(E)-12-phenyl-12-pyridin-3-yldodec-11-enoic acid

C23H29NO2 — CID 13417267

IUPAC(E)-12-phenyl-12-pyridin-3-yldodec-11-enoic acid
SMILESO=C(O)CCCCCCCCC/C=C(\c1ccccc1)c1cccnc1
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-CJLVFECKSA-N
MW351.49 g/mol
LogP6.11
Rot. Bonds12

About (E)-12-phenyl-12-pyridin-3-yldodec-11-enoic acid

(E)-12-phenyl-12-pyridin-3-yldodec-11-enoic acid (PubChem CID 13417267) has the molecular formula C23H29NO2 and a molecular weight of 351.49 g/mol. Its IUPAC name is (E)-12-phenyl-12-pyridin-3-yldodec-11-enoic acid.

Molecular Properties

Compound Name(E)-12-phenyl-12-pyridin-3-yldodec-11-enoic acid
PubChem CID13417267
Molecular FormulaC23H29NO2
Molecular Weight351.49 g/mol
Exact Mass351.22
IUPAC Name(E)-12-phenyl-12-pyridin-3-yldodec-11-enoic acid
SMILESO=C(O)CCCCCCCCC/C=C(\c1ccccc1)c1cccnc1
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-CJLVFECKSA-N
XLogP6.11
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.49
LogP ≤ 56.11
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

(E)-10-phenyl-10-pyridin-3-yldec-9-enoic acid
CID 13417263
(E)-7-phenyl-7-pyridin-3-ylhept-6-enamide
CID 13417329
(E)-7-(2-bromophenyl)-7-pyridin-3-ylhept-6-enoic acid
CID 13417273
(E)-7-pyridin-3-yl-7-thiophen-2-ylhept-6-enoic acid
CID 13285833
3-[(E)-1-phenylhex-1-enyl]pyridine
CID 67869388
8-[4-[(4-chlorophenyl)sulfonylamino]phenyl]-8-pyridin-3-yloct-7-enoic acid
CID 57268349
(Z)-7-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-7-pyridin-3-ylhept-6-enoic acid
CID 10320222
(Z)-2,2-dimethyl-7-phenyl-7-pyridin-3-ylhept-6-enoic acid
CID 13417291
(7-phenyl-7-pyridin-3-ylhept-6-enyl) N-phenylcarbamate
CID 54017112
6-[4-(naphthalene-1-carbonylamino)phenyl]-6-pyridin-3-ylhex-5-enoic acid
CID 54065609
(Z)-6-[4-[(2-phenylbenzoyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid
CID 19099626
(Z)-6-[4-[(4-methylphenyl)sulfonylamino]phenyl]-6-pyridin-3-ylhex-5-enoic acid
CID 19099582

Frequently Asked Questions

What is the IUPAC name of (E)-12-phenyl-12-pyridin-3-yldodec-11-enoic acid?
The IUPAC name of (E)-12-phenyl-12-pyridin-3-yldodec-11-enoic acid (CID 13417267) is (E)-12-phenyl-12-pyridin-3-yldodec-11-enoic acid.
What is the SMILES notation for (E)-12-phenyl-12-pyridin-3-yldodec-11-enoic acid?
The canonical SMILES for (E)-12-phenyl-12-pyridin-3-yldodec-11-enoic acid is O=C(O)CCCCCCCCC/C=C(\c1ccccc1)c1cccnc1.
What is the InChIKey of (E)-12-phenyl-12-pyridin-3-yldodec-11-enoic acid?
The InChIKey is XIYFMEOWONPLQF-CJLVFECKSA-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 (E)-12-phenyl-12-pyridin-3-yldodec-11-enoic acid?
(E)-12-phenyl-12-pyridin-3-yldodec-11-enoic acid has a molecular weight of 351.49 g/mol, XLogP of 6.11, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-12-phenyl-12-pyridin-3-yldodec-11-enoic acid is sourced from PubChem (CID 13417267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).