[4-[(E)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 4-chlorobenzoate

C23H16ClNO3 — CID 39114305

IUPAC[4-[(E)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 4-chlorobenzoate
SMILESCOc1cc(/C=C(/C#N)c2ccccc2)ccc1OC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C23H16ClNO3/c1-27-22-14-16(13-19(15-25)17-5-3-2-4-6-17)7-12-21(22)28-23(26)18-8-10-20(24)11-9-18/h2-14H,1H3/b19-13-
InChIKeyNXRNLXOCTFFPNM-UYRXBGFRSA-N
MW389.84 g/mol
LogP5.63
Rot. Bonds5

About [4-[(E)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 4-chlorobenzoate

[4-[(E)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 4-chlorobenzoate (PubChem CID 39114305) has the molecular formula C23H16ClNO3 and a molecular weight of 389.84 g/mol. Its IUPAC name is [4-[(E)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 4-chlorobenzoate.

Molecular Properties

Compound Name[4-[(E)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 4-chlorobenzoate
PubChem CID39114305
Molecular FormulaC23H16ClNO3
Molecular Weight389.84 g/mol
Exact Mass389.08
IUPAC Name[4-[(E)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 4-chlorobenzoate
SMILESCOc1cc(/C=C(/C#N)c2ccccc2)ccc1OC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C23H16ClNO3/c1-27-22-14-16(13-19(15-25)17-5-3-2-4-6-17)7-12-21(22)28-23(26)18-8-10-20(24)11-9-18/h2-14H,1H3/b19-13-
InChIKeyNXRNLXOCTFFPNM-UYRXBGFRSA-N
XLogP5.63
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.84
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[(Z)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] benzoate
CID 19170622
[4-[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 3-chlorobenzoate
CID 19170563
[4-[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 2-methoxybenzoate
CID 19170568
[4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 3,5-dimethoxybenzoate
CID 39114575
[4-[2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 3,4,5-trimethoxybenzoate
CID 3334929
[4-[(Z)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 19170645
[4-[(E)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 4-pyrrol-1-ylbenzoate
CID 39114354
[4-[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 1-benzofuran-2-carboxylate
CID 19170582
[4-[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 3,4,5-triethoxybenzoate
CID 19175164
[4-[(E)-2-cyano-2-(4-methoxyphenyl)ethenyl]-2-methoxyphenyl] 3-methoxybenzoate
CID 39114663
[4-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 2-methoxybenzoate
CID 39114770
[4-[(Z)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 2-(2,4-dichlorophenoxy)acetate
CID 19166033

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 4-chlorobenzoate?
The IUPAC name of [4-[(E)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 4-chlorobenzoate (CID 39114305) is [4-[(E)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 4-chlorobenzoate.
What is the SMILES notation for [4-[(E)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 4-chlorobenzoate?
The canonical SMILES for [4-[(E)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 4-chlorobenzoate is COc1cc(/C=C(/C#N)c2ccccc2)ccc1OC(=O)c1ccc(Cl)cc1.
What is the InChIKey of [4-[(E)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 4-chlorobenzoate?
The InChIKey is NXRNLXOCTFFPNM-UYRXBGFRSA-N. The full InChI is InChI=1S/C23H16ClNO3/c1-27-22-14-16(13-19(15-25)17-5-3-2-4-6-17)7-12-21(22)28-23(26)18-8-10-20(24)11-9-18/h2-14H,1H3/b19-13-.
What are the key properties of [4-[(E)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 4-chlorobenzoate?
[4-[(E)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 4-chlorobenzoate has a molecular weight of 389.84 g/mol, XLogP of 5.63, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 4-chlorobenzoate is sourced from PubChem (CID 39114305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).