methyl (E)-4-(3-chloro-2,4,6-trimethylphenyl)-4-oxobut-2-enoate

C14H15ClO3 — CID 82551005

IUPACmethyl (E)-4-(3-chloro-2,4,6-trimethylphenyl)-4-oxobut-2-enoate
SMILESCOC(=O)/C=C/C(=O)c1c(C)cc(C)c(Cl)c1C
InChIInChI=1S/C14H15ClO3/c1-8-7-9(2)14(15)10(3)13(8)11(16)5-6-12(17)18-4/h5-7H,1-4H3/b6-5+
InChIKeyRBNXFCACOTVXDM-AATRIKPKSA-N
MW266.72 g/mol
LogP3.18
Rot. Bonds3

About methyl (E)-4-(3-chloro-2,4,6-trimethylphenyl)-4-oxobut-2-enoate

methyl (E)-4-(3-chloro-2,4,6-trimethylphenyl)-4-oxobut-2-enoate (PubChem CID 82551005) has the molecular formula C14H15ClO3 and a molecular weight of 266.72 g/mol. Its IUPAC name is methyl (E)-4-(3-chloro-2,4,6-trimethylphenyl)-4-oxobut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-(3-chloro-2,4,6-trimethylphenyl)-4-oxobut-2-enoate
PubChem CID82551005
Molecular FormulaC14H15ClO3
Molecular Weight266.72 g/mol
Exact Mass266.07
IUPAC Namemethyl (E)-4-(3-chloro-2,4,6-trimethylphenyl)-4-oxobut-2-enoate
SMILESCOC(=O)/C=C/C(=O)c1c(C)cc(C)c(Cl)c1C
InChIInChI=1S/C14H15ClO3/c1-8-7-9(2)14(15)10(3)13(8)11(16)5-6-12(17)18-4/h5-7H,1-4H3/b6-5+
InChIKeyRBNXFCACOTVXDM-AATRIKPKSA-N
XLogP3.18
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.72
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-4-(3-chloro-2,4-dimethyl-6-propan-2-yloxyphenyl)-4-oxobut-2-enoate
CID 82553184
(E)-4-(2-methoxy-3,4,6-trimethylphenyl)-4-oxobut-2-enoic acid
CID 116919495
methyl (E)-4-(2,5-dimethylphenyl)-4-oxobut-2-enoate
CID 82550916
3-chloro-6-methoxy-N',2,4-trimethylbenzohydrazide
CID 116846890
CID 160615105
CID 160615105
2-(3-chloro-6-methoxy-2,4-dimethylphenyl)-2-oxoacetamide
CID 116924450
methyl 3-(3,4,5-trichlorophenyl)prop-2-enoate
CID 169478850
methyl (E)-4-(2-hydroxy-5-methylphenyl)-4-oxobut-2-enoate
CID 82550154
methyl 3-(4-chloro-3,5-difluorophenyl)prop-2-enoate
CID 169478853
2-(3-chloro-6-methoxy-2,4-dimethylphenyl)prop-2-enoic acid
CID 82292853
methyl (Z)-4-[4-[[(Z)-4-methoxy-4-oxobut-2-enoyl]amino]-2,3-dimethylanilino]-4-oxobut-2-enoate
CID 134489407
1-(3-chloro-4-methoxy-2,6-dimethylphenyl)-2-(methylamino)ethanone
CID 84702868

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-(3-chloro-2,4,6-trimethylphenyl)-4-oxobut-2-enoate?
The IUPAC name of methyl (E)-4-(3-chloro-2,4,6-trimethylphenyl)-4-oxobut-2-enoate (CID 82551005) is methyl (E)-4-(3-chloro-2,4,6-trimethylphenyl)-4-oxobut-2-enoate.
What is the SMILES notation for methyl (E)-4-(3-chloro-2,4,6-trimethylphenyl)-4-oxobut-2-enoate?
The canonical SMILES for methyl (E)-4-(3-chloro-2,4,6-trimethylphenyl)-4-oxobut-2-enoate is COC(=O)/C=C/C(=O)c1c(C)cc(C)c(Cl)c1C.
What is the InChIKey of methyl (E)-4-(3-chloro-2,4,6-trimethylphenyl)-4-oxobut-2-enoate?
The InChIKey is RBNXFCACOTVXDM-AATRIKPKSA-N. The full InChI is InChI=1S/C14H15ClO3/c1-8-7-9(2)14(15)10(3)13(8)11(16)5-6-12(17)18-4/h5-7H,1-4H3/b6-5+.
What are the key properties of methyl (E)-4-(3-chloro-2,4,6-trimethylphenyl)-4-oxobut-2-enoate?
methyl (E)-4-(3-chloro-2,4,6-trimethylphenyl)-4-oxobut-2-enoate has a molecular weight of 266.72 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-(3-chloro-2,4,6-trimethylphenyl)-4-oxobut-2-enoate is sourced from PubChem (CID 82551005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).