(Z)-3-chloro-3-(3,4,5-triethoxyphenyl)prop-2-enenitrile

C15H18ClNO3 — CID 43332657

IUPAC(Z)-3-chloro-3-(3,4,5-triethoxyphenyl)prop-2-enenitrile
SMILESCCOc1cc(/C(Cl)=C/C#N)cc(OCC)c1OCC
InChIInChI=1S/C15H18ClNO3/c1-4-18-13-9-11(12(16)7-8-17)10-14(19-5-2)15(13)20-6-3/h7,9-10H,4-6H2,1-3H3/b12-7-
InChIKeyZCUVVKZCFSZJTF-GHXNOFRVSA-N
MW295.77 g/mol
LogP3.99
Rot. Bonds7

About (Z)-3-chloro-3-(3,4,5-triethoxyphenyl)prop-2-enenitrile

(Z)-3-chloro-3-(3,4,5-triethoxyphenyl)prop-2-enenitrile (PubChem CID 43332657) has the molecular formula C15H18ClNO3 and a molecular weight of 295.77 g/mol. Its IUPAC name is (Z)-3-chloro-3-(3,4,5-triethoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-chloro-3-(3,4,5-triethoxyphenyl)prop-2-enenitrile
PubChem CID43332657
Molecular FormulaC15H18ClNO3
Molecular Weight295.77 g/mol
Exact Mass295.10
IUPAC Name(Z)-3-chloro-3-(3,4,5-triethoxyphenyl)prop-2-enenitrile
SMILESCCOc1cc(/C(Cl)=C/C#N)cc(OCC)c1OCC
InChIInChI=1S/C15H18ClNO3/c1-4-18-13-9-11(12(16)7-8-17)10-14(19-5-2)15(13)20-6-3/h7,9-10H,4-6H2,1-3H3/b12-7-
InChIKeyZCUVVKZCFSZJTF-GHXNOFRVSA-N
XLogP3.99
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.77
LogP ≤ 53.99
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

5-chloro-2,3-diethoxybenzonitrile
CID 100585649
3,4,5-triethoxyphenol
CID 19754898
3,4,5-triethoxybenzenecarbothioamide
CID 82346489
(Z)-3-(3,5-dimethoxyphenyl)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enenitrile
CID 56649669
N-(4-cyanophenyl)-3,4,5-triethoxybenzamide
CID 1129663
(E)-3-(3-ethoxy-4-methoxyphenyl)-3-(4-methoxy-3-methylphenyl)prop-2-enenitrile
CID 11558842
3-(3-ethoxy-4-methoxyphenyl)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enenitrile
CID 69202696
N-(cyanomethyl)-3,4,5-triethoxy-N-ethylbenzamide
CID 60593026
3-(3-amino-4-methoxyphenyl)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enenitrile
CID 69204282
N-(2-cyanophenyl)-3,4,5-triethoxybenzamide
CID 3256014
1,2,3-triethoxy-5-ethylbenzene
CID 91457664
3-(3-ethoxy-4-methoxyphenyl)-3-[4-(methylamino)phenyl]prop-2-enenitrile
CID 70683081

Frequently Asked Questions

What is the IUPAC name of (Z)-3-chloro-3-(3,4,5-triethoxyphenyl)prop-2-enenitrile?
The IUPAC name of (Z)-3-chloro-3-(3,4,5-triethoxyphenyl)prop-2-enenitrile (CID 43332657) is (Z)-3-chloro-3-(3,4,5-triethoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-chloro-3-(3,4,5-triethoxyphenyl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-chloro-3-(3,4,5-triethoxyphenyl)prop-2-enenitrile is CCOc1cc(/C(Cl)=C/C#N)cc(OCC)c1OCC.
What is the InChIKey of (Z)-3-chloro-3-(3,4,5-triethoxyphenyl)prop-2-enenitrile?
The InChIKey is ZCUVVKZCFSZJTF-GHXNOFRVSA-N. The full InChI is InChI=1S/C15H18ClNO3/c1-4-18-13-9-11(12(16)7-8-17)10-14(19-5-2)15(13)20-6-3/h7,9-10H,4-6H2,1-3H3/b12-7-.
What are the key properties of (Z)-3-chloro-3-(3,4,5-triethoxyphenyl)prop-2-enenitrile?
(Z)-3-chloro-3-(3,4,5-triethoxyphenyl)prop-2-enenitrile has a molecular weight of 295.77 g/mol, XLogP of 3.99, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-chloro-3-(3,4,5-triethoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 43332657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).