2-cyano-3-[3-[(2-methylphenyl)methoxy]phenyl]prop-2-enoic acid

C18H15NO3 — CID 22682178

IUPAC2-cyano-3-[3-[(2-methylphenyl)methoxy]phenyl]prop-2-enoic acid
SMILESCc1ccccc1COc1cccc(C=C(C#N)C(=O)O)c1
InChIInChI=1S/C18H15NO3/c1-13-5-2-3-7-15(13)12-22-17-8-4-6-14(10-17)9-16(11-19)18(20)21/h2-10H,12H2,1H3,(H,20,21)
InChIKeyHMFCSEZGUJENBG-UHFFFAOYSA-N
MW293.32 g/mol
LogP3.57
Rot. Bonds5

About 2-cyano-3-[3-[(2-methylphenyl)methoxy]phenyl]prop-2-enoic acid

2-cyano-3-[3-[(2-methylphenyl)methoxy]phenyl]prop-2-enoic acid (PubChem CID 22682178) has the molecular formula C18H15NO3 and a molecular weight of 293.32 g/mol. Its IUPAC name is 2-cyano-3-[3-[(2-methylphenyl)methoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-cyano-3-[3-[(2-methylphenyl)methoxy]phenyl]prop-2-enoic acid
PubChem CID22682178
Molecular FormulaC18H15NO3
Molecular Weight293.32 g/mol
Exact Mass293.11
IUPAC Name2-cyano-3-[3-[(2-methylphenyl)methoxy]phenyl]prop-2-enoic acid
SMILESCc1ccccc1COc1cccc(C=C(C#N)C(=O)O)c1
InChIInChI=1S/C18H15NO3/c1-13-5-2-3-7-15(13)12-22-17-8-4-6-14(10-17)9-16(11-19)18(20)21/h2-10H,12H2,1H3,(H,20,21)
InChIKeyHMFCSEZGUJENBG-UHFFFAOYSA-N
XLogP3.57
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-cyano-3-(3-propoxyphenyl)prop-2-enoic acid
CID 20985500
2-cyano-3-[3-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20984275
2-acetamido-3-[3-[(2-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 4768066
(Z)-2-cyano-3-[3-[(2-cyanophenyl)methoxy]phenyl]prop-2-enamide
CID 56803777
2-cyano-3-[3-[2-(4-phenylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 22685540
2-cyano-3-(3-phenylmethoxyphenyl)prop-2-enamide
CID 2853976
methyl (E)-2-cyano-3-(3-phenylmethoxyphenyl)prop-2-enoate
CID 902994
2-methoxyethyl (E)-2-cyano-3-(3-phenylmethoxyphenyl)prop-2-enoate
CID 2623270
1-[3-[(2-methylphenyl)methoxy]phenyl]ethanone
CID 765227
(E)-3-[3-[(2-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enethioamide
CID 6294053
2-benzoyl-3-[3-(2-methoxyethoxy)phenyl]prop-2-enenitrile
CID 76888719
3-[3-[2-cyano-3-(2,6-dimethylanilino)-3-oxoprop-1-enyl]phenoxy]propanoic acid
CID 76877956

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[3-[(2-methylphenyl)methoxy]phenyl]prop-2-enoic acid?
The IUPAC name of 2-cyano-3-[3-[(2-methylphenyl)methoxy]phenyl]prop-2-enoic acid (CID 22682178) is 2-cyano-3-[3-[(2-methylphenyl)methoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for 2-cyano-3-[3-[(2-methylphenyl)methoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for 2-cyano-3-[3-[(2-methylphenyl)methoxy]phenyl]prop-2-enoic acid is Cc1ccccc1COc1cccc(C=C(C#N)C(=O)O)c1.
What is the InChIKey of 2-cyano-3-[3-[(2-methylphenyl)methoxy]phenyl]prop-2-enoic acid?
The InChIKey is HMFCSEZGUJENBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO3/c1-13-5-2-3-7-15(13)12-22-17-8-4-6-14(10-17)9-16(11-19)18(20)21/h2-10H,12H2,1H3,(H,20,21).
What are the key properties of 2-cyano-3-[3-[(2-methylphenyl)methoxy]phenyl]prop-2-enoic acid?
2-cyano-3-[3-[(2-methylphenyl)methoxy]phenyl]prop-2-enoic acid has a molecular weight of 293.32 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-[3-[(2-methylphenyl)methoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 22682178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).