2-[[6-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]-2-pyridinyl]methoxy]acetic acid

C23H22N2O4 — CID 142995404

IUPAC2-[[6-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]-2-pyridinyl]methoxy]acetic acid
SMILESCc1ccc(C(=O)c2cccn2C/C=C/c2cccc(COCC(=O)O)n2)cc1
InChIInChI=1S/C23H22N2O4/c1-17-9-11-18(12-10-17)23(28)21-8-4-14-25(21)13-3-7-19-5-2-6-20(24-19)15-29-16-22(26)27/h2-12,14H,13,15-16H2,1H3,(H,26,27)/b7-3+
InChIKeyVOISUTAKAHBIDA-XVNBXDOJSA-N
MW390.44 g/mol
LogP3.74
Rot. Bonds9

About 2-[[6-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]-2-pyridinyl]methoxy]acetic acid

2-[[6-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]-2-pyridinyl]methoxy]acetic acid (PubChem CID 142995404) has the molecular formula C23H22N2O4 and a molecular weight of 390.44 g/mol. Its IUPAC name is 2-[[6-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]-2-pyridinyl]methoxy]acetic acid.

Molecular Properties

Compound Name2-[[6-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]-2-pyridinyl]methoxy]acetic acid
PubChem CID142995404
Molecular FormulaC23H22N2O4
Molecular Weight390.44 g/mol
Exact Mass390.16
IUPAC Name2-[[6-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]-2-pyridinyl]methoxy]acetic acid
SMILESCc1ccc(C(=O)c2cccn2C/C=C/c2cccc(COCC(=O)O)n2)cc1
InChIInChI=1S/C23H22N2O4/c1-17-9-11-18(12-10-17)23(28)21-8-4-14-25(21)13-3-7-19-5-2-6-20(24-19)15-29-16-22(26)27/h2-12,14H,13,15-16H2,1H3,(H,26,27)/b7-3+
InChIKeyVOISUTAKAHBIDA-XVNBXDOJSA-N
XLogP3.74
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[6-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]-2-pyridinyl]methoxy]acetic acid with MolForge

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Related Compounds

Pyrrole-derivative1
CID 21101227
Methyl 2-{7-oxo-7-[5-(pyridin-2-yl)-1,3-oxazol-2-yl]heptyl}benzoate
CID 16736221
6-[2-(7-Phenylheptanoyl)-1,3-oxazol-5-yl]pyridine-2-carboxylic acid
CID 16110715
Methyl 4-{7-oxo-7-[5-(pyridin-2-yl)-1,3-oxazol-2-yl]heptyl}benzoate
CID 16736444
Methyl 3-{7-oxo-7-[5-(pyridin-2-yl)-1,3-oxazol-2-yl]heptyl}benzoate
CID 16737810
4-{7-Oxo-7-[5-(pyridin-2-yl)-1,3-oxazol-2-yl]heptyl}benzoic acid
CID 16736446
[1-Oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] pyridine-2-carboxylate
CID 24686057
Methyl 6-(2-(7-phenylheptanoyl)oxazol-5-yl)picolinate
CID 16110656
Ethyl 6-[2-[3-(4-phenylphenyl)propanoyl]-1,3-oxazol-5-yl]pyridine-2-carboxylate
CID 24800513
Methyl 6-(2-(3-(4'-((dimethylamino)methyl)biphenyl-4-yl)propanoyl)oxazol-5-yl)pyridine-2-carboxylate
CID 24800869
Methyl 6-[2-[3-(4-phenylphenyl)propanoyl]-1,3-oxazol-5-yl]pyridine-2-carboxylate
CID 24801734
[1-(2,5-Dimethylphenyl)-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate
CID 2999396

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]-2-pyridinyl]methoxy]acetic acid?
The IUPAC name of 2-[[6-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]-2-pyridinyl]methoxy]acetic acid (CID 142995404) is 2-[[6-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]-2-pyridinyl]methoxy]acetic acid.
What is the SMILES notation for 2-[[6-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]-2-pyridinyl]methoxy]acetic acid?
The canonical SMILES for 2-[[6-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]-2-pyridinyl]methoxy]acetic acid is Cc1ccc(C(=O)c2cccn2C/C=C/c2cccc(COCC(=O)O)n2)cc1.
What is the InChIKey of 2-[[6-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]-2-pyridinyl]methoxy]acetic acid?
The InChIKey is VOISUTAKAHBIDA-XVNBXDOJSA-N. The full InChI is InChI=1S/C23H22N2O4/c1-17-9-11-18(12-10-17)23(28)21-8-4-14-25(21)13-3-7-19-5-2-6-20(24-19)15-29-16-22(26)27/h2-12,14H,13,15-16H2,1H3,(H,26,27)/b7-3+.
What are the key properties of 2-[[6-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]-2-pyridinyl]methoxy]acetic acid?
2-[[6-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]-2-pyridinyl]methoxy]acetic acid has a molecular weight of 390.44 g/mol, XLogP of 3.74, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]-2-pyridinyl]methoxy]acetic acid is sourced from PubChem (CID 142995404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).