3-[1-(5-heptyl-2-pyridinyl)-4-phenylcyclohexa-2,4-dien-1-yl]propanoic acid

C27H33NO2 — CID 70192845

IUPAC3-[1-(5-heptyl-2-pyridinyl)-4-phenylcyclohexa-2,4-dien-1-yl]propanoic acid
SMILESCCCCCCCc1ccc(C2(CCC(=O)O)C=CC(c3ccccc3)=CC2)nc1
InChIInChI=1S/C27H33NO2/c1-2-3-4-5-7-10-22-13-14-25(28-21-22)27(20-17-26(29)30)18-15-24(16-19-27)23-11-8-6-9-12-23/h6,8-9,11-16,18,21H,2-5,7,10,17,19-20H2,1H3,(H,29,30)
InChIKeyXSHRIZKMCHWTBP-UHFFFAOYSA-N
MW403.57 g/mol
LogP6.74
Rot. Bonds11

About 3-[1-(5-heptyl-2-pyridinyl)-4-phenylcyclohexa-2,4-dien-1-yl]propanoic acid

3-[1-(5-heptyl-2-pyridinyl)-4-phenylcyclohexa-2,4-dien-1-yl]propanoic acid (PubChem CID 70192845) has the molecular formula C27H33NO2 and a molecular weight of 403.57 g/mol. Its IUPAC name is 3-[1-(5-heptyl-2-pyridinyl)-4-phenylcyclohexa-2,4-dien-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(5-heptyl-2-pyridinyl)-4-phenylcyclohexa-2,4-dien-1-yl]propanoic acid
PubChem CID70192845
Molecular FormulaC27H33NO2
Molecular Weight403.57 g/mol
Exact Mass403.25
IUPAC Name3-[1-(5-heptyl-2-pyridinyl)-4-phenylcyclohexa-2,4-dien-1-yl]propanoic acid
SMILESCCCCCCCc1ccc(C2(CCC(=O)O)C=CC(c3ccccc3)=CC2)nc1
InChIInChI=1S/C27H33NO2/c1-2-3-4-5-7-10-22-13-14-25(28-21-22)27(20-17-26(29)30)18-15-24(16-19-27)23-11-8-6-9-12-23/h6,8-9,11-16,18,21H,2-5,7,10,17,19-20H2,1H3,(H,29,30)
InChIKeyXSHRIZKMCHWTBP-UHFFFAOYSA-N
XLogP6.74
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.57
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(1-butyl-4-phenylcyclohexa-2,4-dien-1-yl)ethanone
CID 174554144
3-[4-(4-heptylphenyl)phenyl]propanoic acid
CID 21182264
[1-(4-butylphenyl)-1-oxopropan-2-yl] 1-hexyl-4-phenylcyclohexa-2,4-diene-1-carboxylate
CID 67939752
5-bromo-5-butyl-2-phenylcyclohexa-1,3-diene
CID 169095921
5-hexyl-5-isothiocyanato-2-phenylcyclohexa-1,3-diene
CID 175066063
5-(3,3-difluoroprop-2-enyl)-5-nonyl-2-phenylcyclohexa-1,3-diene
CID 70397962
2-[4-(5-decylpyrimidin-2-yl)phenyl]acetic acid
CID 70283460
4-[4-[4-(5-pentylpyrimidin-2-yl)phenyl]phenyl]butanoic acid
CID 70191963
pentadecanoic acid;3-phenylpropylbenzene
CID 158688900
5-bromo-5-hexoxy-2-phenylcyclohexa-1,3-diene
CID 174534699
5-pentadecyl-2-(4-phenylphenyl)pyrimidine
CID 140591488
5-hexyl-2-(4-phenylphenyl)pyrimidine
CID 21393178

Frequently Asked Questions

What is the IUPAC name of 3-[1-(5-heptyl-2-pyridinyl)-4-phenylcyclohexa-2,4-dien-1-yl]propanoic acid?
The IUPAC name of 3-[1-(5-heptyl-2-pyridinyl)-4-phenylcyclohexa-2,4-dien-1-yl]propanoic acid (CID 70192845) is 3-[1-(5-heptyl-2-pyridinyl)-4-phenylcyclohexa-2,4-dien-1-yl]propanoic acid.
What is the SMILES notation for 3-[1-(5-heptyl-2-pyridinyl)-4-phenylcyclohexa-2,4-dien-1-yl]propanoic acid?
The canonical SMILES for 3-[1-(5-heptyl-2-pyridinyl)-4-phenylcyclohexa-2,4-dien-1-yl]propanoic acid is CCCCCCCc1ccc(C2(CCC(=O)O)C=CC(c3ccccc3)=CC2)nc1.
What is the InChIKey of 3-[1-(5-heptyl-2-pyridinyl)-4-phenylcyclohexa-2,4-dien-1-yl]propanoic acid?
The InChIKey is XSHRIZKMCHWTBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33NO2/c1-2-3-4-5-7-10-22-13-14-25(28-21-22)27(20-17-26(29)30)18-15-24(16-19-27)23-11-8-6-9-12-23/h6,8-9,11-16,18,21H,2-5,7,10,17,19-20H2,1H3,(H,29,30).
What are the key properties of 3-[1-(5-heptyl-2-pyridinyl)-4-phenylcyclohexa-2,4-dien-1-yl]propanoic acid?
3-[1-(5-heptyl-2-pyridinyl)-4-phenylcyclohexa-2,4-dien-1-yl]propanoic acid has a molecular weight of 403.57 g/mol, XLogP of 6.74, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(5-heptyl-2-pyridinyl)-4-phenylcyclohexa-2,4-dien-1-yl]propanoic acid is sourced from PubChem (CID 70192845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).