(E)-3-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile

C25H22ClNO2 — CID 21375172

IUPAC(E)-3-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
SMILESCCOc1cc(/C=C(/C#N)c2ccc(C)cc2)cc(Cl)c1OCc1ccccc1
InChIInChI=1S/C25H22ClNO2/c1-3-28-24-15-20(13-22(16-27)21-11-9-18(2)10-12-21)14-23(26)25(24)29-17-19-7-5-4-6-8-19/h4-15H,3,17H2,1-2H3/b22-13-
InChIKeyCHYNAMZRCRCKSG-XKZIYDEJSA-N
MW403.91 g/mol
LogP6.69
Rot. Bonds7

About (E)-3-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile

(E)-3-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile (PubChem CID 21375172) has the molecular formula C25H22ClNO2 and a molecular weight of 403.91 g/mol. Its IUPAC name is (E)-3-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
PubChem CID21375172
Molecular FormulaC25H22ClNO2
Molecular Weight403.91 g/mol
Exact Mass403.13
IUPAC Name(E)-3-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
SMILESCCOc1cc(/C=C(/C#N)c2ccc(C)cc2)cc(Cl)c1OCc1ccccc1
InChIInChI=1S/C25H22ClNO2/c1-3-28-24-15-20(13-22(16-27)21-11-9-18(2)10-12-21)14-23(26)25(24)29-17-19-7-5-4-6-8-19/h4-15H,3,17H2,1-2H3/b22-13-
InChIKeyCHYNAMZRCRCKSG-XKZIYDEJSA-N
XLogP6.69
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.91
LogP ≤ 56.69
H-Bond Donors ≤ 50
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

(E)-3-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21375174
(E)-3-(3-chloro-4,5-diethoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
CID 954977
(E)-3-[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21375026
4-[(E)-2-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-1-cyanoethenyl]benzonitrile
CID 126378272
2-[2-chloro-4-[(Z)-2-cyano-2-(4-methylphenyl)ethenyl]-6-ethoxyphenoxy]-N-phenylacetamide
CID 124652556
2-[2-chloro-4-[(E)-2-cyano-2-(4-methylphenyl)ethenyl]-6-ethoxyphenoxy]-N-phenylacetamide
CID 21375424
(E)-3-[3-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126207224
(Z)-3-(3,5-dibromo-4-phenylmethoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
CID 124652278
(Z)-3-(3-chloro-4,5-diethoxyphenyl)-2-(4-chlorophenyl)prop-2-enenitrile
CID 2203509
4-[[2,6-dichloro-4-[(E)-2-cyano-2-(4-methylphenyl)ethenyl]phenoxy]methyl]benzoic acid
CID 21374957
(Z)-3-[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 124652447
4-[(Z)-2-(3-chloro-4,5-diethoxyphenyl)-1-cyanoethenyl]benzoic acid
CID 2240961

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile?
The IUPAC name of (E)-3-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile (CID 21375172) is (E)-3-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile is CCOc1cc(/C=C(/C#N)c2ccc(C)cc2)cc(Cl)c1OCc1ccccc1.
What is the InChIKey of (E)-3-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile?
The InChIKey is CHYNAMZRCRCKSG-XKZIYDEJSA-N. The full InChI is InChI=1S/C25H22ClNO2/c1-3-28-24-15-20(13-22(16-27)21-11-9-18(2)10-12-21)14-23(26)25(24)29-17-19-7-5-4-6-8-19/h4-15H,3,17H2,1-2H3/b22-13-.
What are the key properties of (E)-3-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile?
(E)-3-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile has a molecular weight of 403.91 g/mol, XLogP of 6.69, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile is sourced from PubChem (CID 21375172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).