3-[2-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]-5-(2-phenylethyl)pyrrol-1-yl]benzoic acid

C26H25NO2 — CID 143433108

IUPAC3-[2-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]-5-(2-phenylethyl)pyrrol-1-yl]benzoic acid
SMILESC/C=C\C=C/C=C/c1ccc(CCc2ccccc2)n1-c1cccc(C(=O)O)c1
InChIInChI=1S/C26H25NO2/c1-2-3-4-5-9-14-23-18-19-24(17-16-21-11-7-6-8-12-21)27(23)25-15-10-13-22(20-25)26(28)29/h2-15,18-20H,16-17H2,1H3,(H,28,29)/b3-2-,5-4-,14-9+
InChIKeyWSUFKNUHRYYARE-YMLPOWIPSA-N
MW383.49 g/mol
LogP6.11
Rot. Bonds8

About 3-[2-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]-5-(2-phenylethyl)pyrrol-1-yl]benzoic acid

3-[2-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]-5-(2-phenylethyl)pyrrol-1-yl]benzoic acid (PubChem CID 143433108) has the molecular formula C26H25NO2 and a molecular weight of 383.49 g/mol. Its IUPAC name is 3-[2-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]-5-(2-phenylethyl)pyrrol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[2-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]-5-(2-phenylethyl)pyrrol-1-yl]benzoic acid
PubChem CID143433108
Molecular FormulaC26H25NO2
Molecular Weight383.49 g/mol
Exact Mass383.19
IUPAC Name3-[2-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]-5-(2-phenylethyl)pyrrol-1-yl]benzoic acid
SMILESC/C=C\C=C/C=C/c1ccc(CCc2ccccc2)n1-c1cccc(C(=O)O)c1
InChIInChI=1S/C26H25NO2/c1-2-3-4-5-9-14-23-18-19-24(17-16-21-11-7-6-8-12-21)27(23)25-15-10-13-22(20-25)26(28)29/h2-15,18-20H,16-17H2,1H3,(H,28,29)/b3-2-,5-4-,14-9+
InChIKeyWSUFKNUHRYYARE-YMLPOWIPSA-N
XLogP6.11
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.49
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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3-[2,5-dimethyl-3-(2-nitroethenyl)pyrrol-1-yl]benzoic acid
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3-(2-bromopropyl)benzoic acid
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3-[2-[3-(2,2-dihydroxyethyl)phenyl]ethyl]benzoic acid
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benzoic acid;ethanol;hexa-2,4-dienoic acid
CID 173357087

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]-5-(2-phenylethyl)pyrrol-1-yl]benzoic acid?
The IUPAC name of 3-[2-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]-5-(2-phenylethyl)pyrrol-1-yl]benzoic acid (CID 143433108) is 3-[2-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]-5-(2-phenylethyl)pyrrol-1-yl]benzoic acid.
What is the SMILES notation for 3-[2-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]-5-(2-phenylethyl)pyrrol-1-yl]benzoic acid?
The canonical SMILES for 3-[2-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]-5-(2-phenylethyl)pyrrol-1-yl]benzoic acid is C/C=C\C=C/C=C/c1ccc(CCc2ccccc2)n1-c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[2-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]-5-(2-phenylethyl)pyrrol-1-yl]benzoic acid?
The InChIKey is WSUFKNUHRYYARE-YMLPOWIPSA-N. The full InChI is InChI=1S/C26H25NO2/c1-2-3-4-5-9-14-23-18-19-24(17-16-21-11-7-6-8-12-21)27(23)25-15-10-13-22(20-25)26(28)29/h2-15,18-20H,16-17H2,1H3,(H,28,29)/b3-2-,5-4-,14-9+.
What are the key properties of 3-[2-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]-5-(2-phenylethyl)pyrrol-1-yl]benzoic acid?
3-[2-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]-5-(2-phenylethyl)pyrrol-1-yl]benzoic acid has a molecular weight of 383.49 g/mol, XLogP of 6.11, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]-5-(2-phenylethyl)pyrrol-1-yl]benzoic acid is sourced from PubChem (CID 143433108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).