(3-chlorophenyl) (E)-2-cyano-3-(4-propoxyphenyl)prop-2-enoate

C19H16ClNO3 — CID 19177223

IUPAC(3-chlorophenyl) (E)-2-cyano-3-(4-propoxyphenyl)prop-2-enoate
SMILESCCCOc1ccc(/C=C(\C#N)C(=O)Oc2cccc(Cl)c2)cc1
InChIInChI=1S/C19H16ClNO3/c1-2-10-23-17-8-6-14(7-9-17)11-15(13-21)19(22)24-18-5-3-4-16(20)12-18/h3-9,11-12H,2,10H2,1H3/b15-11+
InChIKeyVLSWEGSPOGUGMB-RVDMUPIBSA-N
MW341.79 g/mol
LogP4.64
Rot. Bonds6

About (3-chlorophenyl) (E)-2-cyano-3-(4-propoxyphenyl)prop-2-enoate

(3-chlorophenyl) (E)-2-cyano-3-(4-propoxyphenyl)prop-2-enoate (PubChem CID 19177223) has the molecular formula C19H16ClNO3 and a molecular weight of 341.79 g/mol. Its IUPAC name is (3-chlorophenyl) (E)-2-cyano-3-(4-propoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name(3-chlorophenyl) (E)-2-cyano-3-(4-propoxyphenyl)prop-2-enoate
PubChem CID19177223
Molecular FormulaC19H16ClNO3
Molecular Weight341.79 g/mol
Exact Mass341.08
IUPAC Name(3-chlorophenyl) (E)-2-cyano-3-(4-propoxyphenyl)prop-2-enoate
SMILESCCCOc1ccc(/C=C(\C#N)C(=O)Oc2cccc(Cl)c2)cc1
InChIInChI=1S/C19H16ClNO3/c1-2-10-23-17-8-6-14(7-9-17)11-15(13-21)19(22)24-18-5-3-4-16(20)12-18/h3-9,11-12H,2,10H2,1H3/b15-11+
InChIKeyVLSWEGSPOGUGMB-RVDMUPIBSA-N
XLogP4.64
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.79
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-propan-2-ylphenyl) 2-cyano-3-(4-propoxyphenyl)prop-2-enoate
CID 2792690
(4-bromo-2,6-dimethylphenyl) 2-cyano-3-(4-propoxyphenyl)prop-2-enoate
CID 4062979
benzyl 4-[2-cyano-3-(4-propoxyphenyl)prop-2-enoyl]oxybenzoate
CID 4062977
methyl 2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 3512526
(E)-2-cyano-N-methyl-3-(4-propoxyphenyl)prop-2-enamide
CID 29424540
ethyl (E)-2-cyano-3-[4-[2-(3-methoxyphenoxy)ethoxy]phenyl]prop-2-enoate
CID 7317179
[4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]phenyl] (E)-2-cyano-3-(4-propoxyphenyl)prop-2-enoate
CID 19196269
2-cyano-3-(3-propoxyphenyl)prop-2-enoic acid
CID 20985500
(Z)-3-(4-butoxyphenyl)-2-cyanoprop-2-enamide
CID 2198362
(E)-N-(4-bromo-2-chlorophenyl)-2-cyano-3-(4-propoxyphenyl)prop-2-enamide
CID 53267474
[(1R)-1-cyanoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 8884672
ethyl (E)-2-cyano-3-(4-decoxyphenyl)prop-2-enoate
CID 170874354

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl) (E)-2-cyano-3-(4-propoxyphenyl)prop-2-enoate?
The IUPAC name of (3-chlorophenyl) (E)-2-cyano-3-(4-propoxyphenyl)prop-2-enoate (CID 19177223) is (3-chlorophenyl) (E)-2-cyano-3-(4-propoxyphenyl)prop-2-enoate.
What is the SMILES notation for (3-chlorophenyl) (E)-2-cyano-3-(4-propoxyphenyl)prop-2-enoate?
The canonical SMILES for (3-chlorophenyl) (E)-2-cyano-3-(4-propoxyphenyl)prop-2-enoate is CCCOc1ccc(/C=C(\C#N)C(=O)Oc2cccc(Cl)c2)cc1.
What is the InChIKey of (3-chlorophenyl) (E)-2-cyano-3-(4-propoxyphenyl)prop-2-enoate?
The InChIKey is VLSWEGSPOGUGMB-RVDMUPIBSA-N. The full InChI is InChI=1S/C19H16ClNO3/c1-2-10-23-17-8-6-14(7-9-17)11-15(13-21)19(22)24-18-5-3-4-16(20)12-18/h3-9,11-12H,2,10H2,1H3/b15-11+.
What are the key properties of (3-chlorophenyl) (E)-2-cyano-3-(4-propoxyphenyl)prop-2-enoate?
(3-chlorophenyl) (E)-2-cyano-3-(4-propoxyphenyl)prop-2-enoate has a molecular weight of 341.79 g/mol, XLogP of 4.64, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl) (E)-2-cyano-3-(4-propoxyphenyl)prop-2-enoate is sourced from PubChem (CID 19177223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).