ethyl 2-[(2-oxochromen-4-yl)methyl]prop-2-enoate

C15H14O4 — CID 14870004

IUPACethyl 2-[(2-oxochromen-4-yl)methyl]prop-2-enoate
SMILESC=C(Cc1cc(=O)oc2ccccc12)C(=O)OCC
InChIInChI=1S/C15H14O4/c1-3-18-15(17)10(2)8-11-9-14(16)19-13-7-5-4-6-12(11)13/h4-7,9H,2-3,8H2,1H3
InChIKeyCSCNLPBSSHYGSV-UHFFFAOYSA-N
MW258.27 g/mol
LogP2.45
Rot. Bonds4

About ethyl 2-[(2-oxochromen-4-yl)methyl]prop-2-enoate

ethyl 2-[(2-oxochromen-4-yl)methyl]prop-2-enoate (PubChem CID 14870004) has the molecular formula C15H14O4 and a molecular weight of 258.27 g/mol. Its IUPAC name is ethyl 2-[(2-oxochromen-4-yl)methyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[(2-oxochromen-4-yl)methyl]prop-2-enoate
PubChem CID14870004
Molecular FormulaC15H14O4
Molecular Weight258.27 g/mol
Exact Mass258.09
IUPAC Nameethyl 2-[(2-oxochromen-4-yl)methyl]prop-2-enoate
SMILESC=C(Cc1cc(=O)oc2ccccc12)C(=O)OCC
InChIInChI=1S/C15H14O4/c1-3-18-15(17)10(2)8-11-9-14(16)19-13-7-5-4-6-12(11)13/h4-7,9H,2-3,8H2,1H3
InChIKeyCSCNLPBSSHYGSV-UHFFFAOYSA-N
XLogP2.45
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 52.45
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

(2-oxochromen-4-yl)methyl 2-methylbutanoate
CID 170264587
4-prop-2-enylchromen-2-one
CID 87576645
ethyl 2-(2-oxochromen-4-yl)oxypropanoate
CID 5135792
4-ethoxychromen-2-one
CID 688703
(2-oxochromen-4-yl)methylphosphonic acid
CID 138756323
ethyl 2-[2-(1-benzofuran-3-yl)ethylamino]-2-oxoacetate
CID 115142072
tert-butyl 3-(2-ethoxycarbonylprop-2-enyl)indole-1-carboxylate
CID 138968343
1,1-diaminourea;4-methylchromen-2-one
CID 174896620
ethyl 3-oxobenzo[f]chromene-1-carboxylate
CID 11161494
ethyl dibenzofuran-1-carboxylate
CID 11858911
phenol;4-(phenoxymethyl)chromen-2-one
CID 158794663
ethyl (E)-2-methyl-3-(2-methyl-1-benzofuran-3-yl)prop-2-enoate
CID 104503814

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-oxochromen-4-yl)methyl]prop-2-enoate?
The IUPAC name of ethyl 2-[(2-oxochromen-4-yl)methyl]prop-2-enoate (CID 14870004) is ethyl 2-[(2-oxochromen-4-yl)methyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[(2-oxochromen-4-yl)methyl]prop-2-enoate?
The canonical SMILES for ethyl 2-[(2-oxochromen-4-yl)methyl]prop-2-enoate is C=C(Cc1cc(=O)oc2ccccc12)C(=O)OCC.
What is the InChIKey of ethyl 2-[(2-oxochromen-4-yl)methyl]prop-2-enoate?
The InChIKey is CSCNLPBSSHYGSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O4/c1-3-18-15(17)10(2)8-11-9-14(16)19-13-7-5-4-6-12(11)13/h4-7,9H,2-3,8H2,1H3.
What are the key properties of ethyl 2-[(2-oxochromen-4-yl)methyl]prop-2-enoate?
ethyl 2-[(2-oxochromen-4-yl)methyl]prop-2-enoate has a molecular weight of 258.27 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-oxochromen-4-yl)methyl]prop-2-enoate is sourced from PubChem (CID 14870004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).