4'-(4-chlorophenyl)-3'-(4-methoxyphenyl)-2-phenylspiro[2H-chromene-3,5'-4H-1,2-oxazole]-4-one

C30H22ClNO4 — CID 101271227

IUPAC4'-(4-chlorophenyl)-3'-(4-methoxyphenyl)-2-phenylspiro[2H-chromene-3,5'-4H-1,2-oxazole]-4-one
SMILESCOc1ccc(C2=NOC3(C(=O)c4ccccc4OC3c3ccccc3)C2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C30H22ClNO4/c1-34-23-17-13-20(14-18-23)27-26(19-11-15-22(31)16-12-19)30(36-32-27)28(33)24-9-5-6-10-25(24)35-29(30)21-7-3-2-4-8-21/h2-18,26,29H,1H3
InChIKeyBBQLHGSZLIXTSR-UHFFFAOYSA-N
MW495.96 g/mol
LogP6.62
Rot. Bonds4

About 4'-(4-chlorophenyl)-3'-(4-methoxyphenyl)-2-phenylspiro[2H-chromene-3,5'-4H-1,2-oxazole]-4-one

4'-(4-chlorophenyl)-3'-(4-methoxyphenyl)-2-phenylspiro[2H-chromene-3,5'-4H-1,2-oxazole]-4-one (PubChem CID 101271227) has the molecular formula C30H22ClNO4 and a molecular weight of 495.96 g/mol. Its IUPAC name is 4'-(4-chlorophenyl)-3'-(4-methoxyphenyl)-2-phenylspiro[2H-chromene-3,5'-4H-1,2-oxazole]-4-one.

Molecular Properties

Compound Name4'-(4-chlorophenyl)-3'-(4-methoxyphenyl)-2-phenylspiro[2H-chromene-3,5'-4H-1,2-oxazole]-4-one
PubChem CID101271227
Molecular FormulaC30H22ClNO4
Molecular Weight495.96 g/mol
Exact Mass495.12
IUPAC Name4'-(4-chlorophenyl)-3'-(4-methoxyphenyl)-2-phenylspiro[2H-chromene-3,5'-4H-1,2-oxazole]-4-one
SMILESCOc1ccc(C2=NOC3(C(=O)c4ccccc4OC3c3ccccc3)C2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C30H22ClNO4/c1-34-23-17-13-20(14-18-23)27-26(19-11-15-22(31)16-12-19)30(36-32-27)28(33)24-9-5-6-10-25(24)35-29(30)21-7-3-2-4-8-21/h2-18,26,29H,1H3
InChIKeyBBQLHGSZLIXTSR-UHFFFAOYSA-N
XLogP6.62
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.96
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4'-(4-chlorophenyl)-3'-(4-methoxyphenyl)-2-phenylspiro[2H-chromene-3,5'-4H-1,2-oxazole]-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,3S,4'R)-3',4'-bis(4-chlorophenyl)-2-phenylspiro[2H-chromene-3,5'-4H-1,2-oxazole]-4-one
CID 139065839
(3R,4'R)-3',4'-bis(4-methoxyphenyl)spiro[1-benzofuran-3,5'-4H-1,2-oxazole]-2-one
CID 102154957
(2S,3R)-2,3'-diphenylspiro[2H-chromene-3,2'-oxirane]-4-one
CID 177403200
(2R,3S,3'R)-3'-(2-methoxyphenyl)-2-phenylspiro[2H-chromene-3,2'-oxirane]-4-one
CID 6554166
(3S,4'R)-7-chloro-3'-(4-methoxyphenyl)-4'-phenylspiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one
CID 73054745
methyl (2S,2'S,3S,3'S,5'S)-1'-benzyl-3'-(4-chlorophenyl)-5'-(4-methoxyphenyl)-4-oxo-2-phenylspiro[2H-chromene-3,4'-pyrrolidine]-2'-carboxylate
CID 101210558
1-[5-hydroxy-3-(4-methoxyphenyl)-4-phenyl-4H-1,2-oxazol-5-yl]cyclopropane-1-carboxylic acid
CID 140536855
3'-(4-fluorophenyl)-2-phenylspiro[2H-chromene-3,2'-oxirane]-4-one
CID 3856663
(2R,3S,3'R)-3'-(4-fluorophenyl)-2-phenylspiro[2H-chromene-3,2'-oxirane]-4-one
CID 6554165
(2S,3R,4'S)-4'-(4-chlorophenyl)-2-phenylspiro[2H-chromene-3,5'-3,4-dihydropyrazole]-4-one
CID 98388068
(3S,4'R)-4'-(4-methoxyphenyl)-3'-phenylspiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one
CID 12981966
(2S,3S,4'S)-1'-benzyl-4'-(4-methoxyphenyl)-2-phenylspiro[2H-chromene-3,3'-pyrrolidine]-4-one
CID 11225287

Frequently Asked Questions

What is the IUPAC name of 4'-(4-chlorophenyl)-3'-(4-methoxyphenyl)-2-phenylspiro[2H-chromene-3,5'-4H-1,2-oxazole]-4-one?
The IUPAC name of 4'-(4-chlorophenyl)-3'-(4-methoxyphenyl)-2-phenylspiro[2H-chromene-3,5'-4H-1,2-oxazole]-4-one (CID 101271227) is 4'-(4-chlorophenyl)-3'-(4-methoxyphenyl)-2-phenylspiro[2H-chromene-3,5'-4H-1,2-oxazole]-4-one.
What is the SMILES notation for 4'-(4-chlorophenyl)-3'-(4-methoxyphenyl)-2-phenylspiro[2H-chromene-3,5'-4H-1,2-oxazole]-4-one?
The canonical SMILES for 4'-(4-chlorophenyl)-3'-(4-methoxyphenyl)-2-phenylspiro[2H-chromene-3,5'-4H-1,2-oxazole]-4-one is COc1ccc(C2=NOC3(C(=O)c4ccccc4OC3c3ccccc3)C2c2ccc(Cl)cc2)cc1.
What is the InChIKey of 4'-(4-chlorophenyl)-3'-(4-methoxyphenyl)-2-phenylspiro[2H-chromene-3,5'-4H-1,2-oxazole]-4-one?
The InChIKey is BBQLHGSZLIXTSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22ClNO4/c1-34-23-17-13-20(14-18-23)27-26(19-11-15-22(31)16-12-19)30(36-32-27)28(33)24-9-5-6-10-25(24)35-29(30)21-7-3-2-4-8-21/h2-18,26,29H,1H3.
What are the key properties of 4'-(4-chlorophenyl)-3'-(4-methoxyphenyl)-2-phenylspiro[2H-chromene-3,5'-4H-1,2-oxazole]-4-one?
4'-(4-chlorophenyl)-3'-(4-methoxyphenyl)-2-phenylspiro[2H-chromene-3,5'-4H-1,2-oxazole]-4-one has a molecular weight of 495.96 g/mol, XLogP of 6.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4'-(4-chlorophenyl)-3'-(4-methoxyphenyl)-2-phenylspiro[2H-chromene-3,5'-4H-1,2-oxazole]-4-one is sourced from PubChem (CID 101271227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).