ethyl (E)-3-(7-chloro-6-hydroxy-5-methoxy-2-oxochromen-3-yl)prop-2-enoate

C15H13ClO6 — CID 134911726

IUPACethyl (E)-3-(7-chloro-6-hydroxy-5-methoxy-2-oxochromen-3-yl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1cc2c(OC)c(O)c(Cl)cc2oc1=O
InChIInChI=1S/C15H13ClO6/c1-3-21-12(17)5-4-8-6-9-11(22-15(8)19)7-10(16)13(18)14(9)20-2/h4-7,18H,3H2,1-2H3/b5-4+
InChIKeyGSQMTFQBTKAQCZ-SNAWJCMRSA-N
MW324.72 g/mol
LogP2.74
Rot. Bonds4

About ethyl (E)-3-(7-chloro-6-hydroxy-5-methoxy-2-oxochromen-3-yl)prop-2-enoate

ethyl (E)-3-(7-chloro-6-hydroxy-5-methoxy-2-oxochromen-3-yl)prop-2-enoate (PubChem CID 134911726) has the molecular formula C15H13ClO6 and a molecular weight of 324.72 g/mol. Its IUPAC name is ethyl (E)-3-(7-chloro-6-hydroxy-5-methoxy-2-oxochromen-3-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(7-chloro-6-hydroxy-5-methoxy-2-oxochromen-3-yl)prop-2-enoate
PubChem CID134911726
Molecular FormulaC15H13ClO6
Molecular Weight324.72 g/mol
Exact Mass324.04
IUPAC Nameethyl (E)-3-(7-chloro-6-hydroxy-5-methoxy-2-oxochromen-3-yl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1cc2c(OC)c(O)c(Cl)cc2oc1=O
InChIInChI=1S/C15H13ClO6/c1-3-21-12(17)5-4-8-6-9-11(22-15(8)19)7-10(16)13(18)14(9)20-2/h4-7,18H,3H2,1-2H3/b5-4+
InChIKeyGSQMTFQBTKAQCZ-SNAWJCMRSA-N
XLogP2.74
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.72
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-3-(5,6,7-trimethyl-2-oxochromen-3-yl)prop-2-enoate
CID 66560052
ethyl (E)-3-(3,5-dichloro-4-methoxyphenyl)prop-2-enoate
CID 67390103
methyl 3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-oxochromene-7-carboxylate
CID 134912242
ethyl (E)-3-(3-hydroxy-2-methoxyphenyl)prop-2-enoate
CID 56950643
ethyl 3-(3-chloro-2-hydroxyphenyl)prop-2-enoate
CID 169481281
ethyl 3-(4-hydroxy-2,3-dimethoxyphenyl)prop-2-enoate
CID 174504187
ethyl 3-(5-chloro-2-hydroxy-3-methylphenyl)prop-2-enoate
CID 169480257
ethyl 3-(5-chloro-3-formyl-2-hydroxyphenyl)prop-2-enoate
CID 169480515
ethyl (E)-3-(2-chloro-4-methylphenyl)prop-2-enoate
CID 11064102
ethyl 3-(2,4-dichloro-5-fluorophenyl)prop-2-enoate
CID 54245731
ethyl (E)-3-(4-chloro-2-methoxyphenyl)prop-2-enoate
CID 23510344
ethyl 3-[2-oxo-7-(2-trimethylsilylethynyl)chromen-3-yl]prop-2-enoate
CID 154160855

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(7-chloro-6-hydroxy-5-methoxy-2-oxochromen-3-yl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(7-chloro-6-hydroxy-5-methoxy-2-oxochromen-3-yl)prop-2-enoate (CID 134911726) is ethyl (E)-3-(7-chloro-6-hydroxy-5-methoxy-2-oxochromen-3-yl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(7-chloro-6-hydroxy-5-methoxy-2-oxochromen-3-yl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(7-chloro-6-hydroxy-5-methoxy-2-oxochromen-3-yl)prop-2-enoate is CCOC(=O)/C=C/c1cc2c(OC)c(O)c(Cl)cc2oc1=O.
What is the InChIKey of ethyl (E)-3-(7-chloro-6-hydroxy-5-methoxy-2-oxochromen-3-yl)prop-2-enoate?
The InChIKey is GSQMTFQBTKAQCZ-SNAWJCMRSA-N. The full InChI is InChI=1S/C15H13ClO6/c1-3-21-12(17)5-4-8-6-9-11(22-15(8)19)7-10(16)13(18)14(9)20-2/h4-7,18H,3H2,1-2H3/b5-4+.
What are the key properties of ethyl (E)-3-(7-chloro-6-hydroxy-5-methoxy-2-oxochromen-3-yl)prop-2-enoate?
ethyl (E)-3-(7-chloro-6-hydroxy-5-methoxy-2-oxochromen-3-yl)prop-2-enoate has a molecular weight of 324.72 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(7-chloro-6-hydroxy-5-methoxy-2-oxochromen-3-yl)prop-2-enoate is sourced from PubChem (CID 134911726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).