(E)-3-(2-chlorophenyl)-N-[[3-methoxy-4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]-N-(pyridin-3-ylmethyl)prop-2-enamide

C27H27ClN2O4 — CID 42366526

IUPAC(E)-3-(2-chlorophenyl)-N-[[3-methoxy-4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]-N-(pyridin-3-ylmethyl)prop-2-enamide
SMILESCOc1cc(CN(Cc2cccnc2)C(=O)/C=C/c2ccccc2Cl)ccc1O[C@H]1CCOC1
InChIInChI=1S/C27H27ClN2O4/c1-32-26-15-20(8-10-25(26)34-23-12-14-33-19-23)17-30(18-21-5-4-13-29-16-21)27(31)11-9-22-6-2-3-7-24(22)28/h2-11,13,15-16,23H,12,14,17-19H2,1H3/b11-9+/t23-/m0/s1
InChIKeyACROLDVEIQVVOB-NMXNWIABSA-N
MW478.98 g/mol
LogP5.15
Rot. Bonds9

About (E)-3-(2-chlorophenyl)-N-[[3-methoxy-4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]-N-(pyridin-3-ylmethyl)prop-2-enamide

(E)-3-(2-chlorophenyl)-N-[[3-methoxy-4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]-N-(pyridin-3-ylmethyl)prop-2-enamide (PubChem CID 42366526) has the molecular formula C27H27ClN2O4 and a molecular weight of 478.98 g/mol. Its IUPAC name is (E)-3-(2-chlorophenyl)-N-[[3-methoxy-4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]-N-(pyridin-3-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-chlorophenyl)-N-[[3-methoxy-4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]-N-(pyridin-3-ylmethyl)prop-2-enamide
PubChem CID42366526
Molecular FormulaC27H27ClN2O4
Molecular Weight478.98 g/mol
Exact Mass478.17
IUPAC Name(E)-3-(2-chlorophenyl)-N-[[3-methoxy-4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]-N-(pyridin-3-ylmethyl)prop-2-enamide
SMILESCOc1cc(CN(Cc2cccnc2)C(=O)/C=C/c2ccccc2Cl)ccc1O[C@H]1CCOC1
InChIInChI=1S/C27H27ClN2O4/c1-32-26-15-20(8-10-25(26)34-23-12-14-33-19-23)17-30(18-21-5-4-13-29-16-21)27(31)11-9-22-6-2-3-7-24(22)28/h2-11,13,15-16,23H,12,14,17-19H2,1H3/b11-9+/t23-/m0/s1
InChIKeyACROLDVEIQVVOB-NMXNWIABSA-N
XLogP5.15
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.98
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2-chlorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 42432873
N-[[3-methoxy-4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]-N-(pyridin-3-ylmethyl)acetamide
CID 42481284
N-[[3-methoxy-4-(oxolan-3-yloxy)phenyl]methyl]-2-methyl-N-(pyridin-3-ylmethyl)propanamide
CID 45233393
N-[[3-methoxy-4-(oxolan-3-yloxy)phenyl]methyl]-5-methyl-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide
CID 45234882
N-[[3-methoxy-4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]-N-(pyridin-3-ylmethyl)-2-thiophen-3-ylacetamide
CID 26340017
N-[[3-methoxy-4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]-4-morpholin-4-yl-N-(pyridin-3-ylmethyl)benzamide
CID 42277852
N-[[3-methoxy-4-(oxolan-3-yloxy)phenyl]methyl]-2,5-dimethyl-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide
CID 45225911
N-[[3-methoxy-4-(oxolan-3-yloxy)phenyl]methyl]-N-(pyridin-3-ylmethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
CID 45190737
N-[[3-methoxy-4-(oxolan-3-yloxy)phenyl]methyl]-2,3-dimethyl-N-(pyridin-3-ylmethyl)-1H-indole-5-carboxamide
CID 45236153
3-(5-chloro-2-methoxyphenyl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 103598167
(E)-N-[(4-but-2-ynoxyphenyl)methyl]-3-(2-chlorophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 42480447
(E)-3-(2-chlorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]-N-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]prop-2-enamide
CID 42484513

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chlorophenyl)-N-[[3-methoxy-4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]-N-(pyridin-3-ylmethyl)prop-2-enamide?
The IUPAC name of (E)-3-(2-chlorophenyl)-N-[[3-methoxy-4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]-N-(pyridin-3-ylmethyl)prop-2-enamide (CID 42366526) is (E)-3-(2-chlorophenyl)-N-[[3-methoxy-4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]-N-(pyridin-3-ylmethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(2-chlorophenyl)-N-[[3-methoxy-4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]-N-(pyridin-3-ylmethyl)prop-2-enamide?
The canonical SMILES for (E)-3-(2-chlorophenyl)-N-[[3-methoxy-4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]-N-(pyridin-3-ylmethyl)prop-2-enamide is COc1cc(CN(Cc2cccnc2)C(=O)/C=C/c2ccccc2Cl)ccc1O[C@H]1CCOC1.
What is the InChIKey of (E)-3-(2-chlorophenyl)-N-[[3-methoxy-4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]-N-(pyridin-3-ylmethyl)prop-2-enamide?
The InChIKey is ACROLDVEIQVVOB-NMXNWIABSA-N. The full InChI is InChI=1S/C27H27ClN2O4/c1-32-26-15-20(8-10-25(26)34-23-12-14-33-19-23)17-30(18-21-5-4-13-29-16-21)27(31)11-9-22-6-2-3-7-24(22)28/h2-11,13,15-16,23H,12,14,17-19H2,1H3/b11-9+/t23-/m0/s1.
What are the key properties of (E)-3-(2-chlorophenyl)-N-[[3-methoxy-4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]-N-(pyridin-3-ylmethyl)prop-2-enamide?
(E)-3-(2-chlorophenyl)-N-[[3-methoxy-4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]-N-(pyridin-3-ylmethyl)prop-2-enamide has a molecular weight of 478.98 g/mol, XLogP of 5.15, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chlorophenyl)-N-[[3-methoxy-4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]-N-(pyridin-3-ylmethyl)prop-2-enamide is sourced from PubChem (CID 42366526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).