2-[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]acetic acid;2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetic acid

C30H29ClN2O6 — CID 67705084

IUPAC2-[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]acetic acid;2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetic acid
SMILESCc1cc(CC(=O)O)n(C)c1C(=O)c1ccc(Cl)cc1.Cc1ccc(C(=O)c2ccc(CC(=O)O)n2C)cc1
InChIInChI=1S/C15H14ClNO3.C15H15NO3/c1-9-7-12(8-13(18)19)17(2)14(9)15(20)10-3-5-11(16)6-4-10;1-10-3-5-11(6-4-10)15(19)13-8-7-12(16(13)2)9-14(17)18/h3-7H,8H2,1-2H3,(H,18,19);3-8H,9H2,1-2H3,(H,17,18)
InChIKeyTXMSBLCSVMAVNS-UHFFFAOYSA-N
MW549.02 g/mol
LogP5.04
Rot. Bonds8

About 2-[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]acetic acid;2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetic acid

2-[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]acetic acid;2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetic acid (PubChem CID 67705084) has the molecular formula C30H29ClN2O6 and a molecular weight of 549.02 g/mol. Its IUPAC name is 2-[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]acetic acid;2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]acetic acid;2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetic acid
PubChem CID67705084
Molecular FormulaC30H29ClN2O6
Molecular Weight549.02 g/mol
Exact Mass548.17
IUPAC Name2-[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]acetic acid;2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetic acid
SMILESCc1cc(CC(=O)O)n(C)c1C(=O)c1ccc(Cl)cc1.Cc1ccc(C(=O)c2ccc(CC(=O)O)n2C)cc1
InChIInChI=1S/C15H14ClNO3.C15H15NO3/c1-9-7-12(8-13(18)19)17(2)14(9)15(20)10-3-5-11(16)6-4-10;1-10-3-5-11(6-4-10)15(19)13-8-7-12(16(13)2)9-14(17)18/h3-7H,8H2,1-2H3,(H,18,19);3-8H,9H2,1-2H3,(H,17,18)
InChIKeyTXMSBLCSVMAVNS-UHFFFAOYSA-N
XLogP5.04
TPSA118.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.02
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]acetic acid;dihydrate
CID 67900085
2-[5-(4-bromobenzoyl)-1-methylpyrrol-2-yl]acetic acid
CID 18424149
2-[3-chloro-1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetic acid
CID 21411833
sodium 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate
CID 23665411
2-[5-[4-(4-methoxyphenyl)benzoyl]-1-methylpyrrol-2-yl]acetic acid
CID 54131688
(2S)-2-[[2-[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]acetyl]amino]-4-methylsulfanylbutanoic acid
CID 70468981
(4-chlorophenyl)-[5-[(4-hydroxyphenyl)methyl]-1,3-dimethylpyrrol-2-yl]methanone
CID 15870201
amino 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate;ethane
CID 171511988
2-[1-methyl-5-[4-(2-phenylethyl)benzoyl]pyrrol-2-yl]acetic acid
CID 67677357
2-[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]-N-pyridin-2-ylacetamide
CID 13277467
(2S)-2-[[2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetyl]amino]propanoic acid
CID 70449011
2-[4-chloro-1-methyl-5-[4-(trifluoromethyl)benzoyl]pyrrol-2-yl]acetic acid
CID 21411901

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]acetic acid;2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetic acid?
The IUPAC name of 2-[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]acetic acid;2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetic acid (CID 67705084) is 2-[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]acetic acid;2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetic acid.
What is the SMILES notation for 2-[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]acetic acid;2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetic acid?
The canonical SMILES for 2-[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]acetic acid;2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetic acid is Cc1cc(CC(=O)O)n(C)c1C(=O)c1ccc(Cl)cc1.Cc1ccc(C(=O)c2ccc(CC(=O)O)n2C)cc1.
What is the InChIKey of 2-[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]acetic acid;2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetic acid?
The InChIKey is TXMSBLCSVMAVNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNO3.C15H15NO3/c1-9-7-12(8-13(18)19)17(2)14(9)15(20)10-3-5-11(16)6-4-10;1-10-3-5-11(6-4-10)15(19)13-8-7-12(16(13)2)9-14(17)18/h3-7H,8H2,1-2H3,(H,18,19);3-8H,9H2,1-2H3,(H,17,18).
What are the key properties of 2-[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]acetic acid;2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetic acid?
2-[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]acetic acid;2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetic acid has a molecular weight of 549.02 g/mol, XLogP of 5.04, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]acetic acid;2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetic acid is sourced from PubChem (CID 67705084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).