[2-chloro-4-[4-(2-oxobut-3-enyl)benzoyl]phenyl] acetate;1-(4-methylphenyl)but-3-en-2-one

C30H27ClO5 — CID 158770939

IUPAC[2-chloro-4-[4-(2-oxobut-3-enyl)benzoyl]phenyl] acetate;1-(4-methylphenyl)but-3-en-2-one
SMILESC=CC(=O)Cc1ccc(C(=O)c2ccc(OC(C)=O)c(Cl)c2)cc1.C=CC(=O)Cc1ccc(C)cc1
InChIInChI=1S/C19H15ClO4.C11H12O/c1-3-16(22)10-13-4-6-14(7-5-13)19(23)15-8-9-18(17(20)11-15)24-12(2)21;1-3-11(12)8-10-6-4-9(2)5-7-10/h3-9,11H,1,10H2,2H3;3-7H,1,8H2,2H3
InChIKeyIPVWZVHXRVUOAN-UHFFFAOYSA-N
MW502.99 g/mol
LogP6.09
Rot. Bonds9

About [2-chloro-4-[4-(2-oxobut-3-enyl)benzoyl]phenyl] acetate;1-(4-methylphenyl)but-3-en-2-one

[2-chloro-4-[4-(2-oxobut-3-enyl)benzoyl]phenyl] acetate;1-(4-methylphenyl)but-3-en-2-one (PubChem CID 158770939) has the molecular formula C30H27ClO5 and a molecular weight of 502.99 g/mol. Its IUPAC name is [2-chloro-4-[4-(2-oxobut-3-enyl)benzoyl]phenyl] acetate;1-(4-methylphenyl)but-3-en-2-one.

Molecular Properties

Compound Name[2-chloro-4-[4-(2-oxobut-3-enyl)benzoyl]phenyl] acetate;1-(4-methylphenyl)but-3-en-2-one
PubChem CID158770939
Molecular FormulaC30H27ClO5
Molecular Weight502.99 g/mol
Exact Mass502.15
IUPAC Name[2-chloro-4-[4-(2-oxobut-3-enyl)benzoyl]phenyl] acetate;1-(4-methylphenyl)but-3-en-2-one
SMILESC=CC(=O)Cc1ccc(C(=O)c2ccc(OC(C)=O)c(Cl)c2)cc1.C=CC(=O)Cc1ccc(C)cc1
InChIInChI=1S/C19H15ClO4.C11H12O/c1-3-16(22)10-13-4-6-14(7-5-13)19(23)15-8-9-18(17(20)11-15)24-12(2)21;1-3-11(12)8-10-6-4-9(2)5-7-10/h3-9,11H,1,10H2,2H3;3-7H,1,8H2,2H3
InChIKeyIPVWZVHXRVUOAN-UHFFFAOYSA-N
XLogP6.09
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.99
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(3,4-dichlorobenzoyl)phenyl] acetate
CID 24723041
[4-(aminomethyl)-2-chlorophenyl] acetate
CID 174881739
(2-chloro-4-prop-2-enoylphenyl) benzoate
CID 58732628
(3,4-dichlorophenyl)-(2-methoxy-5-methylphenyl)methanone
CID 43625949
(4-bromo-2-chlorophenyl) 4-methylbenzoate
CID 833480
[4-[(2-chloro-5-methylphenyl)methyl]phenyl] acetate
CID 123825546
(4-methylphenyl) 2-(4-acetyloxyphenyl)acetate
CID 167274281
[3,6,7,10,11-pentakis[[2-methyl-4-(2-oxobut-3-enyl)benzoyl]oxy]triphenylen-2-yl] 2-methyl-4-(2-oxobut-3-enyl)benzoate
CID 121297884
[4-(chloromethyl)phenyl]-(4-methylphenyl)methanone
CID 22000974
[2-chloro-4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl] acetate
CID 46191172
[4-[(1S)-1-acetyloxyprop-2-enyl]-2-chlorophenyl] acetate
CID 46884765
(3-methylphenyl)-[4-[(4-methylphenyl)methyl]phenyl]methanone
CID 54157138

Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-[4-(2-oxobut-3-enyl)benzoyl]phenyl] acetate;1-(4-methylphenyl)but-3-en-2-one?
The IUPAC name of [2-chloro-4-[4-(2-oxobut-3-enyl)benzoyl]phenyl] acetate;1-(4-methylphenyl)but-3-en-2-one (CID 158770939) is [2-chloro-4-[4-(2-oxobut-3-enyl)benzoyl]phenyl] acetate;1-(4-methylphenyl)but-3-en-2-one.
What is the SMILES notation for [2-chloro-4-[4-(2-oxobut-3-enyl)benzoyl]phenyl] acetate;1-(4-methylphenyl)but-3-en-2-one?
The canonical SMILES for [2-chloro-4-[4-(2-oxobut-3-enyl)benzoyl]phenyl] acetate;1-(4-methylphenyl)but-3-en-2-one is C=CC(=O)Cc1ccc(C(=O)c2ccc(OC(C)=O)c(Cl)c2)cc1.C=CC(=O)Cc1ccc(C)cc1.
What is the InChIKey of [2-chloro-4-[4-(2-oxobut-3-enyl)benzoyl]phenyl] acetate;1-(4-methylphenyl)but-3-en-2-one?
The InChIKey is IPVWZVHXRVUOAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClO4.C11H12O/c1-3-16(22)10-13-4-6-14(7-5-13)19(23)15-8-9-18(17(20)11-15)24-12(2)21;1-3-11(12)8-10-6-4-9(2)5-7-10/h3-9,11H,1,10H2,2H3;3-7H,1,8H2,2H3.
What are the key properties of [2-chloro-4-[4-(2-oxobut-3-enyl)benzoyl]phenyl] acetate;1-(4-methylphenyl)but-3-en-2-one?
[2-chloro-4-[4-(2-oxobut-3-enyl)benzoyl]phenyl] acetate;1-(4-methylphenyl)but-3-en-2-one has a molecular weight of 502.99 g/mol, XLogP of 6.09, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-[4-(2-oxobut-3-enyl)benzoyl]phenyl] acetate;1-(4-methylphenyl)but-3-en-2-one is sourced from PubChem (CID 158770939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).