ethyl (E)-4-(4-chloro-3-methoxyphenyl)-4-methylpent-2-enoate

C15H19ClO3 — CID 86599925

IUPACethyl (E)-4-(4-chloro-3-methoxyphenyl)-4-methylpent-2-enoate
SMILESCCOC(=O)/C=C/C(C)(C)c1ccc(Cl)c(OC)c1
InChIInChI=1S/C15H19ClO3/c1-5-19-14(17)8-9-15(2,3)11-6-7-12(16)13(10-11)18-4/h6-10H,5H2,1-4H3/b9-8+
InChIKeyFHBWTAOKFOBSSS-CMDGGOBGSA-N
MW282.77 g/mol
LogP3.75
Rot. Bonds5

About ethyl (E)-4-(4-chloro-3-methoxyphenyl)-4-methylpent-2-enoate

ethyl (E)-4-(4-chloro-3-methoxyphenyl)-4-methylpent-2-enoate (PubChem CID 86599925) has the molecular formula C15H19ClO3 and a molecular weight of 282.77 g/mol. Its IUPAC name is ethyl (E)-4-(4-chloro-3-methoxyphenyl)-4-methylpent-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-(4-chloro-3-methoxyphenyl)-4-methylpent-2-enoate
PubChem CID86599925
Molecular FormulaC15H19ClO3
Molecular Weight282.77 g/mol
Exact Mass282.10
IUPAC Nameethyl (E)-4-(4-chloro-3-methoxyphenyl)-4-methylpent-2-enoate
SMILESCCOC(=O)/C=C/C(C)(C)c1ccc(Cl)c(OC)c1
InChIInChI=1S/C15H19ClO3/c1-5-19-14(17)8-9-15(2,3)11-6-7-12(16)13(10-11)18-4/h6-10H,5H2,1-4H3/b9-8+
InChIKeyFHBWTAOKFOBSSS-CMDGGOBGSA-N
XLogP3.75
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.77
LogP ≤ 53.75
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

ethyl (E)-4-(4-chloro-3-methoxyanilino)but-2-enoate
CID 107621547
1-bromo-3-(4-chloro-3-methoxyphenyl)-3-methylbutan-2-one
CID 88578697
ethyl (Z)-3-[2,6-dimethoxy-4-(2-methylbutan-2-yl)phenyl]prop-2-enoate
CID 59859875
ethyl (E)-3-(4-chloro-2-methoxyphenyl)prop-2-enoate
CID 23510344
2-(4-chloro-3-methoxyphenyl)hex-5-en-2-ol
CID 104656196
2-(4-chloro-3-methoxyphenyl)-2,2-difluoroacetic acid
CID 79712096
ethyl (E)-3-(2,4,5-trichlorophenoxy)prop-2-enoate
CID 5383982
ethyl (E)-3-(3,5-dichloro-4-methoxyphenyl)prop-2-enoate
CID 67390103
3-(4-chloro-3-methoxyphenyl)-3,3-difluoropropanal
CID 142387180
ethyl 5-methoxy-5-(4-methoxyphenyl)-4,4-dimethylpent-2-enoate
CID 68621070
4-(4-chloro-3-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanal
CID 174466804
ethyl (3R)-3-amino-3-(4-chloro-3-methoxyphenyl)propanoate
CID 171211149

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-(4-chloro-3-methoxyphenyl)-4-methylpent-2-enoate?
The IUPAC name of ethyl (E)-4-(4-chloro-3-methoxyphenyl)-4-methylpent-2-enoate (CID 86599925) is ethyl (E)-4-(4-chloro-3-methoxyphenyl)-4-methylpent-2-enoate.
What is the SMILES notation for ethyl (E)-4-(4-chloro-3-methoxyphenyl)-4-methylpent-2-enoate?
The canonical SMILES for ethyl (E)-4-(4-chloro-3-methoxyphenyl)-4-methylpent-2-enoate is CCOC(=O)/C=C/C(C)(C)c1ccc(Cl)c(OC)c1.
What is the InChIKey of ethyl (E)-4-(4-chloro-3-methoxyphenyl)-4-methylpent-2-enoate?
The InChIKey is FHBWTAOKFOBSSS-CMDGGOBGSA-N. The full InChI is InChI=1S/C15H19ClO3/c1-5-19-14(17)8-9-15(2,3)11-6-7-12(16)13(10-11)18-4/h6-10H,5H2,1-4H3/b9-8+.
What are the key properties of ethyl (E)-4-(4-chloro-3-methoxyphenyl)-4-methylpent-2-enoate?
ethyl (E)-4-(4-chloro-3-methoxyphenyl)-4-methylpent-2-enoate has a molecular weight of 282.77 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-(4-chloro-3-methoxyphenyl)-4-methylpent-2-enoate is sourced from PubChem (CID 86599925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).