(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 1-benzyl-5-oxopyrrolidine-3-carboxylate

C23H20ClNO5 — CID 42898560

IUPAC(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 1-benzyl-5-oxopyrrolidine-3-carboxylate
SMILESCc1cc2oc(=O)cc(COC(=O)C3CC(=O)N(Cc4ccccc4)C3)c2cc1Cl
InChIInChI=1S/C23H20ClNO5/c1-14-7-20-18(10-19(14)24)17(9-22(27)30-20)13-29-23(28)16-8-21(26)25(12-16)11-15-5-3-2-4-6-15/h2-7,9-10,16H,8,11-13H2,1H3
InChIKeyWGERETWNUHVURN-UHFFFAOYSA-N
MW425.87 g/mol
LogP3.85
Rot. Bonds5

About (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 1-benzyl-5-oxopyrrolidine-3-carboxylate

(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 1-benzyl-5-oxopyrrolidine-3-carboxylate (PubChem CID 42898560) has the molecular formula C23H20ClNO5 and a molecular weight of 425.87 g/mol. Its IUPAC name is (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 1-benzyl-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 1-benzyl-5-oxopyrrolidine-3-carboxylate
PubChem CID42898560
Molecular FormulaC23H20ClNO5
Molecular Weight425.87 g/mol
Exact Mass425.10
IUPAC Name(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 1-benzyl-5-oxopyrrolidine-3-carboxylate
SMILESCc1cc2oc(=O)cc(COC(=O)C3CC(=O)N(Cc4ccccc4)C3)c2cc1Cl
InChIInChI=1S/C23H20ClNO5/c1-14-7-20-18(10-19(14)24)17(9-22(27)30-20)13-29-23(28)16-8-21(26)25(12-16)11-15-5-3-2-4-6-15/h2-7,9-10,16H,8,11-13H2,1H3
InChIKeyWGERETWNUHVURN-UHFFFAOYSA-N
XLogP3.85
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.87
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(6-chloro-7-methyl-2-oxochromen-4-yl)methyl (3R)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate
CID 2550901
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 1-benzofuran-2-carboxylate
CID 7193771
(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
methyl (3R)-2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 8758306
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 25445738
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 35834431
(7-ethyl-2-oxochromen-4-yl)methyl (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8524471
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 46793430
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-methoxyacetate
CID 7775949
[2-(2,4-dimethylanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 3404545
(3,4-dimethylphenyl) (3R)-1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 9056820

Frequently Asked Questions

What is the IUPAC name of (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 1-benzyl-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 1-benzyl-5-oxopyrrolidine-3-carboxylate (CID 42898560) is (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 1-benzyl-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 1-benzyl-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 1-benzyl-5-oxopyrrolidine-3-carboxylate is Cc1cc2oc(=O)cc(COC(=O)C3CC(=O)N(Cc4ccccc4)C3)c2cc1Cl.
What is the InChIKey of (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 1-benzyl-5-oxopyrrolidine-3-carboxylate?
The InChIKey is WGERETWNUHVURN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClNO5/c1-14-7-20-18(10-19(14)24)17(9-22(27)30-20)13-29-23(28)16-8-21(26)25(12-16)11-15-5-3-2-4-6-15/h2-7,9-10,16H,8,11-13H2,1H3.
What are the key properties of (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 1-benzyl-5-oxopyrrolidine-3-carboxylate?
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 1-benzyl-5-oxopyrrolidine-3-carboxylate has a molecular weight of 425.87 g/mol, XLogP of 3.85, 5 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 1-benzyl-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 42898560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).