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

C12H12ClNO3 — CID 54228260

IUPACethyl 3-(4-chloro-2-formamidophenyl)prop-2-enoate
SMILESCCOC(=O)C=Cc1ccc(Cl)cc1NC=O
InChIInChI=1S/C12H12ClNO3/c1-2-17-12(16)6-4-9-3-5-10(13)7-11(9)14-8-15/h3-8H,2H2,1H3,(H,14,15)
InChIKeyQHJVMKOTCFWHIA-UHFFFAOYSA-N
MW253.69 g/mol
LogP2.48
Rot. Bonds5

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

ethyl 3-(4-chloro-2-formamidophenyl)prop-2-enoate (PubChem CID 54228260) has the molecular formula C12H12ClNO3 and a molecular weight of 253.69 g/mol. Its IUPAC name is ethyl 3-(4-chloro-2-formamidophenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-(4-chloro-2-formamidophenyl)prop-2-enoate
PubChem CID54228260
Molecular FormulaC12H12ClNO3
Molecular Weight253.69 g/mol
Exact Mass253.05
IUPAC Nameethyl 3-(4-chloro-2-formamidophenyl)prop-2-enoate
SMILESCCOC(=O)C=Cc1ccc(Cl)cc1NC=O
InChIInChI=1S/C12H12ClNO3/c1-2-17-12(16)6-4-9-3-5-10(13)7-11(9)14-8-15/h3-8H,2H2,1H3,(H,14,15)
InChIKeyQHJVMKOTCFWHIA-UHFFFAOYSA-N
XLogP2.48
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.69
LogP ≤ 52.48
H-Bond Donors ≤ 51
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-(4-chloro-2-formamidophenyl)prop-2-enoate
CID 23003562
ethyl (E)-3-(4-chloro-2-fluorophenyl)prop-2-enoate
CID 11009728
ethyl (E)-3-(4-chloro-2-methoxyphenyl)prop-2-enoate
CID 23510344
ethyl (E)-3-(4-chloro-2-methylsulfanylphenyl)prop-2-enoate
CID 67390768
ethyl (E)-3-(2-bromo-5-chlorophenyl)prop-2-enoate
CID 139488565
ethyl (E)-3-(5-chloro-2-propoxyphenyl)prop-2-enoate
CID 102538033
ethyl (E)-3-(2-chloro-4-methylphenyl)prop-2-enoate
CID 11064102
methyl 3-(4-chloro-2-formylphenyl)prop-2-enoate
CID 75631786
methyl 3-(2-amino-4-chlorophenyl)prop-2-enoate
CID 54391756
propyl 3-(2,4-dichlorophenyl)prop-2-enoate
CID 78907714
ethyl 3-(5-chloro-3-formyl-2-hydroxyphenyl)prop-2-enoate
CID 169480515
ethyl (E)-3-(6-chloro-4-methylquinolin-2-yl)prop-2-enoate
CID 82579965

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-chloro-2-formamidophenyl)prop-2-enoate?
The IUPAC name of ethyl 3-(4-chloro-2-formamidophenyl)prop-2-enoate (CID 54228260) is ethyl 3-(4-chloro-2-formamidophenyl)prop-2-enoate.
What is the SMILES notation for ethyl 3-(4-chloro-2-formamidophenyl)prop-2-enoate?
The canonical SMILES for ethyl 3-(4-chloro-2-formamidophenyl)prop-2-enoate is CCOC(=O)C=Cc1ccc(Cl)cc1NC=O.
What is the InChIKey of ethyl 3-(4-chloro-2-formamidophenyl)prop-2-enoate?
The InChIKey is QHJVMKOTCFWHIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO3/c1-2-17-12(16)6-4-9-3-5-10(13)7-11(9)14-8-15/h3-8H,2H2,1H3,(H,14,15).
What are the key properties of ethyl 3-(4-chloro-2-formamidophenyl)prop-2-enoate?
ethyl 3-(4-chloro-2-formamidophenyl)prop-2-enoate has a molecular weight of 253.69 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-chloro-2-formamidophenyl)prop-2-enoate is sourced from PubChem (CID 54228260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).