acetyl acetate;ethyl 2-[acetyloxy-(3-chloro-4-methylphenyl)methyl]prop-2-enoate;ethyl 2-[(3-chloro-4-methylphenyl)-hydroxymethyl]prop-2-enoate

C32H38Cl2O10 — CID 158150253

IUPACacetyl acetate;ethyl 2-[acetyloxy-(3-chloro-4-methylphenyl)methyl]prop-2-enoate;ethyl 2-[(3-chloro-4-methylphenyl)-hydroxymethyl]prop-2-enoate
SMILESC=C(C(=O)OCC)C(O)c1ccc(C)c(Cl)c1.C=C(C(=O)OCC)C(OC(C)=O)c1ccc(C)c(Cl)c1.CC(=O)OC(C)=O
InChIInChI=1S/C15H17ClO4.C13H15ClO3.C4H6O3/c1-5-19-15(18)10(3)14(20-11(4)17)12-7-6-9(2)13(16)8-12;1-4-17-13(16)9(3)12(15)10-6-5-8(2)11(14)7-10;1-3(5)7-4(2)6/h6-8,14H,3,5H2,1-2,4H3;5-7,12,15H,3-4H2,1-2H3;1-2H3
InChIKeyFVACEJGJWXRPKS-UHFFFAOYSA-N
MW653.55 g/mol
LogP6.27
Rot. Bonds9

About acetyl acetate;ethyl 2-[acetyloxy-(3-chloro-4-methylphenyl)methyl]prop-2-enoate;ethyl 2-[(3-chloro-4-methylphenyl)-hydroxymethyl]prop-2-enoate

acetyl acetate;ethyl 2-[acetyloxy-(3-chloro-4-methylphenyl)methyl]prop-2-enoate;ethyl 2-[(3-chloro-4-methylphenyl)-hydroxymethyl]prop-2-enoate (PubChem CID 158150253) has the molecular formula C32H38Cl2O10 and a molecular weight of 653.55 g/mol. Its IUPAC name is acetyl acetate;ethyl 2-[acetyloxy-(3-chloro-4-methylphenyl)methyl]prop-2-enoate;ethyl 2-[(3-chloro-4-methylphenyl)-hydroxymethyl]prop-2-enoate.

Molecular Properties

Compound Nameacetyl acetate;ethyl 2-[acetyloxy-(3-chloro-4-methylphenyl)methyl]prop-2-enoate;ethyl 2-[(3-chloro-4-methylphenyl)-hydroxymethyl]prop-2-enoate
PubChem CID158150253
Molecular FormulaC32H38Cl2O10
Molecular Weight653.55 g/mol
Exact Mass652.18
IUPAC Nameacetyl acetate;ethyl 2-[acetyloxy-(3-chloro-4-methylphenyl)methyl]prop-2-enoate;ethyl 2-[(3-chloro-4-methylphenyl)-hydroxymethyl]prop-2-enoate
SMILESC=C(C(=O)OCC)C(O)c1ccc(C)c(Cl)c1.C=C(C(=O)OCC)C(OC(C)=O)c1ccc(C)c(Cl)c1.CC(=O)OC(C)=O
InChIInChI=1S/C15H17ClO4.C13H15ClO3.C4H6O3/c1-5-19-15(18)10(3)14(20-11(4)17)12-7-6-9(2)13(16)8-12;1-4-17-13(16)9(3)12(15)10-6-5-8(2)11(14)7-10;1-3(5)7-4(2)6/h6-8,14H,3,5H2,1-2,4H3;5-7,12,15H,3-4H2,1-2H3;1-2H3
InChIKeyFVACEJGJWXRPKS-UHFFFAOYSA-N
XLogP6.27
TPSA142.50 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.55
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[acetyloxy-(3-chloro-4-methoxyphenyl)methyl]prop-2-enoate
CID 131974450
ethyl 2-[acetyloxy-(3-methylphenyl)methyl]prop-2-enoate
CID 102172343
ethyl 2-[hydroxy-(4-methylsulfanylphenyl)methyl]prop-2-enoate
CID 43186439
ethyl 2-[(3,5-dichlorophenyl)-hydroxymethyl]prop-2-enoate
CID 118722954
ethyl 2-[hydroxy-[4-(trifluoromethylsulfanyl)phenyl]methyl]prop-2-enoate
CID 43102372
ethyl 2-[hydroxy-(4-methoxyphenyl)methyl]prop-2-enoate
CID 11447702
ethyl 2-[acetyloxy-(2-bromophenyl)methyl]prop-2-enoate
CID 23649686
ethyl 2-[hydroxy-(2,4,5-trimethylphenyl)methyl]prop-2-enoate
CID 43186393
ethyl 2-[acetyloxy(5H-1,3-thiazol-5-id-2-yl)methyl]prop-2-enoate;rhenium
CID 154681884
ethyl 2-(3-chloro-4-methylphenyl)-2-oxoacetate
CID 24722247
2-(3-chloro-4-methylphenyl)-2-methoxyacetic acid
CID 106819374
ethyl 2-(4-chloro-3-fluorophenyl)-2-hydroxyacetate
CID 62215366

Frequently Asked Questions

What is the IUPAC name of acetyl acetate;ethyl 2-[acetyloxy-(3-chloro-4-methylphenyl)methyl]prop-2-enoate;ethyl 2-[(3-chloro-4-methylphenyl)-hydroxymethyl]prop-2-enoate?
The IUPAC name of acetyl acetate;ethyl 2-[acetyloxy-(3-chloro-4-methylphenyl)methyl]prop-2-enoate;ethyl 2-[(3-chloro-4-methylphenyl)-hydroxymethyl]prop-2-enoate (CID 158150253) is acetyl acetate;ethyl 2-[acetyloxy-(3-chloro-4-methylphenyl)methyl]prop-2-enoate;ethyl 2-[(3-chloro-4-methylphenyl)-hydroxymethyl]prop-2-enoate.
What is the SMILES notation for acetyl acetate;ethyl 2-[acetyloxy-(3-chloro-4-methylphenyl)methyl]prop-2-enoate;ethyl 2-[(3-chloro-4-methylphenyl)-hydroxymethyl]prop-2-enoate?
The canonical SMILES for acetyl acetate;ethyl 2-[acetyloxy-(3-chloro-4-methylphenyl)methyl]prop-2-enoate;ethyl 2-[(3-chloro-4-methylphenyl)-hydroxymethyl]prop-2-enoate is C=C(C(=O)OCC)C(O)c1ccc(C)c(Cl)c1.C=C(C(=O)OCC)C(OC(C)=O)c1ccc(C)c(Cl)c1.CC(=O)OC(C)=O.
What is the InChIKey of acetyl acetate;ethyl 2-[acetyloxy-(3-chloro-4-methylphenyl)methyl]prop-2-enoate;ethyl 2-[(3-chloro-4-methylphenyl)-hydroxymethyl]prop-2-enoate?
The InChIKey is FVACEJGJWXRPKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClO4.C13H15ClO3.C4H6O3/c1-5-19-15(18)10(3)14(20-11(4)17)12-7-6-9(2)13(16)8-12;1-4-17-13(16)9(3)12(15)10-6-5-8(2)11(14)7-10;1-3(5)7-4(2)6/h6-8,14H,3,5H2,1-2,4H3;5-7,12,15H,3-4H2,1-2H3;1-2H3.
What are the key properties of acetyl acetate;ethyl 2-[acetyloxy-(3-chloro-4-methylphenyl)methyl]prop-2-enoate;ethyl 2-[(3-chloro-4-methylphenyl)-hydroxymethyl]prop-2-enoate?
acetyl acetate;ethyl 2-[acetyloxy-(3-chloro-4-methylphenyl)methyl]prop-2-enoate;ethyl 2-[(3-chloro-4-methylphenyl)-hydroxymethyl]prop-2-enoate has a molecular weight of 653.55 g/mol, XLogP of 6.27, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl acetate;ethyl 2-[acetyloxy-(3-chloro-4-methylphenyl)methyl]prop-2-enoate;ethyl 2-[(3-chloro-4-methylphenyl)-hydroxymethyl]prop-2-enoate is sourced from PubChem (CID 158150253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).