ethyl 3-(3,4-dihydroxy-5-methylphenyl)-2-oxo-4H-chromene-3-carboxylate

C19H18O6 — CID 135070832

IUPACethyl 3-(3,4-dihydroxy-5-methylphenyl)-2-oxo-4H-chromene-3-carboxylate
SMILESCCOC(=O)C1(c2cc(C)c(O)c(O)c2)Cc2ccccc2OC1=O
InChIInChI=1S/C19H18O6/c1-3-24-17(22)19(13-8-11(2)16(21)14(20)9-13)10-12-6-4-5-7-15(12)25-18(19)23/h4-9,20-21H,3,10H2,1-2H3
InChIKeyKPYXPOORINBEKT-UHFFFAOYSA-N
MW342.35 g/mol
LogP2.37
Rot. Bonds3

About ethyl 3-(3,4-dihydroxy-5-methylphenyl)-2-oxo-4H-chromene-3-carboxylate

ethyl 3-(3,4-dihydroxy-5-methylphenyl)-2-oxo-4H-chromene-3-carboxylate (PubChem CID 135070832) has the molecular formula C19H18O6 and a molecular weight of 342.35 g/mol. Its IUPAC name is ethyl 3-(3,4-dihydroxy-5-methylphenyl)-2-oxo-4H-chromene-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-(3,4-dihydroxy-5-methylphenyl)-2-oxo-4H-chromene-3-carboxylate
PubChem CID135070832
Molecular FormulaC19H18O6
Molecular Weight342.35 g/mol
Exact Mass342.11
IUPAC Nameethyl 3-(3,4-dihydroxy-5-methylphenyl)-2-oxo-4H-chromene-3-carboxylate
SMILESCCOC(=O)C1(c2cc(C)c(O)c(O)c2)Cc2ccccc2OC1=O
InChIInChI=1S/C19H18O6/c1-3-24-17(22)19(13-8-11(2)16(21)14(20)9-13)10-12-6-4-5-7-15(12)25-18(19)23/h4-9,20-21H,3,10H2,1-2H3
InChIKeyKPYXPOORINBEKT-UHFFFAOYSA-N
XLogP2.37
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(3,4-dihydroxy-5-methoxyphenyl)-6-fluoro-2-oxo-4H-chromene-3-carboxylate
CID 102227903
3-acetyl-3-(3,4-dihydroxy-2-methoxyphenyl)-4H-chromen-2-one
CID 135071035
ethyl (2R,2aR,8bS)-1,1,2-trimethyl-3-oxo-2,8b-dihydrocyclobuta[c]chromene-2a-carboxylate
CID 129440202
ethyl 2-phenyl-1,3-dihydroindene-2-carboxylate
CID 118559917
(3R)-3-(ethoxymethyl)-3-prop-2-enyl-4H-chromen-2-one
CID 11064693
3-(ethoxymethyl)-3-prop-2-enyl-4H-chromen-2-one
CID 85385795
ethyl 2-(5,6-dihydrobenzo[b][1]benzoxepin-3-yl)acetate
CID 13134780
ethyl 3-phenyl-1,4-dihydroisochromene-3-carboxylate
CID 102046505
ethyl 2-oxo-4,5-dihydro-3H-1-benzoxepine-4-carboxylate
CID 69129023
ethyl (6aS,7S,10aS)-7-methyl-6-oxo-10,10a-dihydro-7H-benzo[c]chromene-6a-carboxylate
CID 101396436
hexaethyl tetracyclo[19.3.1.15,9.113,17]heptacosa-1(25),5(27),6,8,13,15,17(26),21,23-nonaene-3,3,11,11,19,19-hexacarboxylate
CID 15782308
ethyl 2-(2-methylidene-3,4-dihydrochromen-3-yl)acetate
CID 102283296

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3,4-dihydroxy-5-methylphenyl)-2-oxo-4H-chromene-3-carboxylate?
The IUPAC name of ethyl 3-(3,4-dihydroxy-5-methylphenyl)-2-oxo-4H-chromene-3-carboxylate (CID 135070832) is ethyl 3-(3,4-dihydroxy-5-methylphenyl)-2-oxo-4H-chromene-3-carboxylate.
What is the SMILES notation for ethyl 3-(3,4-dihydroxy-5-methylphenyl)-2-oxo-4H-chromene-3-carboxylate?
The canonical SMILES for ethyl 3-(3,4-dihydroxy-5-methylphenyl)-2-oxo-4H-chromene-3-carboxylate is CCOC(=O)C1(c2cc(C)c(O)c(O)c2)Cc2ccccc2OC1=O.
What is the InChIKey of ethyl 3-(3,4-dihydroxy-5-methylphenyl)-2-oxo-4H-chromene-3-carboxylate?
The InChIKey is KPYXPOORINBEKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O6/c1-3-24-17(22)19(13-8-11(2)16(21)14(20)9-13)10-12-6-4-5-7-15(12)25-18(19)23/h4-9,20-21H,3,10H2,1-2H3.
What are the key properties of ethyl 3-(3,4-dihydroxy-5-methylphenyl)-2-oxo-4H-chromene-3-carboxylate?
ethyl 3-(3,4-dihydroxy-5-methylphenyl)-2-oxo-4H-chromene-3-carboxylate has a molecular weight of 342.35 g/mol, XLogP of 2.37, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3,4-dihydroxy-5-methylphenyl)-2-oxo-4H-chromene-3-carboxylate is sourced from PubChem (CID 135070832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).