(6-chloro-7-methyl-2-oxochromen-4-yl)methyl (3R)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate

C24H22ClNO5 — CID 2550901

IUPAC(6-chloro-7-methyl-2-oxochromen-4-yl)methyl (3R)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate
SMILESCc1cc2oc(=O)cc(COC(=O)[C@@H]3CC(=O)N(CCc4ccccc4)C3)c2cc1Cl
InChIInChI=1S/C24H22ClNO5/c1-15-9-21-19(12-20(15)25)18(11-23(28)31-21)14-30-24(29)17-10-22(27)26(13-17)8-7-16-5-3-2-4-6-16/h2-6,9,11-12,17H,7-8,10,13-14H2,1H3/t17-/m1/s1
InChIKeyVQNOSNVSJRBANU-QGZVFWFLSA-N
MW439.90 g/mol
LogP3.89
Rot. Bonds6

About (6-chloro-7-methyl-2-oxochromen-4-yl)methyl (3R)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate

(6-chloro-7-methyl-2-oxochromen-4-yl)methyl (3R)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate (PubChem CID 2550901) has the molecular formula C24H22ClNO5 and a molecular weight of 439.90 g/mol. Its IUPAC name is (6-chloro-7-methyl-2-oxochromen-4-yl)methyl (3R)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Name(6-chloro-7-methyl-2-oxochromen-4-yl)methyl (3R)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate
PubChem CID2550901
Molecular FormulaC24H22ClNO5
Molecular Weight439.90 g/mol
Exact Mass439.12
IUPAC Name(6-chloro-7-methyl-2-oxochromen-4-yl)methyl (3R)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate
SMILESCc1cc2oc(=O)cc(COC(=O)[C@@H]3CC(=O)N(CCc4ccccc4)C3)c2cc1Cl
InChIInChI=1S/C24H22ClNO5/c1-15-9-21-19(12-20(15)25)18(11-23(28)31-21)14-30-24(29)17-10-22(27)26(13-17)8-7-16-5-3-2-4-6-16/h2-6,9,11-12,17H,7-8,10,13-14H2,1H3/t17-/m1/s1
InChIKeyVQNOSNVSJRBANU-QGZVFWFLSA-N
XLogP3.89
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.90
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (6-chloro-7-methyl-2-oxochromen-4-yl)methyl (3R)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate with MolForge

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Related Compounds

(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 42898560
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 1-benzofuran-2-carboxylate
CID 7193771
(3S)-N-(4-chloro-2-methoxy-5-methylphenyl)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 51878899
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-chlorobenzoate
CID 7477032
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 1-(furan-2-carbonyl)pyrrolidine-2-carboxylate
CID 55368710
phenacyl 5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate
CID 47004107
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate
CID 7898516
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 25445738
(2-amino-2-oxoethyl) (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate
CID 7898644
[2-(2-chloro-4-methylanilino)-2-oxoethyl] (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate
CID 7898688
oxan-2-ylmethyl 5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate
CID 78769308
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 35834431

Frequently Asked Questions

What is the IUPAC name of (6-chloro-7-methyl-2-oxochromen-4-yl)methyl (3R)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate?
The IUPAC name of (6-chloro-7-methyl-2-oxochromen-4-yl)methyl (3R)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate (CID 2550901) is (6-chloro-7-methyl-2-oxochromen-4-yl)methyl (3R)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for (6-chloro-7-methyl-2-oxochromen-4-yl)methyl (3R)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate?
The canonical SMILES for (6-chloro-7-methyl-2-oxochromen-4-yl)methyl (3R)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate is Cc1cc2oc(=O)cc(COC(=O)[C@@H]3CC(=O)N(CCc4ccccc4)C3)c2cc1Cl.
What is the InChIKey of (6-chloro-7-methyl-2-oxochromen-4-yl)methyl (3R)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate?
The InChIKey is VQNOSNVSJRBANU-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H22ClNO5/c1-15-9-21-19(12-20(15)25)18(11-23(28)31-21)14-30-24(29)17-10-22(27)26(13-17)8-7-16-5-3-2-4-6-16/h2-6,9,11-12,17H,7-8,10,13-14H2,1H3/t17-/m1/s1.
What are the key properties of (6-chloro-7-methyl-2-oxochromen-4-yl)methyl (3R)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate?
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl (3R)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate has a molecular weight of 439.90 g/mol, XLogP of 3.89, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-7-methyl-2-oxochromen-4-yl)methyl (3R)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 2550901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).