(E)-7-phenyl-2-prop-1-en-2-yl-7-pyridin-3-ylhept-6-enoic acid

C21H23NO2 — CID 13417325

IUPAC(E)-7-phenyl-2-prop-1-en-2-yl-7-pyridin-3-ylhept-6-enoic acid
SMILESC=C(C)C(CCC/C=C(\c1ccccc1)c1cccnc1)C(=O)O
InChIInChI=1S/C21H23NO2/c1-16(2)19(21(23)24)12-6-7-13-20(17-9-4-3-5-10-17)18-11-8-14-22-15-18/h3-5,8-11,13-15,19H,1,6-7,12H2,2H3,(H,23,24)/b20-13+
InChIKeyZWXNYXIUPZQNRL-DEDYPNTBSA-N
MW321.42 g/mol
LogP4.96
Rot. Bonds8

About (E)-7-phenyl-2-prop-1-en-2-yl-7-pyridin-3-ylhept-6-enoic acid

(E)-7-phenyl-2-prop-1-en-2-yl-7-pyridin-3-ylhept-6-enoic acid (PubChem CID 13417325) has the molecular formula C21H23NO2 and a molecular weight of 321.42 g/mol. Its IUPAC name is (E)-7-phenyl-2-prop-1-en-2-yl-7-pyridin-3-ylhept-6-enoic acid.

Molecular Properties

Compound Name(E)-7-phenyl-2-prop-1-en-2-yl-7-pyridin-3-ylhept-6-enoic acid
PubChem CID13417325
Molecular FormulaC21H23NO2
Molecular Weight321.42 g/mol
Exact Mass321.17
IUPAC Name(E)-7-phenyl-2-prop-1-en-2-yl-7-pyridin-3-ylhept-6-enoic acid
SMILESC=C(C)C(CCC/C=C(\c1ccccc1)c1cccnc1)C(=O)O
InChIInChI=1S/C21H23NO2/c1-16(2)19(21(23)24)12-6-7-13-20(17-9-4-3-5-10-17)18-11-8-14-22-15-18/h3-5,8-11,13-15,19H,1,6-7,12H2,2H3,(H,23,24)/b20-13+
InChIKeyZWXNYXIUPZQNRL-DEDYPNTBSA-N
XLogP4.96
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Tropicamide
CID 5593
3-Pyridineacetic acid
CID 108
Ridogrel
CID 5362391
Isbogrel
CID 5284442
Acetic acid, (p-(1-pyrrolyl)phenyl)-
CID 30923
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
3-(Pyridin-3-yl)benzoic acid
CID 2795575
3-(Pyridin-4-yl)propanoic acid
CID 233243
L-4-Pyridylalanine
CID 7009701

Frequently Asked Questions

What is the IUPAC name of (E)-7-phenyl-2-prop-1-en-2-yl-7-pyridin-3-ylhept-6-enoic acid?
The IUPAC name of (E)-7-phenyl-2-prop-1-en-2-yl-7-pyridin-3-ylhept-6-enoic acid (CID 13417325) is (E)-7-phenyl-2-prop-1-en-2-yl-7-pyridin-3-ylhept-6-enoic acid.
What is the SMILES notation for (E)-7-phenyl-2-prop-1-en-2-yl-7-pyridin-3-ylhept-6-enoic acid?
The canonical SMILES for (E)-7-phenyl-2-prop-1-en-2-yl-7-pyridin-3-ylhept-6-enoic acid is C=C(C)C(CCC/C=C(\c1ccccc1)c1cccnc1)C(=O)O.
What is the InChIKey of (E)-7-phenyl-2-prop-1-en-2-yl-7-pyridin-3-ylhept-6-enoic acid?
The InChIKey is ZWXNYXIUPZQNRL-DEDYPNTBSA-N. The full InChI is InChI=1S/C21H23NO2/c1-16(2)19(21(23)24)12-6-7-13-20(17-9-4-3-5-10-17)18-11-8-14-22-15-18/h3-5,8-11,13-15,19H,1,6-7,12H2,2H3,(H,23,24)/b20-13+.
What are the key properties of (E)-7-phenyl-2-prop-1-en-2-yl-7-pyridin-3-ylhept-6-enoic acid?
(E)-7-phenyl-2-prop-1-en-2-yl-7-pyridin-3-ylhept-6-enoic acid has a molecular weight of 321.42 g/mol, XLogP of 4.96, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-phenyl-2-prop-1-en-2-yl-7-pyridin-3-ylhept-6-enoic acid is sourced from PubChem (CID 13417325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).