[4-[3-(4-propan-2-ylphenyl)prop-2-enoyl]phenyl] 2-chlorobenzoate

C25H21ClO3 — CID 3535190

IUPAC[4-[3-(4-propan-2-ylphenyl)prop-2-enoyl]phenyl] 2-chlorobenzoate
SMILESCC(C)c1ccc(C=CC(=O)c2ccc(OC(=O)c3ccccc3Cl)cc2)cc1
InChIInChI=1S/C25H21ClO3/c1-17(2)19-10-7-18(8-11-19)9-16-24(27)20-12-14-21(15-13-20)29-25(28)22-5-3-4-6-23(22)26/h3-17H,1-2H3
InChIKeyRUOOAGIPVNDVIQ-UHFFFAOYSA-N
MW404.89 g/mol
LogP6.58
Rot. Bonds6

About [4-[3-(4-propan-2-ylphenyl)prop-2-enoyl]phenyl] 2-chlorobenzoate

[4-[3-(4-propan-2-ylphenyl)prop-2-enoyl]phenyl] 2-chlorobenzoate (PubChem CID 3535190) has the molecular formula C25H21ClO3 and a molecular weight of 404.89 g/mol. Its IUPAC name is [4-[3-(4-propan-2-ylphenyl)prop-2-enoyl]phenyl] 2-chlorobenzoate.

Molecular Properties

Compound Name[4-[3-(4-propan-2-ylphenyl)prop-2-enoyl]phenyl] 2-chlorobenzoate
PubChem CID3535190
Molecular FormulaC25H21ClO3
Molecular Weight404.89 g/mol
Exact Mass404.12
IUPAC Name[4-[3-(4-propan-2-ylphenyl)prop-2-enoyl]phenyl] 2-chlorobenzoate
SMILESCC(C)c1ccc(C=CC(=O)c2ccc(OC(=O)c3ccccc3Cl)cc2)cc1
InChIInChI=1S/C25H21ClO3/c1-17(2)19-10-7-18(8-11-19)9-16-24(27)20-12-14-21(15-13-20)29-25(28)22-5-3-4-6-23(22)26/h3-17H,1-2H3
InChIKeyRUOOAGIPVNDVIQ-UHFFFAOYSA-N
XLogP6.58
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.89
LogP ≤ 56.58
H-Bond Donors ≤ 50
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

[4-[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]phenyl] 2-chlorobenzoate
CID 6124116
[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl] 2-bromobenzoate
CID 6124619
[4-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 2-methylbenzoate
CID 5089286
(Z)-1-naphthalen-2-yl-3-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 92908632
[3-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] 2-chlorobenzoate
CID 3475922
(E)-1-(4-hydroxyphenyl)-3-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 6144622
[3-(3-oxo-3-phenylprop-1-enyl)phenyl] 2-chlorobenzoate
CID 5088603
(E)-3-(4-ethylphenyl)-1-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 19557392
(4-acetylphenyl) (E)-3-(4-propan-2-ylphenyl)prop-2-enoate
CID 19181737
(E)-3-(4-tert-butylphenyl)-1-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 19557389
[4-[3-(4-methylphenyl)prop-2-enoyl]phenyl] 4-methylbenzoate
CID 5088278
(E)-1-(4-tert-butylphenyl)-3-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 39440500

Frequently Asked Questions

What is the IUPAC name of [4-[3-(4-propan-2-ylphenyl)prop-2-enoyl]phenyl] 2-chlorobenzoate?
The IUPAC name of [4-[3-(4-propan-2-ylphenyl)prop-2-enoyl]phenyl] 2-chlorobenzoate (CID 3535190) is [4-[3-(4-propan-2-ylphenyl)prop-2-enoyl]phenyl] 2-chlorobenzoate.
What is the SMILES notation for [4-[3-(4-propan-2-ylphenyl)prop-2-enoyl]phenyl] 2-chlorobenzoate?
The canonical SMILES for [4-[3-(4-propan-2-ylphenyl)prop-2-enoyl]phenyl] 2-chlorobenzoate is CC(C)c1ccc(C=CC(=O)c2ccc(OC(=O)c3ccccc3Cl)cc2)cc1.
What is the InChIKey of [4-[3-(4-propan-2-ylphenyl)prop-2-enoyl]phenyl] 2-chlorobenzoate?
The InChIKey is RUOOAGIPVNDVIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClO3/c1-17(2)19-10-7-18(8-11-19)9-16-24(27)20-12-14-21(15-13-20)29-25(28)22-5-3-4-6-23(22)26/h3-17H,1-2H3.
What are the key properties of [4-[3-(4-propan-2-ylphenyl)prop-2-enoyl]phenyl] 2-chlorobenzoate?
[4-[3-(4-propan-2-ylphenyl)prop-2-enoyl]phenyl] 2-chlorobenzoate has a molecular weight of 404.89 g/mol, XLogP of 6.58, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(4-propan-2-ylphenyl)prop-2-enoyl]phenyl] 2-chlorobenzoate is sourced from PubChem (CID 3535190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).