3-[6-cyano-5-(4-methoxyphenyl)-5-methylcyclohexa-1,3-dien-1-yl]prop-2-enoic acid

C18H17NO3 — CID 67226377

IUPAC3-[6-cyano-5-(4-methoxyphenyl)-5-methylcyclohexa-1,3-dien-1-yl]prop-2-enoic acid
SMILESCOc1ccc(C2(C)C=CC=C(C=CC(=O)O)C2C#N)cc1
InChIInChI=1S/C18H17NO3/c1-18(14-6-8-15(22-2)9-7-14)11-3-4-13(16(18)12-19)5-10-17(20)21/h3-11,16H,1-2H3,(H,20,21)
InChIKeyMGNKFOTYBVMFPA-UHFFFAOYSA-N
MW295.34 g/mol
LogP3.23
Rot. Bonds4

About 3-[6-cyano-5-(4-methoxyphenyl)-5-methylcyclohexa-1,3-dien-1-yl]prop-2-enoic acid

3-[6-cyano-5-(4-methoxyphenyl)-5-methylcyclohexa-1,3-dien-1-yl]prop-2-enoic acid (PubChem CID 67226377) has the molecular formula C18H17NO3 and a molecular weight of 295.34 g/mol. Its IUPAC name is 3-[6-cyano-5-(4-methoxyphenyl)-5-methylcyclohexa-1,3-dien-1-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[6-cyano-5-(4-methoxyphenyl)-5-methylcyclohexa-1,3-dien-1-yl]prop-2-enoic acid
PubChem CID67226377
Molecular FormulaC18H17NO3
Molecular Weight295.34 g/mol
Exact Mass295.12
IUPAC Name3-[6-cyano-5-(4-methoxyphenyl)-5-methylcyclohexa-1,3-dien-1-yl]prop-2-enoic acid
SMILESCOc1ccc(C2(C)C=CC=C(C=CC(=O)O)C2C#N)cc1
InChIInChI=1S/C18H17NO3/c1-18(14-6-8-15(22-2)9-7-14)11-3-4-13(16(18)12-19)5-10-17(20)21/h3-11,16H,1-2H3,(H,20,21)
InChIKeyMGNKFOTYBVMFPA-UHFFFAOYSA-N
XLogP3.23
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[6-cyano-5-(4-methoxyphenyl)-5-methylcyclohexa-1,3-dien-1-yl]prop-2-enoic acid with MolForge

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Related Compounds

azane;3-(4-methoxyphenyl)prop-2-enoic acid
CID 69170701
CID 69129935
CID 69129935
6-(4-methoxyphenyl)-6-methylcyclohexa-2,4-diene-1-sulfonic acid
CID 175832316
3-[4-(4-methoxyphenoxy)phenyl]prop-2-enoic acid
CID 20993961
(E)-3-(4-methoxyphenyl)prop-2-enoic acid;methylcyclopropane
CID 67564177
4-(2-carboxyethenyl)-3-(4-methoxyphenoxy)phenolate
CID 54725813
(E)-3-(3,5-dimethoxyphenyl)prop-2-enoic acid;methane
CID 134814304
(1S)-2,2-bis(4-methoxyphenyl)cyclopropane-1-carboxylic acid
CID 129362220
3-[2-(cyclopentylmethoxy)-4-methoxyphenyl]prop-2-enoic acid
CID 76898220
(E)-3-[5-(4-methoxyphenyl)thiophen-2-yl]prop-2-enoic acid
CID 11311515
(E)-but-2-enedioic acid;2-[1-(4-methoxyphenyl)cyclopentyl]-N,N-dimethylethanamine
CID 70630529
3-[2-methoxy-5-[3-(4-methoxyphenyl)prop-2-enoyl]phenyl]prop-2-enoic acid
CID 3068102

Frequently Asked Questions

What is the IUPAC name of 3-[6-cyano-5-(4-methoxyphenyl)-5-methylcyclohexa-1,3-dien-1-yl]prop-2-enoic acid?
The IUPAC name of 3-[6-cyano-5-(4-methoxyphenyl)-5-methylcyclohexa-1,3-dien-1-yl]prop-2-enoic acid (CID 67226377) is 3-[6-cyano-5-(4-methoxyphenyl)-5-methylcyclohexa-1,3-dien-1-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[6-cyano-5-(4-methoxyphenyl)-5-methylcyclohexa-1,3-dien-1-yl]prop-2-enoic acid?
The canonical SMILES for 3-[6-cyano-5-(4-methoxyphenyl)-5-methylcyclohexa-1,3-dien-1-yl]prop-2-enoic acid is COc1ccc(C2(C)C=CC=C(C=CC(=O)O)C2C#N)cc1.
What is the InChIKey of 3-[6-cyano-5-(4-methoxyphenyl)-5-methylcyclohexa-1,3-dien-1-yl]prop-2-enoic acid?
The InChIKey is MGNKFOTYBVMFPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO3/c1-18(14-6-8-15(22-2)9-7-14)11-3-4-13(16(18)12-19)5-10-17(20)21/h3-11,16H,1-2H3,(H,20,21).
What are the key properties of 3-[6-cyano-5-(4-methoxyphenyl)-5-methylcyclohexa-1,3-dien-1-yl]prop-2-enoic acid?
3-[6-cyano-5-(4-methoxyphenyl)-5-methylcyclohexa-1,3-dien-1-yl]prop-2-enoic acid has a molecular weight of 295.34 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-cyano-5-(4-methoxyphenyl)-5-methylcyclohexa-1,3-dien-1-yl]prop-2-enoic acid is sourced from PubChem (CID 67226377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).