12-Phenyl-12-pyridin-3-yl-dodec-11-enoic acid

C23H29NO2 — CID 13417266

IUPAC(Z)-12-phenyl-12-pyridin-3-yldodec-11-enoic acid
SMILESC1=CC=C(C=C1)/C(=C/CCCCCCCCCC(=O)O)/C2=CN=CC=C2
InChIInChI=1S/C23H29NO2/c25-23(26)17-11-6-4-2-1-3-5-10-16-22(20-13-8-7-9-14-20)21-15-12-18-24-19-21/h7-9,12-16,18-19H,1-6,10-11,17H2,(H,25,26)/b22-16-
InChIKeyXIYFMEOWONPLQF-JWGURIENSA-N
MW351.50 g/mol
LogP6.70
Rot. Bonds12

About 12-Phenyl-12-pyridin-3-yl-dodec-11-enoic acid

12-Phenyl-12-pyridin-3-yl-dodec-11-enoic acid (PubChem CID 13417266) has the molecular formula C23H29NO2 and a molecular weight of 351.50 g/mol. Its IUPAC name is (Z)-12-phenyl-12-pyridin-3-yldodec-11-enoic acid.

Molecular Properties

Compound Name12-Phenyl-12-pyridin-3-yl-dodec-11-enoic acid
PubChem CID13417266
Molecular FormulaC23H29NO2
Molecular Weight351.50 g/mol
Exact Mass351.22
IUPAC Name(Z)-12-phenyl-12-pyridin-3-yldodec-11-enoic acid
SMILESC1=CC=C(C=C1)/C(=C/CCCCCCCCCC(=O)O)/C2=CN=CC=C2
InChIInChI=1S/C23H29NO2/c25-23(26)17-11-6-4-2-1-3-5-10-16-22(20-13-8-7-9-14-20)21-15-12-18-24-19-21/h7-9,12-16,18-19H,1-6,10-11,17H2,(H,25,26)/b22-16-
InChIKeyXIYFMEOWONPLQF-JWGURIENSA-N
XLogP6.70
TPSA50.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms26
Complexity412

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.50
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Acetic acid, (p-(1-pyrrolyl)phenyl)-
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Oky-1581
CID 23663937
Tropicamide, (R)-
CID 688595
(2E)-2-[(4-methoxy-2,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]-7-pyridin-3-ylheptanoic acid
CID 9843006
3-Pyridinebutanoic acid
CID 114
2-(Pyridin-3-yl)benzoic acid
CID 2760505
3-(Pyridin-3-yl)benzoic acid
CID 2795575

Frequently Asked Questions

What is the IUPAC name of 12-Phenyl-12-pyridin-3-yl-dodec-11-enoic acid?
The IUPAC name of 12-Phenyl-12-pyridin-3-yl-dodec-11-enoic acid (CID 13417266) is (Z)-12-phenyl-12-pyridin-3-yldodec-11-enoic acid.
What is the SMILES notation for 12-Phenyl-12-pyridin-3-yl-dodec-11-enoic acid?
The canonical SMILES for 12-Phenyl-12-pyridin-3-yl-dodec-11-enoic acid is C1=CC=C(C=C1)/C(=C/CCCCCCCCCC(=O)O)/C2=CN=CC=C2.
What is the InChIKey of 12-Phenyl-12-pyridin-3-yl-dodec-11-enoic acid?
The InChIKey is XIYFMEOWONPLQF-JWGURIENSA-N. The full InChI is InChI=1S/C23H29NO2/c25-23(26)17-11-6-4-2-1-3-5-10-16-22(20-13-8-7-9-14-20)21-15-12-18-24-19-21/h7-9,12-16,18-19H,1-6,10-11,17H2,(H,25,26)/b22-16-.
What are the key properties of 12-Phenyl-12-pyridin-3-yl-dodec-11-enoic acid?
12-Phenyl-12-pyridin-3-yl-dodec-11-enoic acid has a molecular weight of 351.50 g/mol, XLogP of 6.70, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-Phenyl-12-pyridin-3-yl-dodec-11-enoic acid is sourced from PubChem (CID 13417266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).