N-[3-chloro-4-[2-oxo-7-[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl]oxychromen-4-yl]phenyl]tetradecanamide

C37H49ClN2O5 — CID 176668524

IUPACN-[3-chloro-4-[2-oxo-7-[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl]oxychromen-4-yl]phenyl]tetradecanamide
SMILESCCCCCCCCCCCCCC(=O)Nc1ccc(-c2cc(=O)oc3cc(O[C@H](C)C(=O)N4CCCCC4)ccc23)c(Cl)c1
InChIInChI=1S/C37H49ClN2O5/c1-3-4-5-6-7-8-9-10-11-12-14-17-35(41)39-28-18-20-30(33(38)24-28)32-26-36(42)45-34-25-29(19-21-31(32)34)44-27(2)37(43)40-22-15-13-16-23-40/h18-21,24-27H,3-17,22-23H2,1-2H3,(H,39,41)/t27-/m1/s1
InChIKeyRFLZGCFGUMMGSZ-HHHXNRCGSA-N
MW637.26 g/mol
LogP9.53
Rot. Bonds17

About N-[3-chloro-4-[2-oxo-7-[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl]oxychromen-4-yl]phenyl]tetradecanamide

N-[3-chloro-4-[2-oxo-7-[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl]oxychromen-4-yl]phenyl]tetradecanamide (PubChem CID 176668524) has the molecular formula C37H49ClN2O5 and a molecular weight of 637.26 g/mol. Its IUPAC name is N-[3-chloro-4-[2-oxo-7-[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl]oxychromen-4-yl]phenyl]tetradecanamide.

Molecular Properties

Compound NameN-[3-chloro-4-[2-oxo-7-[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl]oxychromen-4-yl]phenyl]tetradecanamide
PubChem CID176668524
Molecular FormulaC37H49ClN2O5
Molecular Weight637.26 g/mol
Exact Mass636.33
IUPAC NameN-[3-chloro-4-[2-oxo-7-[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl]oxychromen-4-yl]phenyl]tetradecanamide
SMILESCCCCCCCCCCCCCC(=O)Nc1ccc(-c2cc(=O)oc3cc(O[C@H](C)C(=O)N4CCCCC4)ccc23)c(Cl)c1
InChIInChI=1S/C37H49ClN2O5/c1-3-4-5-6-7-8-9-10-11-12-14-17-35(41)39-28-18-20-30(33(38)24-28)32-26-36(42)45-34-25-29(19-21-31(32)34)44-27(2)37(43)40-22-15-13-16-23-40/h18-21,24-27H,3-17,22-23H2,1-2H3,(H,39,41)/t27-/m1/s1
InChIKeyRFLZGCFGUMMGSZ-HHHXNRCGSA-N
XLogP9.53
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.26
LogP ≤ 59.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[(2R)-2-[4-[2-chloro-4-(tetradecanoylamino)phenyl]-2-oxochromen-7-yl]oxypropanoyl]-ethylamino]acetic acid
CID 169209209
ethyl 2-[4-[2-chloro-4-(tetradecanoylamino)phenyl]-2-oxochromen-7-yl]oxybutanoate
CID 170163816
N-[3-chloro-4-(7-hydroxy-2-oxochromen-4-yl)phenyl]tetradecanamide
CID 169209212
2-[4-[2-chloro-4-(tetradecanoylamino)phenyl]-2-oxochromen-7-yl]acetic acid
CID 176885523
4-(2-chloro-3-fluorophenyl)-7-(1-oxo-1-piperidin-1-ylpropan-2-yl)oxychromen-2-one
CID 142547510
(3S)-1-[(2R)-2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxylic acid
CID 138490769
1-[(2R)-2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxamide
CID 154634606
ethyl (3S)-1-[2-[4-(2-chlorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxylate
CID 138498529
2-chloro-N-[(3S)-1-[2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidin-3-yl]acetamide
CID 138490789
2-[1-[2-[4-(2-chlorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidin-3-yl]acetic acid
CID 138490837
N-[(3S)-1-[(2R)-2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidin-3-yl]prop-2-enamide
CID 138490855
propan-2-yl 2-[(3R)-1-[2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidin-3-yl]acetate
CID 138490815

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[2-oxo-7-[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl]oxychromen-4-yl]phenyl]tetradecanamide?
The IUPAC name of N-[3-chloro-4-[2-oxo-7-[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl]oxychromen-4-yl]phenyl]tetradecanamide (CID 176668524) is N-[3-chloro-4-[2-oxo-7-[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl]oxychromen-4-yl]phenyl]tetradecanamide.
What is the SMILES notation for N-[3-chloro-4-[2-oxo-7-[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl]oxychromen-4-yl]phenyl]tetradecanamide?
The canonical SMILES for N-[3-chloro-4-[2-oxo-7-[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl]oxychromen-4-yl]phenyl]tetradecanamide is CCCCCCCCCCCCCC(=O)Nc1ccc(-c2cc(=O)oc3cc(O[C@H](C)C(=O)N4CCCCC4)ccc23)c(Cl)c1.
What is the InChIKey of N-[3-chloro-4-[2-oxo-7-[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl]oxychromen-4-yl]phenyl]tetradecanamide?
The InChIKey is RFLZGCFGUMMGSZ-HHHXNRCGSA-N. The full InChI is InChI=1S/C37H49ClN2O5/c1-3-4-5-6-7-8-9-10-11-12-14-17-35(41)39-28-18-20-30(33(38)24-28)32-26-36(42)45-34-25-29(19-21-31(32)34)44-27(2)37(43)40-22-15-13-16-23-40/h18-21,24-27H,3-17,22-23H2,1-2H3,(H,39,41)/t27-/m1/s1.
What are the key properties of N-[3-chloro-4-[2-oxo-7-[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl]oxychromen-4-yl]phenyl]tetradecanamide?
N-[3-chloro-4-[2-oxo-7-[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl]oxychromen-4-yl]phenyl]tetradecanamide has a molecular weight of 637.26 g/mol, XLogP of 9.53, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[2-oxo-7-[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl]oxychromen-4-yl]phenyl]tetradecanamide is sourced from PubChem (CID 176668524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).