methyl 4-(3-chloro-5-formylphenyl)but-3-enoate

C12H11ClO3 — CID 170500784

IUPACmethyl 4-(3-chloro-5-formylphenyl)but-3-enoate
SMILESCOC(=O)CC=Cc1cc(Cl)cc(C=O)c1
InChIInChI=1S/C12H11ClO3/c1-16-12(15)4-2-3-9-5-10(8-14)7-11(13)6-9/h2-3,5-8H,4H2,1H3
InChIKeyPDOGQGLJDMNHCA-UHFFFAOYSA-N
MW238.67 g/mol
LogP2.73
Rot. Bonds4

About methyl 4-(3-chloro-5-formylphenyl)but-3-enoate

methyl 4-(3-chloro-5-formylphenyl)but-3-enoate (PubChem CID 170500784) has the molecular formula C12H11ClO3 and a molecular weight of 238.67 g/mol. Its IUPAC name is methyl 4-(3-chloro-5-formylphenyl)but-3-enoate.

Molecular Properties

Compound Namemethyl 4-(3-chloro-5-formylphenyl)but-3-enoate
PubChem CID170500784
Molecular FormulaC12H11ClO3
Molecular Weight238.67 g/mol
Exact Mass238.04
IUPAC Namemethyl 4-(3-chloro-5-formylphenyl)but-3-enoate
SMILESCOC(=O)CC=Cc1cc(Cl)cc(C=O)c1
InChIInChI=1S/C12H11ClO3/c1-16-12(15)4-2-3-9-5-10(8-14)7-11(13)6-9/h2-3,5-8H,4H2,1H3
InChIKeyPDOGQGLJDMNHCA-UHFFFAOYSA-N
XLogP2.73
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.67
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(3-amino-5-chlorophenyl)but-3-enoate
CID 170500565
methyl 4-(3,4,5-trichlorophenyl)but-3-enoate
CID 170500693
tert-butyl N-[3-(3-chloro-5-formylphenyl)prop-2-enyl]carbamate
CID 169467394
ethyl 4-(3-chloro-5-hydroxyphenyl)but-3-enoate
CID 170795714
methyl 4-(3-fluoro-5-hydroxyphenyl)but-3-enoate
CID 170500473
methyl 4-(3-fluoro-5-methylphenyl)but-3-enoate
CID 170500418
methyl 4-(5-formyl-2-methylphenyl)but-3-enoate
CID 170500810
methyl 4-(2,5-dichloro-4-hydroxyphenyl)but-3-enoate
CID 170500825
methyl 4-phenylbut-3-enoate;molecular nitrogen
CID 175524038
methyl 4-(2-methylpyrimidin-5-yl)but-3-enoate
CID 170500325
methyl 4-(5-hydroxy-6-oxo-1H-pyridin-3-yl)but-3-enoate
CID 170500633
methyl 4-(4-chloro-2-methoxyphenyl)but-3-enoate
CID 170500761

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-chloro-5-formylphenyl)but-3-enoate?
The IUPAC name of methyl 4-(3-chloro-5-formylphenyl)but-3-enoate (CID 170500784) is methyl 4-(3-chloro-5-formylphenyl)but-3-enoate.
What is the SMILES notation for methyl 4-(3-chloro-5-formylphenyl)but-3-enoate?
The canonical SMILES for methyl 4-(3-chloro-5-formylphenyl)but-3-enoate is COC(=O)CC=Cc1cc(Cl)cc(C=O)c1.
What is the InChIKey of methyl 4-(3-chloro-5-formylphenyl)but-3-enoate?
The InChIKey is PDOGQGLJDMNHCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClO3/c1-16-12(15)4-2-3-9-5-10(8-14)7-11(13)6-9/h2-3,5-8H,4H2,1H3.
What are the key properties of methyl 4-(3-chloro-5-formylphenyl)but-3-enoate?
methyl 4-(3-chloro-5-formylphenyl)but-3-enoate has a molecular weight of 238.67 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-chloro-5-formylphenyl)but-3-enoate is sourced from PubChem (CID 170500784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).