(Z)-3-[3,5-dichloro-4-(2-methylpropoxy)phenyl]-2-phenylprop-2-enenitrile

C19H17Cl2NO — CID 126051646

IUPAC(Z)-3-[3,5-dichloro-4-(2-methylpropoxy)phenyl]-2-phenylprop-2-enenitrile
SMILESCC(C)COc1c(Cl)cc(/C=C(\C#N)c2ccccc2)cc1Cl
InChIInChI=1S/C19H17Cl2NO/c1-13(2)12-23-19-17(20)9-14(10-18(19)21)8-16(11-22)15-6-4-3-5-7-15/h3-10,13H,12H2,1-2H3/b16-8+
InChIKeyFSNYIJCXSMHCOE-LZYBPNLTSA-N
MW346.26 g/mol
LogP6.09
Rot. Bonds5

About (Z)-3-[3,5-dichloro-4-(2-methylpropoxy)phenyl]-2-phenylprop-2-enenitrile

(Z)-3-[3,5-dichloro-4-(2-methylpropoxy)phenyl]-2-phenylprop-2-enenitrile (PubChem CID 126051646) has the molecular formula C19H17Cl2NO and a molecular weight of 346.26 g/mol. Its IUPAC name is (Z)-3-[3,5-dichloro-4-(2-methylpropoxy)phenyl]-2-phenylprop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-[3,5-dichloro-4-(2-methylpropoxy)phenyl]-2-phenylprop-2-enenitrile
PubChem CID126051646
Molecular FormulaC19H17Cl2NO
Molecular Weight346.26 g/mol
Exact Mass345.07
IUPAC Name(Z)-3-[3,5-dichloro-4-(2-methylpropoxy)phenyl]-2-phenylprop-2-enenitrile
SMILESCC(C)COc1c(Cl)cc(/C=C(\C#N)c2ccccc2)cc1Cl
InChIInChI=1S/C19H17Cl2NO/c1-13(2)12-23-19-17(20)9-14(10-18(19)21)8-16(11-22)15-6-4-3-5-7-15/h3-10,13H,12H2,1-2H3/b16-8+
InChIKeyFSNYIJCXSMHCOE-LZYBPNLTSA-N
XLogP6.09
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.26
LogP ≤ 56.09
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'}

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Related Compounds

(Z)-3-(3,5-dichloro-4-prop-2-ynoxyphenyl)-2-phenylprop-2-enenitrile
CID 126051284
(E)-2-(1,3-benzoxazol-2-yl)-3-[3,5-dichloro-4-(2-methylpropoxy)phenyl]prop-2-enenitrile
CID 126049021
2-[2,6-dichloro-4-[(Z)-2-cyano-2-(3-methylphenyl)ethenyl]phenoxy]acetic acid
CID 6240734
(E)-3-[3,5-dichloro-4-(naphthalen-1-ylmethoxy)phenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21374958
[2,6-dichloro-4-[(Z)-2-cyano-2-phenylethenyl]phenyl] 4-methylbenzenesulfonate
CID 126048871
(E)-3-(3,5-diiodo-4-propan-2-yloxyphenyl)-2-phenylprop-2-enenitrile
CID 126371439
4-[[2,6-dichloro-4-[(E)-2-cyano-2-(4-methylphenyl)ethenyl]phenoxy]methyl]benzoic acid
CID 21374957
(E)-3-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
CID 21375172
(Z)-3-(3-chloro-4,5-diethoxyphenyl)-2-(4-chlorophenyl)prop-2-enenitrile
CID 2203509
3-(3,5-dichloro-4-ethoxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 2964052
4-[(Z)-2-(3-chloro-4,5-diethoxyphenyl)-1-cyanoethenyl]benzoic acid
CID 2240961
(Z)-3-[3,5-dichloro-4-[(2-chlorophenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126049120

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3,5-dichloro-4-(2-methylpropoxy)phenyl]-2-phenylprop-2-enenitrile?
The IUPAC name of (Z)-3-[3,5-dichloro-4-(2-methylpropoxy)phenyl]-2-phenylprop-2-enenitrile (CID 126051646) is (Z)-3-[3,5-dichloro-4-(2-methylpropoxy)phenyl]-2-phenylprop-2-enenitrile.
What is the SMILES notation for (Z)-3-[3,5-dichloro-4-(2-methylpropoxy)phenyl]-2-phenylprop-2-enenitrile?
The canonical SMILES for (Z)-3-[3,5-dichloro-4-(2-methylpropoxy)phenyl]-2-phenylprop-2-enenitrile is CC(C)COc1c(Cl)cc(/C=C(\C#N)c2ccccc2)cc1Cl.
What is the InChIKey of (Z)-3-[3,5-dichloro-4-(2-methylpropoxy)phenyl]-2-phenylprop-2-enenitrile?
The InChIKey is FSNYIJCXSMHCOE-LZYBPNLTSA-N. The full InChI is InChI=1S/C19H17Cl2NO/c1-13(2)12-23-19-17(20)9-14(10-18(19)21)8-16(11-22)15-6-4-3-5-7-15/h3-10,13H,12H2,1-2H3/b16-8+.
What are the key properties of (Z)-3-[3,5-dichloro-4-(2-methylpropoxy)phenyl]-2-phenylprop-2-enenitrile?
(Z)-3-[3,5-dichloro-4-(2-methylpropoxy)phenyl]-2-phenylprop-2-enenitrile has a molecular weight of 346.26 g/mol, XLogP of 6.09, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[3,5-dichloro-4-(2-methylpropoxy)phenyl]-2-phenylprop-2-enenitrile is sourced from PubChem (CID 126051646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).