1-chloro-4-methylbenzene;7-methoxy-4-oxo-N-[2-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]cyclohexylidene]ethyl]chromene-2-carboxamide

About 1-chloro-4-methylbenzene;7-methoxy-4-oxo-N-[2-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]cyclohexylidene]ethyl]chromene-2-carboxamide

1-chloro-4-methylbenzene;7-methoxy-4-oxo-N-[2-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]cyclohexylidene]ethyl]chromene-2-carboxamide (PubChem CID 142942104) has the molecular formula C37H39ClN2O5 and a molecular weight of 627.18 g/mol. Its IUPAC name is 1-chloro-4-methylbenzene;7-methoxy-4-oxo-N-[2-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]cyclohexylidene]ethyl]chromene-2-carboxamide.

Molecular Properties

Compound Name	1-chloro-4-methylbenzene;7-methoxy-4-oxo-N-[2-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]cyclohexylidene]ethyl]chromene-2-carboxamide
PubChem CID	142942104
Molecular Formula	C37H39ClN2O5
Molecular Weight	627.18 g/mol
Exact Mass	626.25
IUPAC Name	1-chloro-4-methylbenzene;7-methoxy-4-oxo-N-[2-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]cyclohexylidene]ethyl]chromene-2-carboxamide
SMILES	COc1ccc2c(=O)cc(C(=O)NCC=C3CCC(c4ccccc4CN4CCCC4=O)CC3)oc2c1.Cc1ccc(Cl)cc1
InChI	InChI=1S/C30H32N2O5.C7H7Cl/c1-36-23-12-13-25-26(33)18-28(37-27(25)17-23)30(35)31-15-14-20-8-10-21(11-9-20)24-6-3-2-5-22(24)19-32-16-4-7-29(32)34;1-6-2-4-7(8)5-3-6/h2-3,5-6,12-14,17-18,21H,4,7-11,15-16,19H2,1H3,(H,31,35);2-5H,1H3/b20-14-;
InChIKey	LGOWEISRFJZPGS-VSOKSMTPSA-N
XLogP	7.59
TPSA	88.85 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	7
Heavy Atoms	45
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.18
LogP ≤ 5	7.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-methylbenzene;7-methoxy-4-oxo-N-[2-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]cyclohexylidene]ethyl]chromene-2-carboxamide?

The IUPAC name of 1-chloro-4-methylbenzene;7-methoxy-4-oxo-N-[2-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]cyclohexylidene]ethyl]chromene-2-carboxamide (CID 142942104) is 1-chloro-4-methylbenzene;7-methoxy-4-oxo-N-[2-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]cyclohexylidene]ethyl]chromene-2-carboxamide.

What is the SMILES notation for 1-chloro-4-methylbenzene;7-methoxy-4-oxo-N-[2-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]cyclohexylidene]ethyl]chromene-2-carboxamide?

The canonical SMILES for 1-chloro-4-methylbenzene;7-methoxy-4-oxo-N-[2-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]cyclohexylidene]ethyl]chromene-2-carboxamide is COc1ccc2c(=O)cc(C(=O)NCC=C3CCC(c4ccccc4CN4CCCC4=O)CC3)oc2c1.Cc1ccc(Cl)cc1.

What is the InChIKey of 1-chloro-4-methylbenzene;7-methoxy-4-oxo-N-[2-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]cyclohexylidene]ethyl]chromene-2-carboxamide?

The InChIKey is LGOWEISRFJZPGS-VSOKSMTPSA-N. The full InChI is InChI=1S/C30H32N2O5.C7H7Cl/c1-36-23-12-13-25-26(33)18-28(37-27(25)17-23)30(35)31-15-14-20-8-10-21(11-9-20)24-6-3-2-5-22(24)19-32-16-4-7-29(32)34;1-6-2-4-7(8)5-3-6/h2-3,5-6,12-14,17-18,21H,4,7-11,15-16,19H2,1H3,(H,31,35);2-5H,1H3/b20-14-;.

What are the key properties of 1-chloro-4-methylbenzene;7-methoxy-4-oxo-N-[2-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]cyclohexylidene]ethyl]chromene-2-carboxamide?

1-chloro-4-methylbenzene;7-methoxy-4-oxo-N-[2-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]cyclohexylidene]ethyl]chromene-2-carboxamide has a molecular weight of 627.18 g/mol, XLogP of 7.59, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-chloro-4-methylbenzene;7-methoxy-4-oxo-N-[2-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]cyclohexylidene]ethyl]chromene-2-carboxamide is sourced from PubChem (CID 142942104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).