8-chloro-N-[(2S)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]cyclohexylidene]propan-2-yl]-4-oxochromene-2-carboxamide

About 8-chloro-N-[(2S)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]cyclohexylidene]propan-2-yl]-4-oxochromene-2-carboxamide

8-chloro-N-[(2S)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]cyclohexylidene]propan-2-yl]-4-oxochromene-2-carboxamide (PubChem CID 58917714) has the molecular formula C37H36Cl2N2O4 and a molecular weight of 643.61 g/mol. Its IUPAC name is 8-chloro-N-[(2S)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]cyclohexylidene]propan-2-yl]-4-oxochromene-2-carboxamide.

Molecular Properties

Compound Name	8-chloro-N-[(2S)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]cyclohexylidene]propan-2-yl]-4-oxochromene-2-carboxamide
PubChem CID	58917714
Molecular Formula	C37H36Cl2N2O4
Molecular Weight	643.61 g/mol
Exact Mass	642.21
IUPAC Name	8-chloro-N-[(2S)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]cyclohexylidene]propan-2-yl]-4-oxochromene-2-carboxamide
SMILES	O=C(N[C@H](C=C1CCC(c2ccccc2CN2CCCCC2=O)CC1)Cc1ccc(Cl)cc1)c1cc(=O)c2cccc(Cl)c2o1
InChI	InChI=1S/C37H36Cl2N2O4/c38-28-17-13-25(14-18-28)21-29(40-37(44)34-22-33(42)31-8-5-9-32(39)36(31)45-34)20-24-11-15-26(16-12-24)30-7-2-1-6-27(30)23-41-19-4-3-10-35(41)43/h1-2,5-9,13-14,17-18,20,22,26,29H,3-4,10-12,15-16,19,21,23H2,(H,40,44)/b24-20-/t26?,29-/m1/s1
InChIKey	LQAMQLHROYDDDP-DXBPOTIQSA-N
XLogP	8.24
TPSA	79.62 Å²
H-Bond Donors	1
H-Bond Acceptors	4
Rotatable Bonds	8
Heavy Atoms	45
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.61
LogP ≤ 5	8.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 8-chloro-N-[(2S)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]cyclohexylidene]propan-2-yl]-4-oxochromene-2-carboxamide?

The IUPAC name of 8-chloro-N-[(2S)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]cyclohexylidene]propan-2-yl]-4-oxochromene-2-carboxamide (CID 58917714) is 8-chloro-N-[(2S)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]cyclohexylidene]propan-2-yl]-4-oxochromene-2-carboxamide.

What is the SMILES notation for 8-chloro-N-[(2S)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]cyclohexylidene]propan-2-yl]-4-oxochromene-2-carboxamide?

The canonical SMILES for 8-chloro-N-[(2S)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]cyclohexylidene]propan-2-yl]-4-oxochromene-2-carboxamide is O=C(N[C@H](C=C1CCC(c2ccccc2CN2CCCCC2=O)CC1)Cc1ccc(Cl)cc1)c1cc(=O)c2cccc(Cl)c2o1.

What is the InChIKey of 8-chloro-N-[(2S)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]cyclohexylidene]propan-2-yl]-4-oxochromene-2-carboxamide?

The InChIKey is LQAMQLHROYDDDP-DXBPOTIQSA-N. The full InChI is InChI=1S/C37H36Cl2N2O4/c38-28-17-13-25(14-18-28)21-29(40-37(44)34-22-33(42)31-8-5-9-32(39)36(31)45-34)20-24-11-15-26(16-12-24)30-7-2-1-6-27(30)23-41-19-4-3-10-35(41)43/h1-2,5-9,13-14,17-18,20,22,26,29H,3-4,10-12,15-16,19,21,23H2,(H,40,44)/b24-20-/t26?,29-/m1/s1.

What are the key properties of 8-chloro-N-[(2S)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]cyclohexylidene]propan-2-yl]-4-oxochromene-2-carboxamide?

8-chloro-N-[(2S)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]cyclohexylidene]propan-2-yl]-4-oxochromene-2-carboxamide has a molecular weight of 643.61 g/mol, XLogP of 8.24, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-N-[(2S)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]cyclohexylidene]propan-2-yl]-4-oxochromene-2-carboxamide is sourced from PubChem (CID 58917714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).