(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile

C17H14ClNO2 — CID 21374799

IUPAC(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
SMILESCOc1cc(/C=C(/C#N)c2ccc(C)cc2)cc(Cl)c1O
InChIInChI=1S/C17H14ClNO2/c1-11-3-5-13(6-4-11)14(10-19)7-12-8-15(18)17(20)16(9-12)21-2/h3-9,20H,1-2H3/b14-7-
InChIKeyRJWIDCAVKGMVRD-AUWJEWJLSA-N
MW299.76 g/mol
LogP4.43
Rot. Bonds3

About (E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile

(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile (PubChem CID 21374799) has the molecular formula C17H14ClNO2 and a molecular weight of 299.76 g/mol. Its IUPAC name is (E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
PubChem CID21374799
Molecular FormulaC17H14ClNO2
Molecular Weight299.76 g/mol
Exact Mass299.07
IUPAC Name(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
SMILESCOc1cc(/C=C(/C#N)c2ccc(C)cc2)cc(Cl)c1O
InChIInChI=1S/C17H14ClNO2/c1-11-3-5-13(6-4-11)14(10-19)7-12-8-15(18)17(20)16(9-12)21-2/h3-9,20H,1-2H3/b14-7-
InChIKeyRJWIDCAVKGMVRD-AUWJEWJLSA-N
XLogP4.43
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.76
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 716077
(E)-3-[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21375026
(E)-3-(4-hydroxy-3-methoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
CID 21374752
(E)-3-(3-chloro-4,5-diethoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
CID 954977
(Z)-3-[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 124652447
(Z)-3-(4-ethoxy-3-methoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
CID 954721
(Z)-3-(3-ethoxy-4-methoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
CID 954780
(E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
CID 21374846
(Z)-3-(3,5-dibromo-4-methoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
CID 124652289
(Z)-2-(4-bromophenyl)-3-(3-chloro-4-methoxyphenyl)prop-2-enenitrile
CID 2271361
2-(4-bromophenyl)-3-(3-chloro-4-methoxyphenyl)prop-2-enenitrile
CID 2889535
(E)-3-(3-chloro-5-ethoxy-4-hydroxyphenyl)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]prop-2-enenitrile
CID 135828364

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile?
The IUPAC name of (E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile (CID 21374799) is (E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile is COc1cc(/C=C(/C#N)c2ccc(C)cc2)cc(Cl)c1O.
What is the InChIKey of (E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile?
The InChIKey is RJWIDCAVKGMVRD-AUWJEWJLSA-N. The full InChI is InChI=1S/C17H14ClNO2/c1-11-3-5-13(6-4-11)14(10-19)7-12-8-15(18)17(20)16(9-12)21-2/h3-9,20H,1-2H3/b14-7-.
What are the key properties of (E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile?
(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile has a molecular weight of 299.76 g/mol, XLogP of 4.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile is sourced from PubChem (CID 21374799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).