2-cyano-3-(4-methoxyphenyl)non-2-enoic acid

C17H21NO3 — CID 67796331

IUPAC2-cyano-3-(4-methoxyphenyl)non-2-enoic acid
SMILESCCCCCCC(=C(C#N)C(=O)O)c1ccc(OC)cc1
InChIInChI=1S/C17H21NO3/c1-3-4-5-6-7-15(16(12-18)17(19)20)13-8-10-14(21-2)11-9-13/h8-11H,3-7H2,1-2H3,(H,19,20)
InChIKeyIWRCTOVRIXGMGR-UHFFFAOYSA-N
MW287.36 g/mol
LogP4.03
Rot. Bonds8

About 2-cyano-3-(4-methoxyphenyl)non-2-enoic acid

2-cyano-3-(4-methoxyphenyl)non-2-enoic acid (PubChem CID 67796331) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is 2-cyano-3-(4-methoxyphenyl)non-2-enoic acid.

Molecular Properties

Compound Name2-cyano-3-(4-methoxyphenyl)non-2-enoic acid
PubChem CID67796331
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name2-cyano-3-(4-methoxyphenyl)non-2-enoic acid
SMILESCCCCCCC(=C(C#N)C(=O)O)c1ccc(OC)cc1
InChIInChI=1S/C17H21NO3/c1-3-4-5-6-7-15(16(12-18)17(19)20)13-8-10-14(21-2)11-9-13/h8-11H,3-7H2,1-2H3,(H,19,20)
InChIKeyIWRCTOVRIXGMGR-UHFFFAOYSA-N
XLogP4.03
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2Z,4E)-2-cyano-5-(4-methoxyphenyl)deca-2,4-dienoic acid
CID 139616599
butyl 2-cyano-3-(4-methoxyphenyl)pent-2-enoate
CID 90282550
1-(4-methoxyphenyl)nonan-1-one
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1-(4-methoxyphenyl)tetradecan-1-one
CID 4168978
1-(4-methoxyphenyl)-N-[1-(4-methoxyphenyl)tetradecylideneamino]tetradecan-1-imine
CID 4658551
2-[(4-methoxyphenyl)methylidene]octanoic acid
CID 67426612
1-(6-methoxynaphthalen-2-yl)tetradecan-1-one
CID 608289
1-(4-methoxyphenyl)hexane-1,2-dione
CID 122382011
1-(4-methoxyphenyl)nonan-3-one
CID 114966639
1-(4-methoxyphenyl)heptadecan-3-one
CID 91440727
1,4-dimethoxybenzene;octan-3-one
CID 174621330
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CID 82309101

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-(4-methoxyphenyl)non-2-enoic acid?
The IUPAC name of 2-cyano-3-(4-methoxyphenyl)non-2-enoic acid (CID 67796331) is 2-cyano-3-(4-methoxyphenyl)non-2-enoic acid.
What is the SMILES notation for 2-cyano-3-(4-methoxyphenyl)non-2-enoic acid?
The canonical SMILES for 2-cyano-3-(4-methoxyphenyl)non-2-enoic acid is CCCCCCC(=C(C#N)C(=O)O)c1ccc(OC)cc1.
What is the InChIKey of 2-cyano-3-(4-methoxyphenyl)non-2-enoic acid?
The InChIKey is IWRCTOVRIXGMGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-3-4-5-6-7-15(16(12-18)17(19)20)13-8-10-14(21-2)11-9-13/h8-11H,3-7H2,1-2H3,(H,19,20).
What are the key properties of 2-cyano-3-(4-methoxyphenyl)non-2-enoic acid?
2-cyano-3-(4-methoxyphenyl)non-2-enoic acid has a molecular weight of 287.36 g/mol, XLogP of 4.03, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-(4-methoxyphenyl)non-2-enoic acid is sourced from PubChem (CID 67796331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).