[4-[(Z)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] (E)-3-(4-chlorophenyl)prop-2-enoate

C25H18ClNO3 — CID 19170645

IUPAC[4-[(Z)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] (E)-3-(4-chlorophenyl)prop-2-enoate
SMILESCOc1cc(/C=C(\C#N)c2ccccc2)ccc1OC(=O)/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C25H18ClNO3/c1-29-24-16-19(15-21(17-27)20-5-3-2-4-6-20)9-13-23(24)30-25(28)14-10-18-7-11-22(26)12-8-18/h2-16H,1H3/b14-10+,21-15+
InChIKeyIFOXBBVLXXOCSN-VPDJWLQPSA-N
MW415.88 g/mol
LogP6.03
Rot. Bonds6

About [4-[(Z)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] (E)-3-(4-chlorophenyl)prop-2-enoate

[4-[(Z)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] (E)-3-(4-chlorophenyl)prop-2-enoate (PubChem CID 19170645) has the molecular formula C25H18ClNO3 and a molecular weight of 415.88 g/mol. Its IUPAC name is [4-[(Z)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] (E)-3-(4-chlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[4-[(Z)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] (E)-3-(4-chlorophenyl)prop-2-enoate
PubChem CID19170645
Molecular FormulaC25H18ClNO3
Molecular Weight415.88 g/mol
Exact Mass415.10
IUPAC Name[4-[(Z)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] (E)-3-(4-chlorophenyl)prop-2-enoate
SMILESCOc1cc(/C=C(\C#N)c2ccccc2)ccc1OC(=O)/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C25H18ClNO3/c1-29-24-16-19(15-21(17-27)20-5-3-2-4-6-20)9-13-23(24)30-25(28)14-10-18-7-11-22(26)12-8-18/h2-16H,1H3/b14-10+,21-15+
InChIKeyIFOXBBVLXXOCSN-VPDJWLQPSA-N
XLogP6.03
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.88
LogP ≤ 56.03
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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

[4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]-2-methoxyphenyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 39114230
[4-[(E)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 4-chlorobenzoate
CID 39114305
[4-[2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 4247745
[2-methoxy-4-[(E)-2-phenylethenyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 19171057
[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-cyano-2-(2-fluorophenyl)ethenyl]-2-methoxyphenyl] (E)-3-(4-propan-2-ylphenyl)prop-2-enoate
CID 39114232
[4-[(Z)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 2-(2,4-dichlorophenoxy)acetate
CID 19166033
[4-[(E)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 2-(2,4-dichlorophenoxy)acetate
CID 39114296
[4-[(Z)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 2,2-dimethylpropanoate
CID 19170617
[4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 3,5-dimethoxybenzoate
CID 39114575

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] (E)-3-(4-chlorophenyl)prop-2-enoate?
The IUPAC name of [4-[(Z)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] (E)-3-(4-chlorophenyl)prop-2-enoate (CID 19170645) is [4-[(Z)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] (E)-3-(4-chlorophenyl)prop-2-enoate.
What is the SMILES notation for [4-[(Z)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] (E)-3-(4-chlorophenyl)prop-2-enoate?
The canonical SMILES for [4-[(Z)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] (E)-3-(4-chlorophenyl)prop-2-enoate is COc1cc(/C=C(\C#N)c2ccccc2)ccc1OC(=O)/C=C/c1ccc(Cl)cc1.
What is the InChIKey of [4-[(Z)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] (E)-3-(4-chlorophenyl)prop-2-enoate?
The InChIKey is IFOXBBVLXXOCSN-VPDJWLQPSA-N. The full InChI is InChI=1S/C25H18ClNO3/c1-29-24-16-19(15-21(17-27)20-5-3-2-4-6-20)9-13-23(24)30-25(28)14-10-18-7-11-22(26)12-8-18/h2-16H,1H3/b14-10+,21-15+.
What are the key properties of [4-[(Z)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] (E)-3-(4-chlorophenyl)prop-2-enoate?
[4-[(Z)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] (E)-3-(4-chlorophenyl)prop-2-enoate has a molecular weight of 415.88 g/mol, XLogP of 6.03, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] (E)-3-(4-chlorophenyl)prop-2-enoate is sourced from PubChem (CID 19170645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).