(2-chloro-4-cyano-6-ethoxyphenyl) (E)-3-(2-methoxyphenyl)prop-2-enoate

C19H16ClNO4 — CID 30870990

IUPAC(2-chloro-4-cyano-6-ethoxyphenyl) (E)-3-(2-methoxyphenyl)prop-2-enoate
SMILESCCOc1cc(C#N)cc(Cl)c1OC(=O)/C=C/c1ccccc1OC
InChIInChI=1S/C19H16ClNO4/c1-3-24-17-11-13(12-21)10-15(20)19(17)25-18(22)9-8-14-6-4-5-7-16(14)23-2/h4-11H,3H2,1-2H3/b9-8+
InChIKeyCEJHOLWSSXJDCD-CMDGGOBGSA-N
MW357.79 g/mol
LogP4.24
Rot. Bonds6

About (2-chloro-4-cyano-6-ethoxyphenyl) (E)-3-(2-methoxyphenyl)prop-2-enoate

(2-chloro-4-cyano-6-ethoxyphenyl) (E)-3-(2-methoxyphenyl)prop-2-enoate (PubChem CID 30870990) has the molecular formula C19H16ClNO4 and a molecular weight of 357.79 g/mol. Its IUPAC name is (2-chloro-4-cyano-6-ethoxyphenyl) (E)-3-(2-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name(2-chloro-4-cyano-6-ethoxyphenyl) (E)-3-(2-methoxyphenyl)prop-2-enoate
PubChem CID30870990
Molecular FormulaC19H16ClNO4
Molecular Weight357.79 g/mol
Exact Mass357.08
IUPAC Name(2-chloro-4-cyano-6-ethoxyphenyl) (E)-3-(2-methoxyphenyl)prop-2-enoate
SMILESCCOc1cc(C#N)cc(Cl)c1OC(=O)/C=C/c1ccccc1OC
InChIInChI=1S/C19H16ClNO4/c1-3-24-17-11-13(12-21)10-15(20)19(17)25-18(22)9-8-14-6-4-5-7-16(14)23-2/h4-11H,3H2,1-2H3/b9-8+
InChIKeyCEJHOLWSSXJDCD-CMDGGOBGSA-N
XLogP4.24
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.79
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2-chloro-4-cyano-6-ethoxyphenyl) (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 8624303
(2-chloro-4-cyano-6-methoxyphenyl) (E)-3-phenylprop-2-enoate
CID 8802191
(2-chloro-4-cyano-6-ethoxyphenyl) 2-(2-chlorophenoxy)acetate
CID 8624320
(2-chloro-4-cyano-6-ethoxyphenyl) 3,5-dimethoxybenzoate
CID 8624290
(2-chloro-4-cyano-6-ethoxyphenyl) 2-(3,4,5-trimethoxyphenyl)acetate
CID 8624286
(2-chloro-4-cyano-6-ethoxyphenyl) 3-(difluoromethoxy)-4-methoxybenzoate
CID 55757496
(2-chloro-4-cyano-6-ethoxyphenyl) 4-fluorobenzoate
CID 8624270
(2-chloro-4-cyano-6-ethoxyphenyl) 2-(2-fluorophenyl)acetate
CID 8624307
(2-chloro-4-cyano-6-ethoxyphenyl) 2-(2,6-dimethylphenoxy)acetate
CID 30870537
3-chloro-4-[2-(2-chlorophenoxy)ethoxy]-5-ethoxybenzonitrile
CID 20987061
ethyl 3-(4-cyano-2-methoxyphenyl)prop-2-enoate
CID 169481283
(2,6-dimethylphenyl) (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 734263

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-cyano-6-ethoxyphenyl) (E)-3-(2-methoxyphenyl)prop-2-enoate?
The IUPAC name of (2-chloro-4-cyano-6-ethoxyphenyl) (E)-3-(2-methoxyphenyl)prop-2-enoate (CID 30870990) is (2-chloro-4-cyano-6-ethoxyphenyl) (E)-3-(2-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for (2-chloro-4-cyano-6-ethoxyphenyl) (E)-3-(2-methoxyphenyl)prop-2-enoate?
The canonical SMILES for (2-chloro-4-cyano-6-ethoxyphenyl) (E)-3-(2-methoxyphenyl)prop-2-enoate is CCOc1cc(C#N)cc(Cl)c1OC(=O)/C=C/c1ccccc1OC.
What is the InChIKey of (2-chloro-4-cyano-6-ethoxyphenyl) (E)-3-(2-methoxyphenyl)prop-2-enoate?
The InChIKey is CEJHOLWSSXJDCD-CMDGGOBGSA-N. The full InChI is InChI=1S/C19H16ClNO4/c1-3-24-17-11-13(12-21)10-15(20)19(17)25-18(22)9-8-14-6-4-5-7-16(14)23-2/h4-11H,3H2,1-2H3/b9-8+.
What are the key properties of (2-chloro-4-cyano-6-ethoxyphenyl) (E)-3-(2-methoxyphenyl)prop-2-enoate?
(2-chloro-4-cyano-6-ethoxyphenyl) (E)-3-(2-methoxyphenyl)prop-2-enoate has a molecular weight of 357.79 g/mol, XLogP of 4.24, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-cyano-6-ethoxyphenyl) (E)-3-(2-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 30870990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).