(E)-3-[3,5-dichloro-4-(naphthalen-1-ylmethoxy)phenyl]-2-(4-methylphenyl)prop-2-enenitrile

C27H19Cl2NO — CID 21374958

IUPAC(E)-3-[3,5-dichloro-4-(naphthalen-1-ylmethoxy)phenyl]-2-(4-methylphenyl)prop-2-enenitrile
SMILESCc1ccc(/C(C#N)=C\c2cc(Cl)c(OCc3cccc4ccccc34)c(Cl)c2)cc1
InChIInChI=1S/C27H19Cl2NO/c1-18-9-11-20(12-10-18)23(16-30)13-19-14-25(28)27(26(29)15-19)31-17-22-7-4-6-21-5-2-3-8-24(21)22/h2-15H,17H2,1H3/b23-13-
InChIKeyULKITOHDGDZVSP-QRVIBDJDSA-N
MW444.36 g/mol
LogP8.10
Rot. Bonds5

About (E)-3-[3,5-dichloro-4-(naphthalen-1-ylmethoxy)phenyl]-2-(4-methylphenyl)prop-2-enenitrile

(E)-3-[3,5-dichloro-4-(naphthalen-1-ylmethoxy)phenyl]-2-(4-methylphenyl)prop-2-enenitrile (PubChem CID 21374958) has the molecular formula C27H19Cl2NO and a molecular weight of 444.36 g/mol. Its IUPAC name is (E)-3-[3,5-dichloro-4-(naphthalen-1-ylmethoxy)phenyl]-2-(4-methylphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[3,5-dichloro-4-(naphthalen-1-ylmethoxy)phenyl]-2-(4-methylphenyl)prop-2-enenitrile
PubChem CID21374958
Molecular FormulaC27H19Cl2NO
Molecular Weight444.36 g/mol
Exact Mass443.08
IUPAC Name(E)-3-[3,5-dichloro-4-(naphthalen-1-ylmethoxy)phenyl]-2-(4-methylphenyl)prop-2-enenitrile
SMILESCc1ccc(/C(C#N)=C\c2cc(Cl)c(OCc3cccc4ccccc34)c(Cl)c2)cc1
InChIInChI=1S/C27H19Cl2NO/c1-18-9-11-20(12-10-18)23(16-30)13-19-14-25(28)27(26(29)15-19)31-17-22-7-4-6-21-5-2-3-8-24(21)22/h2-15H,17H2,1H3/b23-13-
InChIKeyULKITOHDGDZVSP-QRVIBDJDSA-N
XLogP8.10
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.36
LogP ≤ 58.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-3-[3,5-dichloro-4-(naphthalen-1-ylmethoxy)phenyl]-2-(4-methylphenyl)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-ethoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21375275
4-[[2,6-dichloro-4-[(E)-2-cyano-2-(4-methylphenyl)ethenyl]phenoxy]methyl]benzoic acid
CID 21374957
2-(2-chlorophenyl)-3-[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enenitrile
CID 4261726
(E)-3-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
CID 21375172
(Z)-3-[3,5-dichloro-4-[(2-chlorophenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126049120
(E)-3-[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21375026
(E)-3-(3-chloro-4,5-diethoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
CID 954977
(E)-3-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]-2-(4-iodophenyl)prop-2-enenitrile
CID 126377301
(E)-3-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21375266
(E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21374888
2-[[2-chloro-4-[2-(4-chlorophenyl)-2-cyanoethenyl]-6-methoxyphenoxy]methyl]benzonitrile
CID 2952592
(Z)-3-[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126052125

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3,5-dichloro-4-(naphthalen-1-ylmethoxy)phenyl]-2-(4-methylphenyl)prop-2-enenitrile?
The IUPAC name of (E)-3-[3,5-dichloro-4-(naphthalen-1-ylmethoxy)phenyl]-2-(4-methylphenyl)prop-2-enenitrile (CID 21374958) is (E)-3-[3,5-dichloro-4-(naphthalen-1-ylmethoxy)phenyl]-2-(4-methylphenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-[3,5-dichloro-4-(naphthalen-1-ylmethoxy)phenyl]-2-(4-methylphenyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-[3,5-dichloro-4-(naphthalen-1-ylmethoxy)phenyl]-2-(4-methylphenyl)prop-2-enenitrile is Cc1ccc(/C(C#N)=C\c2cc(Cl)c(OCc3cccc4ccccc34)c(Cl)c2)cc1.
What is the InChIKey of (E)-3-[3,5-dichloro-4-(naphthalen-1-ylmethoxy)phenyl]-2-(4-methylphenyl)prop-2-enenitrile?
The InChIKey is ULKITOHDGDZVSP-QRVIBDJDSA-N. The full InChI is InChI=1S/C27H19Cl2NO/c1-18-9-11-20(12-10-18)23(16-30)13-19-14-25(28)27(26(29)15-19)31-17-22-7-4-6-21-5-2-3-8-24(21)22/h2-15H,17H2,1H3/b23-13-.
What are the key properties of (E)-3-[3,5-dichloro-4-(naphthalen-1-ylmethoxy)phenyl]-2-(4-methylphenyl)prop-2-enenitrile?
(E)-3-[3,5-dichloro-4-(naphthalen-1-ylmethoxy)phenyl]-2-(4-methylphenyl)prop-2-enenitrile has a molecular weight of 444.36 g/mol, XLogP of 8.10, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3,5-dichloro-4-(naphthalen-1-ylmethoxy)phenyl]-2-(4-methylphenyl)prop-2-enenitrile is sourced from PubChem (CID 21374958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).