[4-[(4-chlorophenyl)carbamoyl]phenyl] (E)-3-(4-propan-2-ylphenyl)prop-2-enoate

C25H22ClNO3 — CID 19181742

IUPAC[4-[(4-chlorophenyl)carbamoyl]phenyl] (E)-3-(4-propan-2-ylphenyl)prop-2-enoate
SMILESCC(C)c1ccc(/C=C/C(=O)Oc2ccc(C(=O)Nc3ccc(Cl)cc3)cc2)cc1
InChIInChI=1S/C25H22ClNO3/c1-17(2)19-6-3-18(4-7-19)5-16-24(28)30-23-14-8-20(9-15-23)25(29)27-22-12-10-21(26)11-13-22/h3-17H,1-2H3,(H,27,29)/b16-5+
InChIKeyMLWLGLWEXJNALP-FZSIALSZSA-N
MW419.91 g/mol
LogP6.33
Rot. Bonds6

About [4-[(4-chlorophenyl)carbamoyl]phenyl] (E)-3-(4-propan-2-ylphenyl)prop-2-enoate

[4-[(4-chlorophenyl)carbamoyl]phenyl] (E)-3-(4-propan-2-ylphenyl)prop-2-enoate (PubChem CID 19181742) has the molecular formula C25H22ClNO3 and a molecular weight of 419.91 g/mol. Its IUPAC name is [4-[(4-chlorophenyl)carbamoyl]phenyl] (E)-3-(4-propan-2-ylphenyl)prop-2-enoate.

Molecular Properties

Compound Name[4-[(4-chlorophenyl)carbamoyl]phenyl] (E)-3-(4-propan-2-ylphenyl)prop-2-enoate
PubChem CID19181742
Molecular FormulaC25H22ClNO3
Molecular Weight419.91 g/mol
Exact Mass419.13
IUPAC Name[4-[(4-chlorophenyl)carbamoyl]phenyl] (E)-3-(4-propan-2-ylphenyl)prop-2-enoate
SMILESCC(C)c1ccc(/C=C/C(=O)Oc2ccc(C(=O)Nc3ccc(Cl)cc3)cc2)cc1
InChIInChI=1S/C25H22ClNO3/c1-17(2)19-6-3-18(4-7-19)5-16-24(28)30-23-14-8-20(9-15-23)25(29)27-22-12-10-21(26)11-13-22/h3-17H,1-2H3,(H,27,29)/b16-5+
InChIKeyMLWLGLWEXJNALP-FZSIALSZSA-N
XLogP6.33
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.91
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

ethyl (E)-3-[4-[(4-propan-2-ylbenzoyl)amino]phenyl]prop-2-enoate
CID 27901978
(4-acetylphenyl) (E)-3-(4-propan-2-ylphenyl)prop-2-enoate
CID 19181737
N-(4-chlorophenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 763457
N-(4-chlorophenyl)-4-[(E)-2-[4-[(4-chlorophenyl)carbamoyl]phenyl]ethenyl]benzamide
CID 134119182
4-propan-2-yl-N-(4-propan-2-ylphenyl)benzamide
CID 1406437
4-tert-butyl-N-[4-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]phenyl]benzamide
CID 17111353
[4-[(4-chlorophenyl)carbamoyl]phenyl] (E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoate
CID 19185014
[4-[(2,5-dichlorophenyl)carbamoyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 19181724
[4-[(4-aminophenyl)carbamoyl]phenyl] acetate;N-(4-aminophenyl)-4-chlorobenzamide
CID 70189284
(4-hydroxyphenyl) (E)-3-(4-chlorophenyl)prop-2-enoate
CID 118274615
[4-(2-methoxy-2-oxoethyl)phenyl] (E)-3-(4-propan-2-ylphenyl)prop-2-enoate
CID 16551418
N-[4-[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]phenyl]acetamide
CID 91823894

Frequently Asked Questions

What is the IUPAC name of [4-[(4-chlorophenyl)carbamoyl]phenyl] (E)-3-(4-propan-2-ylphenyl)prop-2-enoate?
The IUPAC name of [4-[(4-chlorophenyl)carbamoyl]phenyl] (E)-3-(4-propan-2-ylphenyl)prop-2-enoate (CID 19181742) is [4-[(4-chlorophenyl)carbamoyl]phenyl] (E)-3-(4-propan-2-ylphenyl)prop-2-enoate.
What is the SMILES notation for [4-[(4-chlorophenyl)carbamoyl]phenyl] (E)-3-(4-propan-2-ylphenyl)prop-2-enoate?
The canonical SMILES for [4-[(4-chlorophenyl)carbamoyl]phenyl] (E)-3-(4-propan-2-ylphenyl)prop-2-enoate is CC(C)c1ccc(/C=C/C(=O)Oc2ccc(C(=O)Nc3ccc(Cl)cc3)cc2)cc1.
What is the InChIKey of [4-[(4-chlorophenyl)carbamoyl]phenyl] (E)-3-(4-propan-2-ylphenyl)prop-2-enoate?
The InChIKey is MLWLGLWEXJNALP-FZSIALSZSA-N. The full InChI is InChI=1S/C25H22ClNO3/c1-17(2)19-6-3-18(4-7-19)5-16-24(28)30-23-14-8-20(9-15-23)25(29)27-22-12-10-21(26)11-13-22/h3-17H,1-2H3,(H,27,29)/b16-5+.
What are the key properties of [4-[(4-chlorophenyl)carbamoyl]phenyl] (E)-3-(4-propan-2-ylphenyl)prop-2-enoate?
[4-[(4-chlorophenyl)carbamoyl]phenyl] (E)-3-(4-propan-2-ylphenyl)prop-2-enoate has a molecular weight of 419.91 g/mol, XLogP of 6.33, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-chlorophenyl)carbamoyl]phenyl] (E)-3-(4-propan-2-ylphenyl)prop-2-enoate is sourced from PubChem (CID 19181742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).