[1-butyl-4-(4-chlorophenyl)-5-[(4-methylphenyl)methyl]-2-methylsulfanylpyrrol-3-yl]-(4-methoxyphenyl)methanone

C31H32ClNO2S — CID 132530353

IUPAC[1-butyl-4-(4-chlorophenyl)-5-[(4-methylphenyl)methyl]-2-methylsulfanylpyrrol-3-yl]-(4-methoxyphenyl)methanone
SMILESCCCCn1c(Cc2ccc(C)cc2)c(-c2ccc(Cl)cc2)c(C(=O)c2ccc(OC)cc2)c1SC
InChIInChI=1S/C31H32ClNO2S/c1-5-6-19-33-27(20-22-9-7-21(2)8-10-22)28(23-11-15-25(32)16-12-23)29(31(33)36-4)30(34)24-13-17-26(35-3)18-14-24/h7-18H,5-6,19-20H2,1-4H3
InChIKeyJAXUZPYDHUXRJI-UHFFFAOYSA-N
MW518.12 g/mol
LogP8.47
Rot. Bonds10

About [1-butyl-4-(4-chlorophenyl)-5-[(4-methylphenyl)methyl]-2-methylsulfanylpyrrol-3-yl]-(4-methoxyphenyl)methanone

[1-butyl-4-(4-chlorophenyl)-5-[(4-methylphenyl)methyl]-2-methylsulfanylpyrrol-3-yl]-(4-methoxyphenyl)methanone (PubChem CID 132530353) has the molecular formula C31H32ClNO2S and a molecular weight of 518.12 g/mol. Its IUPAC name is [1-butyl-4-(4-chlorophenyl)-5-[(4-methylphenyl)methyl]-2-methylsulfanylpyrrol-3-yl]-(4-methoxyphenyl)methanone.

Molecular Properties

Compound Name[1-butyl-4-(4-chlorophenyl)-5-[(4-methylphenyl)methyl]-2-methylsulfanylpyrrol-3-yl]-(4-methoxyphenyl)methanone
PubChem CID132530353
Molecular FormulaC31H32ClNO2S
Molecular Weight518.12 g/mol
Exact Mass517.18
IUPAC Name[1-butyl-4-(4-chlorophenyl)-5-[(4-methylphenyl)methyl]-2-methylsulfanylpyrrol-3-yl]-(4-methoxyphenyl)methanone
SMILESCCCCn1c(Cc2ccc(C)cc2)c(-c2ccc(Cl)cc2)c(C(=O)c2ccc(OC)cc2)c1SC
InChIInChI=1S/C31H32ClNO2S/c1-5-6-19-33-27(20-22-9-7-21(2)8-10-22)28(23-11-15-25(32)16-12-23)29(31(33)36-4)30(34)24-13-17-26(35-3)18-14-24/h7-18H,5-6,19-20H2,1-4H3
InChIKeyJAXUZPYDHUXRJI-UHFFFAOYSA-N
XLogP8.47
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.12
LogP ≤ 58.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[5-benzyl-4-(4-chlorophenyl)-2-methylsulfanyl-1-phenylpyrrol-3-yl]-phenylmethanone
CID 132530342
1,5-dibutyl-4-(4-methoxyphenyl)-2-methylpyrrole-3-carboxamide
CID 3748137
(4-methoxyphenyl)-[4-[4-[(4-methylphenyl)methyl]phenoxy]phenyl]methanone
CID 20789588
N-[5-benzyl-4-(4-methoxyphenyl)-1-methylimidazol-2-yl]-4-chlorobenzamide
CID 135349193
[4-[4-(4-methoxybenzoyl)benzoyl]phenyl]-(4-methylphenyl)methanone
CID 90306891
methane;(4-methoxyphenyl)-(4-methylphenyl)methanone
CID 161368875
1-butyl-5-(4-chlorobenzoyl)-2,4-dimethylpyrrole-3-carboxylic acid
CID 70492937
1-chloro-4-methylbenzene;ethane;1-methoxy-4-methylbenzene
CID 145316184
(4-methylphenyl)-[4-[4-[4-[(4-methylphenyl)methyl]phenoxy]phenoxy]phenyl]methanone
CID 58983765
1-[3-(dimethylamino)propyl]-4-(4-methoxyphenyl)-2-methyl-5-pentylpyrrole-3-carboxamide
CID 3766380
ethyl 4-(4-chlorobenzoyl)-3-(4-methoxyphenyl)-1,2-oxazole-5-carboxylate
CID 132531249
methyl 4-(1-butyl-4-carbamoyl-5-methyl-2-propylpyrrol-3-yl)benzoate
CID 3578013

Frequently Asked Questions

What is the IUPAC name of [1-butyl-4-(4-chlorophenyl)-5-[(4-methylphenyl)methyl]-2-methylsulfanylpyrrol-3-yl]-(4-methoxyphenyl)methanone?
The IUPAC name of [1-butyl-4-(4-chlorophenyl)-5-[(4-methylphenyl)methyl]-2-methylsulfanylpyrrol-3-yl]-(4-methoxyphenyl)methanone (CID 132530353) is [1-butyl-4-(4-chlorophenyl)-5-[(4-methylphenyl)methyl]-2-methylsulfanylpyrrol-3-yl]-(4-methoxyphenyl)methanone.
What is the SMILES notation for [1-butyl-4-(4-chlorophenyl)-5-[(4-methylphenyl)methyl]-2-methylsulfanylpyrrol-3-yl]-(4-methoxyphenyl)methanone?
The canonical SMILES for [1-butyl-4-(4-chlorophenyl)-5-[(4-methylphenyl)methyl]-2-methylsulfanylpyrrol-3-yl]-(4-methoxyphenyl)methanone is CCCCn1c(Cc2ccc(C)cc2)c(-c2ccc(Cl)cc2)c(C(=O)c2ccc(OC)cc2)c1SC.
What is the InChIKey of [1-butyl-4-(4-chlorophenyl)-5-[(4-methylphenyl)methyl]-2-methylsulfanylpyrrol-3-yl]-(4-methoxyphenyl)methanone?
The InChIKey is JAXUZPYDHUXRJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClNO2S/c1-5-6-19-33-27(20-22-9-7-21(2)8-10-22)28(23-11-15-25(32)16-12-23)29(31(33)36-4)30(34)24-13-17-26(35-3)18-14-24/h7-18H,5-6,19-20H2,1-4H3.
What are the key properties of [1-butyl-4-(4-chlorophenyl)-5-[(4-methylphenyl)methyl]-2-methylsulfanylpyrrol-3-yl]-(4-methoxyphenyl)methanone?
[1-butyl-4-(4-chlorophenyl)-5-[(4-methylphenyl)methyl]-2-methylsulfanylpyrrol-3-yl]-(4-methoxyphenyl)methanone has a molecular weight of 518.12 g/mol, XLogP of 8.47, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-butyl-4-(4-chlorophenyl)-5-[(4-methylphenyl)methyl]-2-methylsulfanylpyrrol-3-yl]-(4-methoxyphenyl)methanone is sourced from PubChem (CID 132530353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).