[4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]phenyl] 2,2-dimethylpropanoate

C20H19ClO3 — CID 6141383

IUPAC[4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]phenyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Oc1ccc(C(=O)/C=C/c2cccc(Cl)c2)cc1
InChIInChI=1S/C20H19ClO3/c1-20(2,3)19(23)24-17-10-8-15(9-11-17)18(22)12-7-14-5-4-6-16(21)13-14/h4-13H,1-3H3/b12-7+
InChIKeyUPALWHXSONULHH-KPKJPENVSA-N
MW342.82 g/mol
LogP5.19
Rot. Bonds4

About [4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]phenyl] 2,2-dimethylpropanoate

[4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]phenyl] 2,2-dimethylpropanoate (PubChem CID 6141383) has the molecular formula C20H19ClO3 and a molecular weight of 342.82 g/mol. Its IUPAC name is [4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]phenyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]phenyl] 2,2-dimethylpropanoate
PubChem CID6141383
Molecular FormulaC20H19ClO3
Molecular Weight342.82 g/mol
Exact Mass342.10
IUPAC Name[4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]phenyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Oc1ccc(C(=O)/C=C/c2cccc(Cl)c2)cc1
InChIInChI=1S/C20H19ClO3/c1-20(2,3)19(23)24-17-10-8-15(9-11-17)18(22)12-7-14-5-4-6-16(21)13-14/h4-13H,1-3H3/b12-7+
InChIKeyUPALWHXSONULHH-KPKJPENVSA-N
XLogP5.19
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.82
LogP ≤ 55.19
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

(E)-3-(3-chlorophenyl)-1-(4-chlorophenyl)prop-2-en-1-one
CID 5377001
[3-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 4-tert-butylbenzoate
CID 6267434
[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] acetate
CID 139234412
(E)-3-(3-chlorophenyl)-1-(3,4-difluorophenyl)prop-2-en-1-one
CID 8826736
(E)-3-(3-chlorophenyl)-1-(4-fluoro-3-methylphenyl)prop-2-en-1-one
CID 39373680
[3-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 4-chlorobenzoate
CID 3509938
(Z)-3-(3-methoxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 92913082
[4-[(E)-3-[2-(2,2-dimethylpropanoyloxy)-6-methoxy-3,5-dipropylphenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate
CID 18179080
3-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]benzoic acid
CID 91944332
[4-[3-(3-methoxyphenyl)prop-2-enoyl]phenyl] 4-methoxybenzoate
CID 3494985
(E)-1-(3-aminophenyl)-3-(3-chlorophenyl)prop-2-en-1-one
CID 155817920
(3,4-dichlorophenyl) (E)-3-(3-chlorophenyl)prop-2-enoate
CID 7959568

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]phenyl] 2,2-dimethylpropanoate?
The IUPAC name of [4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]phenyl] 2,2-dimethylpropanoate (CID 6141383) is [4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]phenyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]phenyl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]phenyl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)Oc1ccc(C(=O)/C=C/c2cccc(Cl)c2)cc1.
What is the InChIKey of [4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]phenyl] 2,2-dimethylpropanoate?
The InChIKey is UPALWHXSONULHH-KPKJPENVSA-N. The full InChI is InChI=1S/C20H19ClO3/c1-20(2,3)19(23)24-17-10-8-15(9-11-17)18(22)12-7-14-5-4-6-16(21)13-14/h4-13H,1-3H3/b12-7+.
What are the key properties of [4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]phenyl] 2,2-dimethylpropanoate?
[4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]phenyl] 2,2-dimethylpropanoate has a molecular weight of 342.82 g/mol, XLogP of 5.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]phenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 6141383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).