(E,4R)-7-[[5-[(E)-1-(3-chloro-1H-inden-2-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N,4-trimethylhept-2-enamide;(E,4S)-7-[[5-[(E)-1-(3-chloro-1H-inden-2-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N,4-trimethylhept-2-enamide;(E,4R)-7-[[5-[(E)-1-(3-chloro-1H-inden-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]-N,N,4-trimethylhept-2-enamide;(E,4S)-7-[[5-[(E)-1-(3-chloro-1H-inden-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]-N,N,4-trimethylhept-2-enamide

C138H152Cl4N8O10 — CID 163977131

IUPAC(E,4R)-7-[[5-[(E)-1-(3-chloro-1H-inden-2-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N,4-trimethylhept-2-enamide;(E,4S)-7-[[5-[(E)-1-(3-chloro-1H-inden-2-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N,4-trimethylhept-2-enamide;(E,4R)-7-[[5-[(E)-1-(3-chloro-1H-inden-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]-N,N,4-trimethylhept-2-enamide;(E,4S)-7-[[5-[(E)-1-(3-chloro-1H-inden-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]-N,N,4-trimethylhept-2-enamide
SMILESCC/C(=C(\C1=C(Cl)c2ccccc2C1)c1ccc(OCCC[C@@H](C)/C=C/C(=O)N(C)C)nc1)c1cccc(OC)c1.CC/C(=C(\C1=C(Cl)c2ccccc2C1)c1ccc(OCCC[C@@H](C)/C=C/C(=O)N(C)C)nc1)c1ccccc1.CC/C(=C(\C1=C(Cl)c2ccccc2C1)c1ccc(OCCC[C@H](C)/C=C/C(=O)N(C)C)nc1)c1cccc(OC)c1.CC/C(=C(\C1=C(Cl)c2ccccc2C1)c1ccc(OCCC[C@H](C)/C=C/C(=O)N(C)C)nc1)c1ccccc1
InChIInChI=1S/2C35H39ClN2O3.2C34H37ClN2O2/c2*1-6-29(25-13-9-14-28(21-25)40-5)34(31-22-26-12-7-8-15-30(26)35(31)36)27-17-18-32(37-23-27)41-20-10-11-24(2)16-19-33(39)38(3)4;2*1-5-28(25-13-7-6-8-14-25)33(30-22-26-15-9-10-16-29(26)34(30)35)27-18-19-31(36-23-27)39-21-11-12-24(2)17-20-32(38)37(3)4/h2*7-9,12-19,21,23-24H,6,10-11,20,22H2,1-5H3;2*6-10,13-20,23-24H,5,11-12,21-22H2,1-4H3/b2*19-16+,34-29+;2*20-17+,33-28+/t4*24-/m1010/s1
InChIKeySVDUUSCMRRNSOJ-QYUTVDHLSA-N
MW2224.59 g/mol
LogP32.21
Rot. Bonds46

About (E,4R)-7-[[5-[(E)-1-(3-chloro-1H-inden-2-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N,4-trimethylhept-2-enamide;(E,4S)-7-[[5-[(E)-1-(3-chloro-1H-inden-2-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N,4-trimethylhept-2-enamide;(E,4R)-7-[[5-[(E)-1-(3-chloro-1H-inden-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]-N,N,4-trimethylhept-2-enamide;(E,4S)-7-[[5-[(E)-1-(3-chloro-1H-inden-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]-N,N,4-trimethylhept-2-enamide

(E,4R)-7-[[5-[(E)-1-(3-chloro-1H-inden-2-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N,4-trimethylhept-2-enamide;(E,4S)-7-[[5-[(E)-1-(3-chloro-1H-inden-2-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N,4-trimethylhept-2-enamide;(E,4R)-7-[[5-[(E)-1-(3-chloro-1H-inden-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]-N,N,4-trimethylhept-2-enamide;(E,4S)-7-[[5-[(E)-1-(3-chloro-1H-inden-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]-N,N,4-trimethylhept-2-enamide (PubChem CID 163977131) has the molecular formula C138H152Cl4N8O10 and a molecular weight of 2224.59 g/mol. Its IUPAC name is (E,4R)-7-[[5-[(E)-1-(3-chloro-1H-inden-2-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N,4-trimethylhept-2-enamide;(E,4S)-7-[[5-[(E)-1-(3-chloro-1H-inden-2-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N,4-trimethylhept-2-enamide;(E,4R)-7-[[5-[(E)-1-(3-chloro-1H-inden-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]-N,N,4-trimethylhept-2-enamide;(E,4S)-7-[[5-[(E)-1-(3-chloro-1H-inden-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]-N,N,4-trimethylhept-2-enamide.

Molecular Properties

Compound Name(E,4R)-7-[[5-[(E)-1-(3-chloro-1H-inden-2-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N,4-trimethylhept-2-enamide;(E,4S)-7-[[5-[(E)-1-(3-chloro-1H-inden-2-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N,4-trimethylhept-2-enamide;(E,4R)-7-[[5-[(E)-1-(3-chloro-1H-inden-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]-N,N,4-trimethylhept-2-enamide;(E,4S)-7-[[5-[(E)-1-(3-chloro-1H-inden-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]-N,N,4-trimethylhept-2-enamide
PubChem CID163977131
Molecular FormulaC138H152Cl4N8O10
Molecular Weight2224.59 g/mol
Exact Mass2221.04
IUPAC Name(E,4R)-7-[[5-[(E)-1-(3-chloro-1H-inden-2-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N,4-trimethylhept-2-enamide;(E,4S)-7-[[5-[(E)-1-(3-chloro-1H-inden-2-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N,4-trimethylhept-2-enamide;(E,4R)-7-[[5-[(E)-1-(3-chloro-1H-inden-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]-N,N,4-trimethylhept-2-enamide;(E,4S)-7-[[5-[(E)-1-(3-chloro-1H-inden-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]-N,N,4-trimethylhept-2-enamide
SMILESCC/C(=C(\C1=C(Cl)c2ccccc2C1)c1ccc(OCCC[C@@H](C)/C=C/C(=O)N(C)C)nc1)c1cccc(OC)c1.CC/C(=C(\C1=C(Cl)c2ccccc2C1)c1ccc(OCCC[C@@H](C)/C=C/C(=O)N(C)C)nc1)c1ccccc1.CC/C(=C(\C1=C(Cl)c2ccccc2C1)c1ccc(OCCC[C@H](C)/C=C/C(=O)N(C)C)nc1)c1cccc(OC)c1.CC/C(=C(\C1=C(Cl)c2ccccc2C1)c1ccc(OCCC[C@H](C)/C=C/C(=O)N(C)C)nc1)c1ccccc1
InChIInChI=1S/2C35H39ClN2O3.2C34H37ClN2O2/c2*1-6-29(25-13-9-14-28(21-25)40-5)34(31-22-26-12-7-8-15-30(26)35(31)36)27-17-18-32(37-23-27)41-20-10-11-24(2)16-19-33(39)38(3)4;2*1-5-28(25-13-7-6-8-14-25)33(30-22-26-15-9-10-16-29(26)34(30)35)27-18-19-31(36-23-27)39-21-11-12-24(2)17-20-32(38)37(3)4/h2*7-9,12-19,21,23-24H,6,10-11,20,22H2,1-5H3;2*6-10,13-20,23-24H,5,11-12,21-22H2,1-4H3/b2*19-16+,34-29+;2*20-17+,33-28+/t4*24-/m1010/s1
InChIKeySVDUUSCMRRNSOJ-QYUTVDHLSA-N
XLogP32.21
TPSA188.18 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds46
Heavy Atoms160
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002224.59
LogP ≤ 532.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E,4R)-7-[[5-[(E)-1-(3-chloro-1H-inden-2-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N,4-trimethylhept-2-enamide;(E,4S)-7-[[5-[(E)-1-(3-chloro-1H-inden-2-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N,4-trimethylhept-2-enamide;(E,4R)-7-[[5-[(E)-1-(3-chloro-1H-inden-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]-N,N,4-trimethylhept-2-enamide;(E,4S)-7-[[5-[(E)-1-(3-chloro-1H-inden-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]-N,N,4-trimethylhept-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E,4R)-7-[[5-[(E)-1-(3-chloro-1H-inden-2-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N,4-trimethylhept-2-enamide;(E,4S)-7-[[5-[(E)-1-(3-chloro-1H-inden-2-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N,4-trimethylhept-2-enamide;(E,4R)-7-[[5-[(E)-1-(3-chloro-1H-inden-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]-N,N,4-trimethylhept-2-enamide;(E,4S)-7-[[5-[(E)-1-(3-chloro-1H-inden-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]-N,N,4-trimethylhept-2-enamide?
The IUPAC name of (E,4R)-7-[[5-[(E)-1-(3-chloro-1H-inden-2-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N,4-trimethylhept-2-enamide;(E,4S)-7-[[5-[(E)-1-(3-chloro-1H-inden-2-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N,4-trimethylhept-2-enamide;(E,4R)-7-[[5-[(E)-1-(3-chloro-1H-inden-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]-N,N,4-trimethylhept-2-enamide;(E,4S)-7-[[5-[(E)-1-(3-chloro-1H-inden-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]-N,N,4-trimethylhept-2-enamide (CID 163977131) is (E,4R)-7-[[5-[(E)-1-(3-chloro-1H-inden-2-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N,4-trimethylhept-2-enamide;(E,4S)-7-[[5-[(E)-1-(3-chloro-1H-inden-2-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N,4-trimethylhept-2-enamide;(E,4R)-7-[[5-[(E)-1-(3-chloro-1H-inden-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]-N,N,4-trimethylhept-2-enamide;(E,4S)-7-[[5-[(E)-1-(3-chloro-1H-inden-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]-N,N,4-trimethylhept-2-enamide.
What is the SMILES notation for (E,4R)-7-[[5-[(E)-1-(3-chloro-1H-inden-2-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N,4-trimethylhept-2-enamide;(E,4S)-7-[[5-[(E)-1-(3-chloro-1H-inden-2-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N,4-trimethylhept-2-enamide;(E,4R)-7-[[5-[(E)-1-(3-chloro-1H-inden-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]-N,N,4-trimethylhept-2-enamide;(E,4S)-7-[[5-[(E)-1-(3-chloro-1H-inden-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]-N,N,4-trimethylhept-2-enamide?
The canonical SMILES for (E,4R)-7-[[5-[(E)-1-(3-chloro-1H-inden-2-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N,4-trimethylhept-2-enamide;(E,4S)-7-[[5-[(E)-1-(3-chloro-1H-inden-2-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N,4-trimethylhept-2-enamide;(E,4R)-7-[[5-[(E)-1-(3-chloro-1H-inden-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]-N,N,4-trimethylhept-2-enamide;(E,4S)-7-[[5-[(E)-1-(3-chloro-1H-inden-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]-N,N,4-trimethylhept-2-enamide is CC/C(=C(\C1=C(Cl)c2ccccc2C1)c1ccc(OCCC[C@@H](C)/C=C/C(=O)N(C)C)nc1)c1cccc(OC)c1.CC/C(=C(\C1=C(Cl)c2ccccc2C1)c1ccc(OCCC[C@@H](C)/C=C/C(=O)N(C)C)nc1)c1ccccc1.CC/C(=C(\C1=C(Cl)c2ccccc2C1)c1ccc(OCCC[C@H](C)/C=C/C(=O)N(C)C)nc1)c1cccc(OC)c1.CC/C(=C(\C1=C(Cl)c2ccccc2C1)c1ccc(OCCC[C@H](C)/C=C/C(=O)N(C)C)nc1)c1ccccc1.
What is the InChIKey of (E,4R)-7-[[5-[(E)-1-(3-chloro-1H-inden-2-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N,4-trimethylhept-2-enamide;(E,4S)-7-[[5-[(E)-1-(3-chloro-1H-inden-2-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N,4-trimethylhept-2-enamide;(E,4R)-7-[[5-[(E)-1-(3-chloro-1H-inden-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]-N,N,4-trimethylhept-2-enamide;(E,4S)-7-[[5-[(E)-1-(3-chloro-1H-inden-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]-N,N,4-trimethylhept-2-enamide?
The InChIKey is SVDUUSCMRRNSOJ-QYUTVDHLSA-N. The full InChI is InChI=1S/2C35H39ClN2O3.2C34H37ClN2O2/c2*1-6-29(25-13-9-14-28(21-25)40-5)34(31-22-26-12-7-8-15-30(26)35(31)36)27-17-18-32(37-23-27)41-20-10-11-24(2)16-19-33(39)38(3)4;2*1-5-28(25-13-7-6-8-14-25)33(30-22-26-15-9-10-16-29(26)34(30)35)27-18-19-31(36-23-27)39-21-11-12-24(2)17-20-32(38)37(3)4/h2*7-9,12-19,21,23-24H,6,10-11,20,22H2,1-5H3;2*6-10,13-20,23-24H,5,11-12,21-22H2,1-4H3/b2*19-16+,34-29+;2*20-17+,33-28+/t4*24-/m1010/s1.
What are the key properties of (E,4R)-7-[[5-[(E)-1-(3-chloro-1H-inden-2-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N,4-trimethylhept-2-enamide;(E,4S)-7-[[5-[(E)-1-(3-chloro-1H-inden-2-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N,4-trimethylhept-2-enamide;(E,4R)-7-[[5-[(E)-1-(3-chloro-1H-inden-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]-N,N,4-trimethylhept-2-enamide;(E,4S)-7-[[5-[(E)-1-(3-chloro-1H-inden-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]-N,N,4-trimethylhept-2-enamide?
(E,4R)-7-[[5-[(E)-1-(3-chloro-1H-inden-2-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N,4-trimethylhept-2-enamide;(E,4S)-7-[[5-[(E)-1-(3-chloro-1H-inden-2-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N,4-trimethylhept-2-enamide;(E,4R)-7-[[5-[(E)-1-(3-chloro-1H-inden-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]-N,N,4-trimethylhept-2-enamide;(E,4S)-7-[[5-[(E)-1-(3-chloro-1H-inden-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]-N,N,4-trimethylhept-2-enamide has a molecular weight of 2224.59 g/mol, XLogP of 32.21, 46 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4R)-7-[[5-[(E)-1-(3-chloro-1H-inden-2-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N,4-trimethylhept-2-enamide;(E,4S)-7-[[5-[(E)-1-(3-chloro-1H-inden-2-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N,4-trimethylhept-2-enamide;(E,4R)-7-[[5-[(E)-1-(3-chloro-1H-inden-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]-N,N,4-trimethylhept-2-enamide;(E,4S)-7-[[5-[(E)-1-(3-chloro-1H-inden-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]-N,N,4-trimethylhept-2-enamide is sourced from PubChem (CID 163977131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).