[2-(4-tert-butylphenyl)-6-chloro-4-oxochromen-3-yl] 1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate

C30H25Cl2NO5 — CID 4605840

IUPAC[2-(4-tert-butylphenyl)-6-chloro-4-oxochromen-3-yl] 1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCC(C)(C)c1ccc(-c2oc3ccc(Cl)cc3c(=O)c2OC(=O)C2CC(=O)N(c3ccc(Cl)cc3)C2)cc1
InChIInChI=1S/C30H25Cl2NO5/c1-30(2,3)19-6-4-17(5-7-19)27-28(26(35)23-15-21(32)10-13-24(23)37-27)38-29(36)18-14-25(34)33(16-18)22-11-8-20(31)9-12-22/h4-13,15,18H,14,16H2,1-3H3
InChIKeyRYLGFBMVGSGFFB-UHFFFAOYSA-N
MW550.44 g/mol
LogP7.02
Rot. Bonds4

About [2-(4-tert-butylphenyl)-6-chloro-4-oxochromen-3-yl] 1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate

[2-(4-tert-butylphenyl)-6-chloro-4-oxochromen-3-yl] 1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 4605840) has the molecular formula C30H25Cl2NO5 and a molecular weight of 550.44 g/mol. Its IUPAC name is [2-(4-tert-butylphenyl)-6-chloro-4-oxochromen-3-yl] 1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-(4-tert-butylphenyl)-6-chloro-4-oxochromen-3-yl] 1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID4605840
Molecular FormulaC30H25Cl2NO5
Molecular Weight550.44 g/mol
Exact Mass549.11
IUPAC Name[2-(4-tert-butylphenyl)-6-chloro-4-oxochromen-3-yl] 1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCC(C)(C)c1ccc(-c2oc3ccc(Cl)cc3c(=O)c2OC(=O)C2CC(=O)N(c3ccc(Cl)cc3)C2)cc1
InChIInChI=1S/C30H25Cl2NO5/c1-30(2,3)19-6-4-17(5-7-19)27-28(26(35)23-15-21(32)10-13-24(23)37-27)38-29(36)18-14-25(34)33(16-18)22-11-8-20(31)9-12-22/h4-13,15,18H,14,16H2,1-3H3
InChIKeyRYLGFBMVGSGFFB-UHFFFAOYSA-N
XLogP7.02
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.44
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-chlorophenyl)-7-methyl-4-oxochromen-3-yl] 1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 4302198
(4-tert-butylphenyl) 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 5138489
methyl (3R)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 758329
methyl 1-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-5-oxopyrrolidine-3-carboxylate
CID 50880032
(4-methoxyphenyl) (3R)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 7220496
1-(4-tert-butylphenyl)-N-(4-chloro-2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 113187278
(2,6-dimethylphenyl) (3R)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057061
(4-ethylphenyl) (3S)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057558
[2-(furan-2-yl)-7-methyl-4-oxochromen-3-yl] 1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 5059337
(3R)-N-(5-tert-butyl-2-methoxyphenyl)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 7299277
(2S)-2-[6-chloro-2-(4-chlorophenyl)-4-oxochromen-3-yl]oxypropanoic acid
CID 7747088
(3S)-1-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 94068450

Frequently Asked Questions

What is the IUPAC name of [2-(4-tert-butylphenyl)-6-chloro-4-oxochromen-3-yl] 1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-(4-tert-butylphenyl)-6-chloro-4-oxochromen-3-yl] 1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate (CID 4605840) is [2-(4-tert-butylphenyl)-6-chloro-4-oxochromen-3-yl] 1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-(4-tert-butylphenyl)-6-chloro-4-oxochromen-3-yl] 1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-(4-tert-butylphenyl)-6-chloro-4-oxochromen-3-yl] 1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate is CC(C)(C)c1ccc(-c2oc3ccc(Cl)cc3c(=O)c2OC(=O)C2CC(=O)N(c3ccc(Cl)cc3)C2)cc1.
What is the InChIKey of [2-(4-tert-butylphenyl)-6-chloro-4-oxochromen-3-yl] 1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is RYLGFBMVGSGFFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25Cl2NO5/c1-30(2,3)19-6-4-17(5-7-19)27-28(26(35)23-15-21(32)10-13-24(23)37-27)38-29(36)18-14-25(34)33(16-18)22-11-8-20(31)9-12-22/h4-13,15,18H,14,16H2,1-3H3.
What are the key properties of [2-(4-tert-butylphenyl)-6-chloro-4-oxochromen-3-yl] 1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate?
[2-(4-tert-butylphenyl)-6-chloro-4-oxochromen-3-yl] 1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 550.44 g/mol, XLogP of 7.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-tert-butylphenyl)-6-chloro-4-oxochromen-3-yl] 1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 4605840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).