[2-(4-chlorophenyl)-7-methyl-4-oxochromen-3-yl] 1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate

C28H22ClNO6 — CID 4302198

IUPAC[2-(4-chlorophenyl)-7-methyl-4-oxochromen-3-yl] 1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOc1ccc(N2CC(C(=O)Oc3c(-c4ccc(Cl)cc4)oc4cc(C)ccc4c3=O)CC2=O)cc1
InChIInChI=1S/C28H22ClNO6/c1-16-3-12-22-23(13-16)35-26(17-4-6-19(29)7-5-17)27(25(22)32)36-28(33)18-14-24(31)30(15-18)20-8-10-21(34-2)11-9-20/h3-13,18H,14-15H2,1-2H3
InChIKeyLMWCGROASUXLHK-UHFFFAOYSA-N
MW503.94 g/mol
LogP5.39
Rot. Bonds5

About [2-(4-chlorophenyl)-7-methyl-4-oxochromen-3-yl] 1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate

[2-(4-chlorophenyl)-7-methyl-4-oxochromen-3-yl] 1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 4302198) has the molecular formula C28H22ClNO6 and a molecular weight of 503.94 g/mol. Its IUPAC name is [2-(4-chlorophenyl)-7-methyl-4-oxochromen-3-yl] 1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-(4-chlorophenyl)-7-methyl-4-oxochromen-3-yl] 1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID4302198
Molecular FormulaC28H22ClNO6
Molecular Weight503.94 g/mol
Exact Mass503.11
IUPAC Name[2-(4-chlorophenyl)-7-methyl-4-oxochromen-3-yl] 1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOc1ccc(N2CC(C(=O)Oc3c(-c4ccc(Cl)cc4)oc4cc(C)ccc4c3=O)CC2=O)cc1
InChIInChI=1S/C28H22ClNO6/c1-16-3-12-22-23(13-16)35-26(17-4-6-19(29)7-5-17)27(25(22)32)36-28(33)18-14-24(31)30(15-18)20-8-10-21(34-2)11-9-20/h3-13,18H,14-15H2,1-2H3
InChIKeyLMWCGROASUXLHK-UHFFFAOYSA-N
XLogP5.39
TPSA86.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.94
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(furan-2-yl)-7-methyl-4-oxochromen-3-yl] 1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 5059337
[2-(4-tert-butylphenyl)-6-chloro-4-oxochromen-3-yl] 1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 4605840
(4-methoxyphenyl) (3R)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 7220496
(4-methoxyphenyl) (3S)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057140
[6-chloro-2-(4-methoxyphenyl)-4-oxochromen-3-yl] cyclohexanecarboxylate
CID 7747103
methyl (3R)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 758329
(4-formylphenyl) (3S)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057130
(4-formylphenyl) (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9056824
(4-methoxyphenyl) 1-(3-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 43044149
methyl 2-[2-(4-methoxyphenyl)-7-methyl-4-oxochromen-3-yl]oxypropanoate
CID 5172607
(4-methoxyphenyl) 1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 42999797
(4-ethylphenyl) (3S)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057558

Frequently Asked Questions

What is the IUPAC name of [2-(4-chlorophenyl)-7-methyl-4-oxochromen-3-yl] 1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-(4-chlorophenyl)-7-methyl-4-oxochromen-3-yl] 1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate (CID 4302198) is [2-(4-chlorophenyl)-7-methyl-4-oxochromen-3-yl] 1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-(4-chlorophenyl)-7-methyl-4-oxochromen-3-yl] 1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-(4-chlorophenyl)-7-methyl-4-oxochromen-3-yl] 1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate is COc1ccc(N2CC(C(=O)Oc3c(-c4ccc(Cl)cc4)oc4cc(C)ccc4c3=O)CC2=O)cc1.
What is the InChIKey of [2-(4-chlorophenyl)-7-methyl-4-oxochromen-3-yl] 1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is LMWCGROASUXLHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClNO6/c1-16-3-12-22-23(13-16)35-26(17-4-6-19(29)7-5-17)27(25(22)32)36-28(33)18-14-24(31)30(15-18)20-8-10-21(34-2)11-9-20/h3-13,18H,14-15H2,1-2H3.
What are the key properties of [2-(4-chlorophenyl)-7-methyl-4-oxochromen-3-yl] 1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
[2-(4-chlorophenyl)-7-methyl-4-oxochromen-3-yl] 1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 503.94 g/mol, XLogP of 5.39, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chlorophenyl)-7-methyl-4-oxochromen-3-yl] 1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 4302198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).