2-[4-[(1,4-dimethylpyrrole-2-carbonyl)oxymethyl]phenyl]acetic acid;4-[(4-methyl-1H-pyrrole-2-carbonyl)oxymethyl]benzoic acid

C30H30N2O8 — CID 158239113

IUPAC2-[4-[(1,4-dimethylpyrrole-2-carbonyl)oxymethyl]phenyl]acetic acid;4-[(4-methyl-1H-pyrrole-2-carbonyl)oxymethyl]benzoic acid
SMILESCc1c[nH]c(C(=O)OCc2ccc(C(=O)O)cc2)c1.Cc1cc(C(=O)OCc2ccc(CC(=O)O)cc2)n(C)c1
InChIInChI=1S/C16H17NO4.C14H13NO4/c1-11-7-14(17(2)9-11)16(20)21-10-13-5-3-12(4-6-13)8-15(18)19;1-9-6-12(15-7-9)14(18)19-8-10-2-4-11(5-3-10)13(16)17/h3-7,9H,8,10H2,1-2H3,(H,18,19);2-7,15H,8H2,1H3,(H,16,17)
InChIKeyGFIDQFAUVSQCHU-UHFFFAOYSA-N
MW546.58 g/mol
LogP4.70
Rot. Bonds9

About 2-[4-[(1,4-dimethylpyrrole-2-carbonyl)oxymethyl]phenyl]acetic acid;4-[(4-methyl-1H-pyrrole-2-carbonyl)oxymethyl]benzoic acid

2-[4-[(1,4-dimethylpyrrole-2-carbonyl)oxymethyl]phenyl]acetic acid;4-[(4-methyl-1H-pyrrole-2-carbonyl)oxymethyl]benzoic acid (PubChem CID 158239113) has the molecular formula C30H30N2O8 and a molecular weight of 546.58 g/mol. Its IUPAC name is 2-[4-[(1,4-dimethylpyrrole-2-carbonyl)oxymethyl]phenyl]acetic acid;4-[(4-methyl-1H-pyrrole-2-carbonyl)oxymethyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[(1,4-dimethylpyrrole-2-carbonyl)oxymethyl]phenyl]acetic acid;4-[(4-methyl-1H-pyrrole-2-carbonyl)oxymethyl]benzoic acid
PubChem CID158239113
Molecular FormulaC30H30N2O8
Molecular Weight546.58 g/mol
Exact Mass546.20
IUPAC Name2-[4-[(1,4-dimethylpyrrole-2-carbonyl)oxymethyl]phenyl]acetic acid;4-[(4-methyl-1H-pyrrole-2-carbonyl)oxymethyl]benzoic acid
SMILESCc1c[nH]c(C(=O)OCc2ccc(C(=O)O)cc2)c1.Cc1cc(C(=O)OCc2ccc(CC(=O)O)cc2)n(C)c1
InChIInChI=1S/C16H17NO4.C14H13NO4/c1-11-7-14(17(2)9-11)16(20)21-10-13-5-3-12(4-6-13)8-15(18)19;1-9-6-12(15-7-9)14(18)19-8-10-2-4-11(5-3-10)13(16)17/h3-7,9H,8,10H2,1-2H3,(H,18,19);2-7,15H,8H2,1H3,(H,16,17)
InChIKeyGFIDQFAUVSQCHU-UHFFFAOYSA-N
XLogP4.70
TPSA147.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.58
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-phenethyl-1H-pyrrole-2-carboxylic Acid
CID 11845294
4-(5-Phenyl-4-pyridin-4-yl-1H-pyrrol-2-yl)-benzoic acid ethyl ester
CID 44323946
3-(4-Fluorophenyl)-1-methyl-4-(4-pyridinyl)-5-(1,2,3,6-tetrahydro-4-pyridinyl)-1H-pyrrole-2-carboxylic acid methyl ester
CID 44419781
US8785489, 4-{[({4-[2-(ethoxycarbonyl)-1H-indol-5-yl]pyridin-2-yl}carbonyl)amino]methyl}benzoic acid
CID 45376871
methyl 4-phenyl-1H-pyrrole-2-carboxylate
CID 11593641
4-[4-(4-Fluoro-phenyl)-5-pyridin-4-yl-1H-pyrrol-2-yl]-benzoic acid ethyl ester
CID 44373103
ethyl 5-(4-fluorophenyl)-4-(pyridin-4-yl)-1H-pyrrole-2-carboxylate
CID 44411453
(4-Tert-butylphenyl)methyl 1-methylpyrrole-2-carboxylate
CID 2111915
[2-[4-(2-Acetamidoethyl)phenyl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 9467964
Lycogarubicacid methyl ester
CID 11338520
Lycogarubin C
CID 11037060
ethyl 4-[(3E)-3-[hydroxy(pyridin-3-yl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate
CID 90036087

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1,4-dimethylpyrrole-2-carbonyl)oxymethyl]phenyl]acetic acid;4-[(4-methyl-1H-pyrrole-2-carbonyl)oxymethyl]benzoic acid?
The IUPAC name of 2-[4-[(1,4-dimethylpyrrole-2-carbonyl)oxymethyl]phenyl]acetic acid;4-[(4-methyl-1H-pyrrole-2-carbonyl)oxymethyl]benzoic acid (CID 158239113) is 2-[4-[(1,4-dimethylpyrrole-2-carbonyl)oxymethyl]phenyl]acetic acid;4-[(4-methyl-1H-pyrrole-2-carbonyl)oxymethyl]benzoic acid.
What is the SMILES notation for 2-[4-[(1,4-dimethylpyrrole-2-carbonyl)oxymethyl]phenyl]acetic acid;4-[(4-methyl-1H-pyrrole-2-carbonyl)oxymethyl]benzoic acid?
The canonical SMILES for 2-[4-[(1,4-dimethylpyrrole-2-carbonyl)oxymethyl]phenyl]acetic acid;4-[(4-methyl-1H-pyrrole-2-carbonyl)oxymethyl]benzoic acid is Cc1c[nH]c(C(=O)OCc2ccc(C(=O)O)cc2)c1.Cc1cc(C(=O)OCc2ccc(CC(=O)O)cc2)n(C)c1.
What is the InChIKey of 2-[4-[(1,4-dimethylpyrrole-2-carbonyl)oxymethyl]phenyl]acetic acid;4-[(4-methyl-1H-pyrrole-2-carbonyl)oxymethyl]benzoic acid?
The InChIKey is GFIDQFAUVSQCHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4.C14H13NO4/c1-11-7-14(17(2)9-11)16(20)21-10-13-5-3-12(4-6-13)8-15(18)19;1-9-6-12(15-7-9)14(18)19-8-10-2-4-11(5-3-10)13(16)17/h3-7,9H,8,10H2,1-2H3,(H,18,19);2-7,15H,8H2,1H3,(H,16,17).
What are the key properties of 2-[4-[(1,4-dimethylpyrrole-2-carbonyl)oxymethyl]phenyl]acetic acid;4-[(4-methyl-1H-pyrrole-2-carbonyl)oxymethyl]benzoic acid?
2-[4-[(1,4-dimethylpyrrole-2-carbonyl)oxymethyl]phenyl]acetic acid;4-[(4-methyl-1H-pyrrole-2-carbonyl)oxymethyl]benzoic acid has a molecular weight of 546.58 g/mol, XLogP of 4.70, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1,4-dimethylpyrrole-2-carbonyl)oxymethyl]phenyl]acetic acid;4-[(4-methyl-1H-pyrrole-2-carbonyl)oxymethyl]benzoic acid is sourced from PubChem (CID 158239113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).