(E)-3-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-2-(2-fluorophenyl)prop-2-enenitrile

C27H22Cl2FNO2 — CID 124551685

IUPAC(E)-3-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-2-(2-fluorophenyl)prop-2-enenitrile
SMILESC=CCc1cc(/C=C(/C#N)c2ccccc2F)cc(OCC)c1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C27H22Cl2FNO2/c1-3-7-19-12-18(13-21(16-31)23-8-5-6-9-25(23)30)14-26(32-4-2)27(19)33-17-20-10-11-22(28)15-24(20)29/h3,5-6,8-15H,1,4,7,17H2,2H3/b21-13-
InChIKeyDLVMVMIDPPRJMV-BKUYFWCQSA-N
MW482.38 g/mol
LogP7.90
Rot. Bonds9

About (E)-3-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-2-(2-fluorophenyl)prop-2-enenitrile

(E)-3-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-2-(2-fluorophenyl)prop-2-enenitrile (PubChem CID 124551685) has the molecular formula C27H22Cl2FNO2 and a molecular weight of 482.38 g/mol. Its IUPAC name is (E)-3-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-2-(2-fluorophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-2-(2-fluorophenyl)prop-2-enenitrile
PubChem CID124551685
Molecular FormulaC27H22Cl2FNO2
Molecular Weight482.38 g/mol
Exact Mass481.10
IUPAC Name(E)-3-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-2-(2-fluorophenyl)prop-2-enenitrile
SMILESC=CCc1cc(/C=C(/C#N)c2ccccc2F)cc(OCC)c1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C27H22Cl2FNO2/c1-3-7-19-12-18(13-21(16-31)23-8-5-6-9-25(23)30)14-26(32-4-2)27(19)33-17-20-10-11-22(28)15-24(20)29/h3,5-6,8-15H,1,4,7,17H2,2H3/b21-13-
InChIKeyDLVMVMIDPPRJMV-BKUYFWCQSA-N
XLogP7.90
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.38
LogP ≤ 57.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-3-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-2-(2-fluorophenyl)prop-2-enenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-2-(2-fluorophenyl)prop-2-enenitrile
CID 126376917
(E)-3-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21375266
(Z)-3-(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)-2-naphthalen-1-ylprop-2-enenitrile
CID 126331257
(Z)-2-cyano-N-cyclopentyl-3-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]prop-2-enamide
CID 126196336
3-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-2-(2-fluorophenyl)prop-2-enenitrile
CID 4038802
(E)-2-cyano-3-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-N-(2,3-dimethylphenyl)prop-2-enamide
CID 126072358
2-[2-chloro-4-[2-cyano-2-(2-fluorophenyl)ethenyl]-6-ethoxyphenoxy]acetic acid
CID 4573474
(Z)-3-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126078206
3-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-2-(3-nitrophenyl)prop-2-enenitrile
CID 3376123
(E)-3-[3-ethoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21375275
3-(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile
CID 3410954
(E)-3-[3-ethoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]-2-(3-fluorophenyl)prop-2-enenitrile
CID 126396184

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-2-(2-fluorophenyl)prop-2-enenitrile?
The IUPAC name of (E)-3-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-2-(2-fluorophenyl)prop-2-enenitrile (CID 124551685) is (E)-3-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-2-(2-fluorophenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-2-(2-fluorophenyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-2-(2-fluorophenyl)prop-2-enenitrile is C=CCc1cc(/C=C(/C#N)c2ccccc2F)cc(OCC)c1OCc1ccc(Cl)cc1Cl.
What is the InChIKey of (E)-3-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-2-(2-fluorophenyl)prop-2-enenitrile?
The InChIKey is DLVMVMIDPPRJMV-BKUYFWCQSA-N. The full InChI is InChI=1S/C27H22Cl2FNO2/c1-3-7-19-12-18(13-21(16-31)23-8-5-6-9-25(23)30)14-26(32-4-2)27(19)33-17-20-10-11-22(28)15-24(20)29/h3,5-6,8-15H,1,4,7,17H2,2H3/b21-13-.
What are the key properties of (E)-3-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-2-(2-fluorophenyl)prop-2-enenitrile?
(E)-3-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-2-(2-fluorophenyl)prop-2-enenitrile has a molecular weight of 482.38 g/mol, XLogP of 7.90, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-2-(2-fluorophenyl)prop-2-enenitrile is sourced from PubChem (CID 124551685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).