(2Z,5E)-6-[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid

C17H14ClNO4 — CID 6479230

IUPAC(2Z,5E)-6-[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid
SMILESO=C(/C=C(\O)C(=O)O)/C=C/c1cccn1Cc1ccc(Cl)cc1
InChIInChI=1S/C17H14ClNO4/c18-13-5-3-12(4-6-13)11-19-9-1-2-14(19)7-8-15(20)10-16(21)17(22)23/h1-10,21H,11H2,(H,22,23)/b8-7+,16-10-
InChIKeyQSPBIKPMTAVTFY-SPFIUAHJSA-N
MW331.76 g/mol
LogP3.30
Rot. Bonds6

About (2Z,5E)-6-[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid

(2Z,5E)-6-[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid (PubChem CID 6479230) has the molecular formula C17H14ClNO4 and a molecular weight of 331.76 g/mol. Its IUPAC name is (2Z,5E)-6-[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid.

Molecular Properties

Compound Name(2Z,5E)-6-[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid
PubChem CID6479230
Molecular FormulaC17H14ClNO4
Molecular Weight331.76 g/mol
Exact Mass331.06
IUPAC Name(2Z,5E)-6-[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid
SMILESO=C(/C=C(\O)C(=O)O)/C=C/c1cccn1Cc1ccc(Cl)cc1
InChIInChI=1S/C17H14ClNO4/c18-13-5-3-12(4-6-13)11-19-9-1-2-14(19)7-8-15(20)10-16(21)17(22)23/h1-10,21H,11H2,(H,22,23)/b8-7+,16-10-
InChIKeyQSPBIKPMTAVTFY-SPFIUAHJSA-N
XLogP3.30
TPSA79.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.76
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z,5E)-6-[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid?
The IUPAC name of (2Z,5E)-6-[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid (CID 6479230) is (2Z,5E)-6-[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid.
What is the SMILES notation for (2Z,5E)-6-[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid?
The canonical SMILES for (2Z,5E)-6-[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid is O=C(/C=C(\O)C(=O)O)/C=C/c1cccn1Cc1ccc(Cl)cc1.
What is the InChIKey of (2Z,5E)-6-[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid?
The InChIKey is QSPBIKPMTAVTFY-SPFIUAHJSA-N. The full InChI is InChI=1S/C17H14ClNO4/c18-13-5-3-12(4-6-13)11-19-9-1-2-14(19)7-8-15(20)10-16(21)17(22)23/h1-10,21H,11H2,(H,22,23)/b8-7+,16-10-.
What are the key properties of (2Z,5E)-6-[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid?
(2Z,5E)-6-[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid has a molecular weight of 331.76 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,5E)-6-[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid is sourced from PubChem (CID 6479230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).