(E)-3-(3-hydroxyphenyl)-2-(3-methylbenzoyl)prop-2-enenitrile

C17H13NO2 — CID 18284234

IUPAC(E)-3-(3-hydroxyphenyl)-2-(3-methylbenzoyl)prop-2-enenitrile
SMILESCc1cccc(C(=O)/C(C#N)=C/c2cccc(O)c2)c1
InChIInChI=1S/C17H13NO2/c1-12-4-2-6-14(8-12)17(20)15(11-18)9-13-5-3-7-16(19)10-13/h2-10,19H,1H3/b15-9+
InChIKeyZQOSMPIZLHNXIH-OQLLNIDSSA-N
MW263.30 g/mol
LogP3.49
Rot. Bonds3

About (E)-3-(3-hydroxyphenyl)-2-(3-methylbenzoyl)prop-2-enenitrile

(E)-3-(3-hydroxyphenyl)-2-(3-methylbenzoyl)prop-2-enenitrile (PubChem CID 18284234) has the molecular formula C17H13NO2 and a molecular weight of 263.30 g/mol. Its IUPAC name is (E)-3-(3-hydroxyphenyl)-2-(3-methylbenzoyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(3-hydroxyphenyl)-2-(3-methylbenzoyl)prop-2-enenitrile
PubChem CID18284234
Molecular FormulaC17H13NO2
Molecular Weight263.30 g/mol
Exact Mass263.09
IUPAC Name(E)-3-(3-hydroxyphenyl)-2-(3-methylbenzoyl)prop-2-enenitrile
SMILESCc1cccc(C(=O)/C(C#N)=C/c2cccc(O)c2)c1
InChIInChI=1S/C17H13NO2/c1-12-4-2-6-14(8-12)17(20)15(11-18)9-13-5-3-7-16(19)10-13/h2-10,19H,1H3/b15-9+
InChIKeyZQOSMPIZLHNXIH-OQLLNIDSSA-N
XLogP3.49
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 53.49
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-(4-methoxybenzoyl)-3-(3-methylphenyl)prop-2-enenitrile
CID 4828488
2-cyano-3-(3-methylphenyl)prop-2-enamide
CID 3601300
ethyl 2-cyano-3-(3-hydroxyphenyl)prop-2-enoate
CID 733994
(E)-2-(3-methylbenzoyl)-3-(2,3,4-trimethoxyphenyl)prop-2-enenitrile
CID 8828201
(E)-2-benzoyl-3-(3-phenoxyphenyl)prop-2-enenitrile
CID 110191204
(E)-3-(3-hydroxyphenyl)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile
CID 82110570
(E)-2-benzoyl-3-(3-iodophenyl)prop-2-enenitrile
CID 21381998
2-methoxyethyl 2-cyano-3-(3-methylphenyl)prop-2-enoate
CID 78785744
(E)-2-(4-methylbenzoyl)-3-(4-methylphenyl)prop-2-enenitrile
CID 12735895
(Z)-2-(4-methylbenzoyl)-3-(4-methylphenyl)prop-2-enenitrile
CID 44725770
2-benzoyl-3-[3-(2-methoxyethoxy)phenyl]prop-2-enenitrile
CID 76888719
(Z)-2-benzoyl-3-(4-hydroxy-3-methoxyphenyl)prop-2-enenitrile
CID 21142147

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-hydroxyphenyl)-2-(3-methylbenzoyl)prop-2-enenitrile?
The IUPAC name of (E)-3-(3-hydroxyphenyl)-2-(3-methylbenzoyl)prop-2-enenitrile (CID 18284234) is (E)-3-(3-hydroxyphenyl)-2-(3-methylbenzoyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(3-hydroxyphenyl)-2-(3-methylbenzoyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(3-hydroxyphenyl)-2-(3-methylbenzoyl)prop-2-enenitrile is Cc1cccc(C(=O)/C(C#N)=C/c2cccc(O)c2)c1.
What is the InChIKey of (E)-3-(3-hydroxyphenyl)-2-(3-methylbenzoyl)prop-2-enenitrile?
The InChIKey is ZQOSMPIZLHNXIH-OQLLNIDSSA-N. The full InChI is InChI=1S/C17H13NO2/c1-12-4-2-6-14(8-12)17(20)15(11-18)9-13-5-3-7-16(19)10-13/h2-10,19H,1H3/b15-9+.
What are the key properties of (E)-3-(3-hydroxyphenyl)-2-(3-methylbenzoyl)prop-2-enenitrile?
(E)-3-(3-hydroxyphenyl)-2-(3-methylbenzoyl)prop-2-enenitrile has a molecular weight of 263.30 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-hydroxyphenyl)-2-(3-methylbenzoyl)prop-2-enenitrile is sourced from PubChem (CID 18284234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).