ethyl (E)-3-(5,6,7-trimethyl-2-oxochromen-3-yl)prop-2-enoate

C17H18O4 — CID 66560052

IUPACethyl (E)-3-(5,6,7-trimethyl-2-oxochromen-3-yl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1cc2c(C)c(C)c(C)cc2oc1=O
InChIInChI=1S/C17H18O4/c1-5-20-16(18)7-6-13-9-14-12(4)11(3)10(2)8-15(14)21-17(13)19/h6-9H,5H2,1-4H3/b7-6+
InChIKeyXXRSPAOQQYRQBR-VOTSOKGWSA-N
MW286.33 g/mol
LogP3.29
Rot. Bonds3

About ethyl (E)-3-(5,6,7-trimethyl-2-oxochromen-3-yl)prop-2-enoate

ethyl (E)-3-(5,6,7-trimethyl-2-oxochromen-3-yl)prop-2-enoate (PubChem CID 66560052) has the molecular formula C17H18O4 and a molecular weight of 286.33 g/mol. Its IUPAC name is ethyl (E)-3-(5,6,7-trimethyl-2-oxochromen-3-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(5,6,7-trimethyl-2-oxochromen-3-yl)prop-2-enoate
PubChem CID66560052
Molecular FormulaC17H18O4
Molecular Weight286.33 g/mol
Exact Mass286.12
IUPAC Nameethyl (E)-3-(5,6,7-trimethyl-2-oxochromen-3-yl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1cc2c(C)c(C)c(C)cc2oc1=O
InChIInChI=1S/C17H18O4/c1-5-20-16(18)7-6-13-9-14-12(4)11(3)10(2)8-15(14)21-17(13)19/h6-9H,5H2,1-4H3/b7-6+
InChIKeyXXRSPAOQQYRQBR-VOTSOKGWSA-N
XLogP3.29
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(7-chloro-6-hydroxy-5-methoxy-2-oxochromen-3-yl)prop-2-enoate
CID 134911726
methyl 3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-oxochromene-7-carboxylate
CID 134912242
ethyl 3-[2-oxo-7-(2-trimethylsilylethynyl)chromen-3-yl]prop-2-enoate
CID 154160855
ethyl 3-(1-benzofuran-3-yl)prop-2-enoate
CID 169480442
ethyl 3-dibenzofuran-4-ylprop-2-enoate
CID 169481101
ethyl (E)-3-(4-hydroxy-2-methylphenyl)prop-2-enoate
CID 86730658
ethyl 3-(5-fluoro-4-hydroxy-2-methylphenyl)prop-2-enoate
CID 76832046
ethyl (E)-3-[2-(2,2-dibromoethenyl)-5-fluorophenyl]prop-2-enoate
CID 102045662
ethyl (E)-3-[2-(3-methyl-4-oxochromeno[3,4-d]pyrazol-1-yl)phenyl]prop-2-enoate
CID 176516568
ethyl 3-(5-chloro-2-hydroxy-3-methylphenyl)prop-2-enoate
CID 169480257
ethyl (E)-3-(6-chloro-8-methyl-4-oxo-3,1-benzoxazin-2-yl)prop-2-enoate
CID 66921761
ethyl (E)-3-(6-chloro-4-oxo-3,1-benzoxazin-2-yl)prop-2-enoate
CID 66736934

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(5,6,7-trimethyl-2-oxochromen-3-yl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(5,6,7-trimethyl-2-oxochromen-3-yl)prop-2-enoate (CID 66560052) is ethyl (E)-3-(5,6,7-trimethyl-2-oxochromen-3-yl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(5,6,7-trimethyl-2-oxochromen-3-yl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(5,6,7-trimethyl-2-oxochromen-3-yl)prop-2-enoate is CCOC(=O)/C=C/c1cc2c(C)c(C)c(C)cc2oc1=O.
What is the InChIKey of ethyl (E)-3-(5,6,7-trimethyl-2-oxochromen-3-yl)prop-2-enoate?
The InChIKey is XXRSPAOQQYRQBR-VOTSOKGWSA-N. The full InChI is InChI=1S/C17H18O4/c1-5-20-16(18)7-6-13-9-14-12(4)11(3)10(2)8-15(14)21-17(13)19/h6-9H,5H2,1-4H3/b7-6+.
What are the key properties of ethyl (E)-3-(5,6,7-trimethyl-2-oxochromen-3-yl)prop-2-enoate?
ethyl (E)-3-(5,6,7-trimethyl-2-oxochromen-3-yl)prop-2-enoate has a molecular weight of 286.33 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(5,6,7-trimethyl-2-oxochromen-3-yl)prop-2-enoate is sourced from PubChem (CID 66560052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).