methyl (E)-4-(3-chloro-2,4-dimethyl-6-propan-2-yloxyphenyl)-4-oxobut-2-enoate

C16H19ClO4 — CID 82553184

IUPACmethyl (E)-4-(3-chloro-2,4-dimethyl-6-propan-2-yloxyphenyl)-4-oxobut-2-enoate
SMILESCOC(=O)/C=C/C(=O)c1c(OC(C)C)cc(C)c(Cl)c1C
InChIInChI=1S/C16H19ClO4/c1-9(2)21-13-8-10(3)16(17)11(4)15(13)12(18)6-7-14(19)20-5/h6-9H,1-5H3/b7-6+
InChIKeyYGRRBQQUCHHGEQ-VOTSOKGWSA-N
MW310.78 g/mol
LogP3.66
Rot. Bonds5

About methyl (E)-4-(3-chloro-2,4-dimethyl-6-propan-2-yloxyphenyl)-4-oxobut-2-enoate

methyl (E)-4-(3-chloro-2,4-dimethyl-6-propan-2-yloxyphenyl)-4-oxobut-2-enoate (PubChem CID 82553184) has the molecular formula C16H19ClO4 and a molecular weight of 310.78 g/mol. Its IUPAC name is methyl (E)-4-(3-chloro-2,4-dimethyl-6-propan-2-yloxyphenyl)-4-oxobut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-(3-chloro-2,4-dimethyl-6-propan-2-yloxyphenyl)-4-oxobut-2-enoate
PubChem CID82553184
Molecular FormulaC16H19ClO4
Molecular Weight310.78 g/mol
Exact Mass310.10
IUPAC Namemethyl (E)-4-(3-chloro-2,4-dimethyl-6-propan-2-yloxyphenyl)-4-oxobut-2-enoate
SMILESCOC(=O)/C=C/C(=O)c1c(OC(C)C)cc(C)c(Cl)c1C
InChIInChI=1S/C16H19ClO4/c1-9(2)21-13-8-10(3)16(17)11(4)15(13)12(18)6-7-14(19)20-5/h6-9H,1-5H3/b7-6+
InChIKeyYGRRBQQUCHHGEQ-VOTSOKGWSA-N
XLogP3.66
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.78
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-4-(3-chloro-2,4,6-trimethylphenyl)-4-oxobut-2-enoate
CID 82551005
1-(3-chloro-2,4-dimethyl-6-propan-2-yloxyphenyl)ethanone
CID 82053386
(4-aminophenyl)-(3-chloro-2,4-dimethyl-6-propan-2-yloxyphenyl)methanone
CID 82265287
1-(3-chloro-2,4-dimethyl-6-propan-2-yloxyphenyl)-2-propan-2-ylsulfanylethanone
CID 82053390
(3-chloro-2,4-dimethyl-6-propan-2-yloxyphenyl)-cyclohexylmethanone
CID 82553178
ethyl 2-(3-chloro-2,4-dimethyl-6-propan-2-yloxyphenyl)acetate
CID 82553188
methyl (E)-4-[2,5-dimethyl-4-(2-methylpropoxy)phenyl]-4-oxobut-2-enoate
CID 82552259
methyl (E)-4-(2-hydroxy-5-propan-2-yloxyphenyl)-4-oxobut-2-enoate
CID 82553044
2-(3-chloro-6-methoxy-2,4-dimethylphenyl)-2-oxoacetamide
CID 116924450
3-chloro-6-methoxy-N',2,4-trimethylbenzohydrazide
CID 116846890
2-chloro-1-(2,3,6-trimethyl-4-propan-2-yloxyphenyl)ethanone
CID 82266293
2-amino-N-(3-chloro-6-methoxy-2,4-dimethylphenyl)propanamide
CID 115152223

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-(3-chloro-2,4-dimethyl-6-propan-2-yloxyphenyl)-4-oxobut-2-enoate?
The IUPAC name of methyl (E)-4-(3-chloro-2,4-dimethyl-6-propan-2-yloxyphenyl)-4-oxobut-2-enoate (CID 82553184) is methyl (E)-4-(3-chloro-2,4-dimethyl-6-propan-2-yloxyphenyl)-4-oxobut-2-enoate.
What is the SMILES notation for methyl (E)-4-(3-chloro-2,4-dimethyl-6-propan-2-yloxyphenyl)-4-oxobut-2-enoate?
The canonical SMILES for methyl (E)-4-(3-chloro-2,4-dimethyl-6-propan-2-yloxyphenyl)-4-oxobut-2-enoate is COC(=O)/C=C/C(=O)c1c(OC(C)C)cc(C)c(Cl)c1C.
What is the InChIKey of methyl (E)-4-(3-chloro-2,4-dimethyl-6-propan-2-yloxyphenyl)-4-oxobut-2-enoate?
The InChIKey is YGRRBQQUCHHGEQ-VOTSOKGWSA-N. The full InChI is InChI=1S/C16H19ClO4/c1-9(2)21-13-8-10(3)16(17)11(4)15(13)12(18)6-7-14(19)20-5/h6-9H,1-5H3/b7-6+.
What are the key properties of methyl (E)-4-(3-chloro-2,4-dimethyl-6-propan-2-yloxyphenyl)-4-oxobut-2-enoate?
methyl (E)-4-(3-chloro-2,4-dimethyl-6-propan-2-yloxyphenyl)-4-oxobut-2-enoate has a molecular weight of 310.78 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-(3-chloro-2,4-dimethyl-6-propan-2-yloxyphenyl)-4-oxobut-2-enoate is sourced from PubChem (CID 82553184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).