2-[1-methyl-5-[(4-methylphenyl)methyl]pyrrole-2-carbonyl]oxybutanedioic acid

C18H19NO6 — CID 57192070

IUPAC2-[1-methyl-5-[(4-methylphenyl)methyl]pyrrole-2-carbonyl]oxybutanedioic acid
SMILESCc1ccc(Cc2ccc(C(=O)OC(CC(=O)O)C(=O)O)n2C)cc1
InChIInChI=1S/C18H19NO6/c1-11-3-5-12(6-4-11)9-13-7-8-14(19(13)2)18(24)25-15(17(22)23)10-16(20)21/h3-8,15H,9-10H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyHQJQLWHHIOBXDH-UHFFFAOYSA-N
MW345.35 g/mol
LogP2.01
Rot. Bonds7

About 2-[1-methyl-5-[(4-methylphenyl)methyl]pyrrole-2-carbonyl]oxybutanedioic acid

2-[1-methyl-5-[(4-methylphenyl)methyl]pyrrole-2-carbonyl]oxybutanedioic acid (PubChem CID 57192070) has the molecular formula C18H19NO6 and a molecular weight of 345.35 g/mol. Its IUPAC name is 2-[1-methyl-5-[(4-methylphenyl)methyl]pyrrole-2-carbonyl]oxybutanedioic acid.

Molecular Properties

Compound Name2-[1-methyl-5-[(4-methylphenyl)methyl]pyrrole-2-carbonyl]oxybutanedioic acid
PubChem CID57192070
Molecular FormulaC18H19NO6
Molecular Weight345.35 g/mol
Exact Mass345.12
IUPAC Name2-[1-methyl-5-[(4-methylphenyl)methyl]pyrrole-2-carbonyl]oxybutanedioic acid
SMILESCc1ccc(Cc2ccc(C(=O)OC(CC(=O)O)C(=O)O)n2C)cc1
InChIInChI=1S/C18H19NO6/c1-11-3-5-12(6-4-11)9-13-7-8-14(19(13)2)18(24)25-15(17(22)23)10-16(20)21/h3-8,15H,9-10H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyHQJQLWHHIOBXDH-UHFFFAOYSA-N
XLogP2.01
TPSA105.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-[(4-methylphenyl)methyl]-1-propan-2-ylpyrrole-2-carboxylate
CID 100793547
(2S)-2-(4-methoxybenzoyl)oxybutanedioic acid
CID 143010204
2-[3,5-bis(1,2-dicarboxyethoxycarbonyl)benzoyl]oxybutanedioic acid
CID 20593255
(2S)-2-[[2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetyl]amino]propanoic acid
CID 70449011
(2S)-2-(3-methylphenoxy)butanedioic acid
CID 141249826
methyl 1-[(4-fluorophenyl)methyl]-5-[(4-methylphenyl)methyl]pyrrole-2-carboxylate
CID 100793579
2,3-bis[(4-methylbenzoyl)oxy]propanoic acid;ethane
CID 143935752
2-(4-methylbenzoyl)oxy-4-oxobutanoic acid
CID 151909277
2-[(4-methylphenyl)methylsulfanylmethyl]butanedioic acid
CID 102585868
(2S)-2-(4-methoxyphenoxy)-3-(4-methylphenyl)propanoic acid
CID 100525673
(3S)-3-[4-(4-methylphenoxy)phenoxy]butanoic acid
CID 103547877
2-acetyloxybutanedioic acid;ethane
CID 90962940

Frequently Asked Questions

What is the IUPAC name of 2-[1-methyl-5-[(4-methylphenyl)methyl]pyrrole-2-carbonyl]oxybutanedioic acid?
The IUPAC name of 2-[1-methyl-5-[(4-methylphenyl)methyl]pyrrole-2-carbonyl]oxybutanedioic acid (CID 57192070) is 2-[1-methyl-5-[(4-methylphenyl)methyl]pyrrole-2-carbonyl]oxybutanedioic acid.
What is the SMILES notation for 2-[1-methyl-5-[(4-methylphenyl)methyl]pyrrole-2-carbonyl]oxybutanedioic acid?
The canonical SMILES for 2-[1-methyl-5-[(4-methylphenyl)methyl]pyrrole-2-carbonyl]oxybutanedioic acid is Cc1ccc(Cc2ccc(C(=O)OC(CC(=O)O)C(=O)O)n2C)cc1.
What is the InChIKey of 2-[1-methyl-5-[(4-methylphenyl)methyl]pyrrole-2-carbonyl]oxybutanedioic acid?
The InChIKey is HQJQLWHHIOBXDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO6/c1-11-3-5-12(6-4-11)9-13-7-8-14(19(13)2)18(24)25-15(17(22)23)10-16(20)21/h3-8,15H,9-10H2,1-2H3,(H,20,21)(H,22,23).
What are the key properties of 2-[1-methyl-5-[(4-methylphenyl)methyl]pyrrole-2-carbonyl]oxybutanedioic acid?
2-[1-methyl-5-[(4-methylphenyl)methyl]pyrrole-2-carbonyl]oxybutanedioic acid has a molecular weight of 345.35 g/mol, XLogP of 2.01, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-methyl-5-[(4-methylphenyl)methyl]pyrrole-2-carbonyl]oxybutanedioic acid is sourced from PubChem (CID 57192070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).