(Z)-3-(3,5-dichloro-4-prop-2-ynoxyphenyl)-2-phenylprop-2-enenitrile

C18H11Cl2NO — CID 126051284

IUPAC(Z)-3-(3,5-dichloro-4-prop-2-ynoxyphenyl)-2-phenylprop-2-enenitrile
SMILESC#CCOc1c(Cl)cc(/C=C(\C#N)c2ccccc2)cc1Cl
InChIInChI=1S/C18H11Cl2NO/c1-2-8-22-18-16(19)10-13(11-17(18)20)9-15(12-21)14-6-4-3-5-7-14/h1,3-7,9-11H,8H2/b15-9+
InChIKeyDTOZQBSYYCGAKS-OQLLNIDSSA-N
MW328.20 g/mol
LogP5.07
Rot. Bonds4

About (Z)-3-(3,5-dichloro-4-prop-2-ynoxyphenyl)-2-phenylprop-2-enenitrile

(Z)-3-(3,5-dichloro-4-prop-2-ynoxyphenyl)-2-phenylprop-2-enenitrile (PubChem CID 126051284) has the molecular formula C18H11Cl2NO and a molecular weight of 328.20 g/mol. Its IUPAC name is (Z)-3-(3,5-dichloro-4-prop-2-ynoxyphenyl)-2-phenylprop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(3,5-dichloro-4-prop-2-ynoxyphenyl)-2-phenylprop-2-enenitrile
PubChem CID126051284
Molecular FormulaC18H11Cl2NO
Molecular Weight328.20 g/mol
Exact Mass327.02
IUPAC Name(Z)-3-(3,5-dichloro-4-prop-2-ynoxyphenyl)-2-phenylprop-2-enenitrile
SMILESC#CCOc1c(Cl)cc(/C=C(\C#N)c2ccccc2)cc1Cl
InChIInChI=1S/C18H11Cl2NO/c1-2-8-22-18-16(19)10-13(11-17(18)20)9-15(12-21)14-6-4-3-5-7-14/h1,3-7,9-11H,8H2/b15-9+
InChIKeyDTOZQBSYYCGAKS-OQLLNIDSSA-N
XLogP5.07
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.20
LogP ≤ 55.07
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-[3,5-dichloro-4-(2-methylpropoxy)phenyl]-2-phenylprop-2-enenitrile
CID 126051646
(E)-2-(4-chlorophenyl)-3-(3-prop-2-ynoxyphenyl)prop-2-enenitrile
CID 2204747
(Z)-3-[3,5-dichloro-4-[(2-chlorophenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126049120
2-[2,6-dichloro-4-[(Z)-2-cyano-2-(3-methylphenyl)ethenyl]phenoxy]acetic acid
CID 6240734
3-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-2-(4-chlorophenyl)prop-2-enenitrile
CID 2952657
(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
(NE)-N-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylidene]hydroxylamine
CID 6894421
4-[[2,6-dichloro-4-[(E)-2-cyano-2-(4-methylphenyl)ethenyl]phenoxy]methyl]benzoic acid
CID 21374957
4-[[2,6-dichloro-4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]phenoxy]methyl]benzoic acid
CID 126397910
(E)-3-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
CID 21375172
3-(3,5-dichloro-4-ethoxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 2964052

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3,5-dichloro-4-prop-2-ynoxyphenyl)-2-phenylprop-2-enenitrile?
The IUPAC name of (Z)-3-(3,5-dichloro-4-prop-2-ynoxyphenyl)-2-phenylprop-2-enenitrile (CID 126051284) is (Z)-3-(3,5-dichloro-4-prop-2-ynoxyphenyl)-2-phenylprop-2-enenitrile.
What is the SMILES notation for (Z)-3-(3,5-dichloro-4-prop-2-ynoxyphenyl)-2-phenylprop-2-enenitrile?
The canonical SMILES for (Z)-3-(3,5-dichloro-4-prop-2-ynoxyphenyl)-2-phenylprop-2-enenitrile is C#CCOc1c(Cl)cc(/C=C(\C#N)c2ccccc2)cc1Cl.
What is the InChIKey of (Z)-3-(3,5-dichloro-4-prop-2-ynoxyphenyl)-2-phenylprop-2-enenitrile?
The InChIKey is DTOZQBSYYCGAKS-OQLLNIDSSA-N. The full InChI is InChI=1S/C18H11Cl2NO/c1-2-8-22-18-16(19)10-13(11-17(18)20)9-15(12-21)14-6-4-3-5-7-14/h1,3-7,9-11H,8H2/b15-9+.
What are the key properties of (Z)-3-(3,5-dichloro-4-prop-2-ynoxyphenyl)-2-phenylprop-2-enenitrile?
(Z)-3-(3,5-dichloro-4-prop-2-ynoxyphenyl)-2-phenylprop-2-enenitrile has a molecular weight of 328.20 g/mol, XLogP of 5.07, 4 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-prop-2-ynoxyphenyl)-2-phenylprop-2-enenitrile is sourced from PubChem (CID 126051284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).