(Z)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile

C18H14ClF3N2O2 — CID 24662616

IUPAC(Z)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile
SMILESCCOc1cc(/C=C(\C#N)c2ccc(C(F)(F)F)cn2)cc(Cl)c1OC
InChIInChI=1S/C18H14ClF3N2O2/c1-3-26-16-8-11(7-14(19)17(16)25-2)6-12(9-23)15-5-4-13(10-24-15)18(20,21)22/h4-8,10H,3H2,1-2H3/b12-6+
InChIKeyMSXSTBDBJAFQOQ-WUXMJOGZSA-N
MW382.77 g/mol
LogP5.23
Rot. Bonds5

About (Z)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile

(Z)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile (PubChem CID 24662616) has the molecular formula C18H14ClF3N2O2 and a molecular weight of 382.77 g/mol. Its IUPAC name is (Z)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile
PubChem CID24662616
Molecular FormulaC18H14ClF3N2O2
Molecular Weight382.77 g/mol
Exact Mass382.07
IUPAC Name(Z)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile
SMILESCCOc1cc(/C=C(\C#N)c2ccc(C(F)(F)F)cn2)cc(Cl)c1OC
InChIInChI=1S/C18H14ClF3N2O2/c1-3-26-16-8-11(7-14(19)17(16)25-2)6-12(9-23)15-5-4-13(10-24-15)18(20,21)22/h4-8,10H,3H2,1-2H3/b12-6+
InChIKeyMSXSTBDBJAFQOQ-WUXMJOGZSA-N
XLogP5.23
TPSA55.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.77
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(3-chloro-4,5-diethoxyphenyl)-2-(4-chlorophenyl)prop-2-enenitrile
CID 2203509
(Z)-3-(4-propoxyphenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile
CID 24662575
4-[(Z)-2-(3-chloro-4,5-diethoxyphenyl)-1-cyanoethenyl]benzoic acid
CID 2240961
(Z)-3-(2,6-dichlorophenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile
CID 24662540
(E)-3-(3-chloro-4,5-diethoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
CID 954977
(E)-2-(1H-benzimidazol-2-yl)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enenitrile
CID 7480655
(Z)-3-(4-methylsulfanylphenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile
CID 24662539
(E)-3-(4-propan-2-yloxyphenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile
CID 74766351
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-2-cyano-N-(2,6-dichlorophenyl)prop-2-enamide
CID 2713841
(Z)-3-(2-chloro-5-nitrophenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile
CID 24662588
(Z)-3-(3-chloro-4,5-diethoxyphenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
CID 110533601
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-(5-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
CID 27103850

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile?
The IUPAC name of (Z)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile (CID 24662616) is (Z)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile?
The canonical SMILES for (Z)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile is CCOc1cc(/C=C(\C#N)c2ccc(C(F)(F)F)cn2)cc(Cl)c1OC.
What is the InChIKey of (Z)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile?
The InChIKey is MSXSTBDBJAFQOQ-WUXMJOGZSA-N. The full InChI is InChI=1S/C18H14ClF3N2O2/c1-3-26-16-8-11(7-14(19)17(16)25-2)6-12(9-23)15-5-4-13(10-24-15)18(20,21)22/h4-8,10H,3H2,1-2H3/b12-6+.
What are the key properties of (Z)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile?
(Z)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile has a molecular weight of 382.77 g/mol, XLogP of 5.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile is sourced from PubChem (CID 24662616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).