5-[5-[(1E)-buta-1,3-dienyl]-2-methyl-3-phenylpyrrol-1-yl]-2-chlorobenzoic acid;(Z)-but-2-ene

C26H26ClNO2 — CID 143433111

IUPAC5-[5-[(1E)-buta-1,3-dienyl]-2-methyl-3-phenylpyrrol-1-yl]-2-chlorobenzoic acid;(Z)-but-2-ene
SMILESC/C=C\C.C=C/C=C/c1cc(-c2ccccc2)c(C)n1-c1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C22H18ClNO2.C4H8/c1-3-4-10-17-13-19(16-8-6-5-7-9-16)15(2)24(17)18-11-12-21(23)20(14-18)22(25)26;1-3-4-2/h3-14H,1H2,2H3,(H,25,26);3-4H,1-2H3/b10-4+;4-3-
InChIKeyGTFNOAQCWXWZAP-ANVJBNJKSA-N
MW419.95 g/mol
LogP7.59
Rot. Bonds5

About 5-[5-[(1E)-buta-1,3-dienyl]-2-methyl-3-phenylpyrrol-1-yl]-2-chlorobenzoic acid;(Z)-but-2-ene

5-[5-[(1E)-buta-1,3-dienyl]-2-methyl-3-phenylpyrrol-1-yl]-2-chlorobenzoic acid;(Z)-but-2-ene (PubChem CID 143433111) has the molecular formula C26H26ClNO2 and a molecular weight of 419.95 g/mol. Its IUPAC name is 5-[5-[(1E)-buta-1,3-dienyl]-2-methyl-3-phenylpyrrol-1-yl]-2-chlorobenzoic acid;(Z)-but-2-ene.

Molecular Properties

Compound Name5-[5-[(1E)-buta-1,3-dienyl]-2-methyl-3-phenylpyrrol-1-yl]-2-chlorobenzoic acid;(Z)-but-2-ene
PubChem CID143433111
Molecular FormulaC26H26ClNO2
Molecular Weight419.95 g/mol
Exact Mass419.17
IUPAC Name5-[5-[(1E)-buta-1,3-dienyl]-2-methyl-3-phenylpyrrol-1-yl]-2-chlorobenzoic acid;(Z)-but-2-ene
SMILESC/C=C\C.C=C/C=C/c1cc(-c2ccccc2)c(C)n1-c1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C22H18ClNO2.C4H8/c1-3-4-10-17-13-19(16-8-6-5-7-9-16)15(2)24(17)18-11-12-21(23)20(14-18)22(25)26;1-3-4-2/h3-14H,1H2,2H3,(H,25,26);3-4H,1-2H3/b10-4+;4-3-
InChIKeyGTFNOAQCWXWZAP-ANVJBNJKSA-N
XLogP7.59
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.95
LogP ≤ 57.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[(1E)-buta-1,3-dienyl]-2-methyl-3-phenylpyrrol-1-yl]-2-chlorobenzoic acid;(Z)-but-2-ene?
The IUPAC name of 5-[5-[(1E)-buta-1,3-dienyl]-2-methyl-3-phenylpyrrol-1-yl]-2-chlorobenzoic acid;(Z)-but-2-ene (CID 143433111) is 5-[5-[(1E)-buta-1,3-dienyl]-2-methyl-3-phenylpyrrol-1-yl]-2-chlorobenzoic acid;(Z)-but-2-ene.
What is the SMILES notation for 5-[5-[(1E)-buta-1,3-dienyl]-2-methyl-3-phenylpyrrol-1-yl]-2-chlorobenzoic acid;(Z)-but-2-ene?
The canonical SMILES for 5-[5-[(1E)-buta-1,3-dienyl]-2-methyl-3-phenylpyrrol-1-yl]-2-chlorobenzoic acid;(Z)-but-2-ene is C/C=C\C.C=C/C=C/c1cc(-c2ccccc2)c(C)n1-c1ccc(Cl)c(C(=O)O)c1.
What is the InChIKey of 5-[5-[(1E)-buta-1,3-dienyl]-2-methyl-3-phenylpyrrol-1-yl]-2-chlorobenzoic acid;(Z)-but-2-ene?
The InChIKey is GTFNOAQCWXWZAP-ANVJBNJKSA-N. The full InChI is InChI=1S/C22H18ClNO2.C4H8/c1-3-4-10-17-13-19(16-8-6-5-7-9-16)15(2)24(17)18-11-12-21(23)20(14-18)22(25)26;1-3-4-2/h3-14H,1H2,2H3,(H,25,26);3-4H,1-2H3/b10-4+;4-3-.
What are the key properties of 5-[5-[(1E)-buta-1,3-dienyl]-2-methyl-3-phenylpyrrol-1-yl]-2-chlorobenzoic acid;(Z)-but-2-ene?
5-[5-[(1E)-buta-1,3-dienyl]-2-methyl-3-phenylpyrrol-1-yl]-2-chlorobenzoic acid;(Z)-but-2-ene has a molecular weight of 419.95 g/mol, XLogP of 7.59, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(1E)-buta-1,3-dienyl]-2-methyl-3-phenylpyrrol-1-yl]-2-chlorobenzoic acid;(Z)-but-2-ene is sourced from PubChem (CID 143433111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).