ethyl 3-(4-chloro-3-formylphenyl)prop-2-enoate

C12H11ClO3 — CID 169480260

IUPACethyl 3-(4-chloro-3-formylphenyl)prop-2-enoate
SMILESCCOC(=O)C=Cc1ccc(Cl)c(C=O)c1
InChIInChI=1S/C12H11ClO3/c1-2-16-12(15)6-4-9-3-5-11(13)10(7-9)8-14/h3-8H,2H2,1H3
InChIKeyNATAHHASYSMJGB-UHFFFAOYSA-N
MW238.67 g/mol
LogP2.73
Rot. Bonds4

About ethyl 3-(4-chloro-3-formylphenyl)prop-2-enoate

ethyl 3-(4-chloro-3-formylphenyl)prop-2-enoate (PubChem CID 169480260) has the molecular formula C12H11ClO3 and a molecular weight of 238.67 g/mol. Its IUPAC name is ethyl 3-(4-chloro-3-formylphenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-(4-chloro-3-formylphenyl)prop-2-enoate
PubChem CID169480260
Molecular FormulaC12H11ClO3
Molecular Weight238.67 g/mol
Exact Mass238.04
IUPAC Nameethyl 3-(4-chloro-3-formylphenyl)prop-2-enoate
SMILESCCOC(=O)C=Cc1ccc(Cl)c(C=O)c1
InChIInChI=1S/C12H11ClO3/c1-2-16-12(15)6-4-9-3-5-11(13)10(7-9)8-14/h3-8H,2H2,1H3
InChIKeyNATAHHASYSMJGB-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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-3-(3-formyl-4-hydroxyphenyl)prop-2-enoate
CID 10775274
ethyl (E)-3-(3-formylphenyl)prop-2-enoate
CID 11310219
ethyl 3-[3-amino-4-(3-ethoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate
CID 2749811
ethyl 3-(3,4-diaminophenyl)prop-2-enoate
CID 169480115
propyl (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 19177097
ethyl 3-[4-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-2-enoate
CID 67067542
ethyl 3-(3-hydroxy-4-methylphenyl)prop-2-enoate
CID 169480077
ethyl 3-(5-chloro-3-formyl-2-hydroxyphenyl)prop-2-enoate
CID 169480515
ethyl (E)-3-(4-chloroquinolin-7-yl)prop-2-enoate
CID 169268161
ethyl (E)-3-(3,5-dichloro-4-methoxyphenyl)prop-2-enoate
CID 67390103
ethyl (E)-3-(2-chloro-4-methylphenyl)prop-2-enoate
CID 11064102
[5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-fluorophenyl]boronic acid
CID 53216516

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-chloro-3-formylphenyl)prop-2-enoate?
The IUPAC name of ethyl 3-(4-chloro-3-formylphenyl)prop-2-enoate (CID 169480260) is ethyl 3-(4-chloro-3-formylphenyl)prop-2-enoate.
What is the SMILES notation for ethyl 3-(4-chloro-3-formylphenyl)prop-2-enoate?
The canonical SMILES for ethyl 3-(4-chloro-3-formylphenyl)prop-2-enoate is CCOC(=O)C=Cc1ccc(Cl)c(C=O)c1.
What is the InChIKey of ethyl 3-(4-chloro-3-formylphenyl)prop-2-enoate?
The InChIKey is NATAHHASYSMJGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClO3/c1-2-16-12(15)6-4-9-3-5-11(13)10(7-9)8-14/h3-8H,2H2,1H3.
What are the key properties of ethyl 3-(4-chloro-3-formylphenyl)prop-2-enoate?
ethyl 3-(4-chloro-3-formylphenyl)prop-2-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 ethyl 3-(4-chloro-3-formylphenyl)prop-2-enoate is sourced from PubChem (CID 169480260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).