ethyl 3-(4-oxochromen-2-yl)cyclohexa-2,4-diene-1-carboxylate

C18H16O4 — CID 69371018

IUPACethyl 3-(4-oxochromen-2-yl)cyclohexa-2,4-diene-1-carboxylate
SMILESCCOC(=O)C1C=C(c2cc(=O)c3ccccc3o2)C=CC1
InChIInChI=1S/C18H16O4/c1-2-21-18(20)13-7-5-6-12(10-13)17-11-15(19)14-8-3-4-9-16(14)22-17/h3-6,8-11,13H,2,7H2,1H3
InChIKeyWTYIHINKIIUDSZ-UHFFFAOYSA-N
MW296.32 g/mol
LogP3.32
Rot. Bonds3

About ethyl 3-(4-oxochromen-2-yl)cyclohexa-2,4-diene-1-carboxylate

ethyl 3-(4-oxochromen-2-yl)cyclohexa-2,4-diene-1-carboxylate (PubChem CID 69371018) has the molecular formula C18H16O4 and a molecular weight of 296.32 g/mol. Its IUPAC name is ethyl 3-(4-oxochromen-2-yl)cyclohexa-2,4-diene-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-oxochromen-2-yl)cyclohexa-2,4-diene-1-carboxylate
PubChem CID69371018
Molecular FormulaC18H16O4
Molecular Weight296.32 g/mol
Exact Mass296.10
IUPAC Nameethyl 3-(4-oxochromen-2-yl)cyclohexa-2,4-diene-1-carboxylate
SMILESCCOC(=O)C1C=C(c2cc(=O)c3ccccc3o2)C=CC1
InChIInChI=1S/C18H16O4/c1-2-21-18(20)13-7-5-6-12(10-13)17-11-15(19)14-8-3-4-9-16(14)22-17/h3-6,8-11,13H,2,7H2,1H3
InChIKeyWTYIHINKIIUDSZ-UHFFFAOYSA-N
XLogP3.32
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

diethyl 2-methyl-2-[2-(4-oxochromen-2-yl)phenyl]propanedioate
CID 22764008
3-O-ethyl 5-O-methyl 2,6-dimethyl-4-[4-(4-oxochromen-2-yl)phenyl]pyridine-3,5-dicarboxylate
CID 101127499
2-(4-acetylphenyl)chromen-4-one
CID 66553887
[3,5-dihydroxy-2-(4-oxochromen-2-yl)phenyl] ethyl carbonate
CID 66650524
2-phenylchromen-4-one
CID 90124083
copper;2-phenylchromen-4-one
CID 175169427
2-(2-methylphenyl)chromen-4-one
CID 776385
ethyl (2R)-2-(4-oxo-2-phenylchromen-7-yl)oxybutanoate
CID 102074481
(4-oxochromen-2-yl) acetate
CID 119083337
CID 159796273
CID 159796273
methanamine;2-methylchromen-4-one
CID 91311034
2-(hydroxymethyl)chromen-4-one
CID 12536095

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-oxochromen-2-yl)cyclohexa-2,4-diene-1-carboxylate?
The IUPAC name of ethyl 3-(4-oxochromen-2-yl)cyclohexa-2,4-diene-1-carboxylate (CID 69371018) is ethyl 3-(4-oxochromen-2-yl)cyclohexa-2,4-diene-1-carboxylate.
What is the SMILES notation for ethyl 3-(4-oxochromen-2-yl)cyclohexa-2,4-diene-1-carboxylate?
The canonical SMILES for ethyl 3-(4-oxochromen-2-yl)cyclohexa-2,4-diene-1-carboxylate is CCOC(=O)C1C=C(c2cc(=O)c3ccccc3o2)C=CC1.
What is the InChIKey of ethyl 3-(4-oxochromen-2-yl)cyclohexa-2,4-diene-1-carboxylate?
The InChIKey is WTYIHINKIIUDSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O4/c1-2-21-18(20)13-7-5-6-12(10-13)17-11-15(19)14-8-3-4-9-16(14)22-17/h3-6,8-11,13H,2,7H2,1H3.
What are the key properties of ethyl 3-(4-oxochromen-2-yl)cyclohexa-2,4-diene-1-carboxylate?
ethyl 3-(4-oxochromen-2-yl)cyclohexa-2,4-diene-1-carboxylate has a molecular weight of 296.32 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-oxochromen-2-yl)cyclohexa-2,4-diene-1-carboxylate is sourced from PubChem (CID 69371018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).