methyl 4-[(E)-3-(6-hydroxy-2-oxochromen-3-yl)-3-oxoprop-1-enyl]benzoate

C20H14O6 — CID 72707590

IUPACmethyl 4-[(E)-3-(6-hydroxy-2-oxochromen-3-yl)-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/C(=O)c2cc3cc(O)ccc3oc2=O)cc1
InChIInChI=1S/C20H14O6/c1-25-19(23)13-5-2-12(3-6-13)4-8-17(22)16-11-14-10-15(21)7-9-18(14)26-20(16)24/h2-11,21H,1H3/b8-4+
InChIKeyXBKNZHQYTRTDAH-XBXARRHUSA-N
MW350.33 g/mol
LogP3.18
Rot. Bonds4

About methyl 4-[(E)-3-(6-hydroxy-2-oxochromen-3-yl)-3-oxoprop-1-enyl]benzoate

methyl 4-[(E)-3-(6-hydroxy-2-oxochromen-3-yl)-3-oxoprop-1-enyl]benzoate (PubChem CID 72707590) has the molecular formula C20H14O6 and a molecular weight of 350.33 g/mol. Its IUPAC name is methyl 4-[(E)-3-(6-hydroxy-2-oxochromen-3-yl)-3-oxoprop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-3-(6-hydroxy-2-oxochromen-3-yl)-3-oxoprop-1-enyl]benzoate
PubChem CID72707590
Molecular FormulaC20H14O6
Molecular Weight350.33 g/mol
Exact Mass350.08
IUPAC Namemethyl 4-[(E)-3-(6-hydroxy-2-oxochromen-3-yl)-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/C(=O)c2cc3cc(O)ccc3oc2=O)cc1
InChIInChI=1S/C20H14O6/c1-25-19(23)13-5-2-12(3-6-13)4-8-17(22)16-11-14-10-15(21)7-9-18(14)26-20(16)24/h2-11,21H,1H3/b8-4+
InChIKeyXBKNZHQYTRTDAH-XBXARRHUSA-N
XLogP3.18
TPSA93.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.33
LogP ≤ 53.18
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

methyl 4-[3-(6-nitro-2-oxochromen-3-yl)-3-oxoprop-1-enyl]benzoate
CID 5055933
6-chloro-3-[(E)-3-(4-methylphenyl)prop-2-enoyl]chromen-2-one
CID 6266245
(4-methoxycarbonylphenyl) 6-methoxy-2-oxochromene-3-carboxylate
CID 19207230
methyl 4-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]benzoate
CID 2844299
methyl 4-[(E)-3-(2,4-difluorophenyl)-3-oxoprop-1-enyl]benzoate
CID 17391085
methyl 4-[(E)-3-(furan-2-yl)-3-oxoprop-1-enyl]benzoate
CID 6264432
3-[(E)-3-[4-(N-phenylanilino)phenyl]prop-2-enoyl]chromen-2-one
CID 87326307
4-[3-[7-(diethylamino)-2-oxochromen-3-yl]-3-oxoprop-1-enyl]benzoic acid
CID 78626318
methyl 4-[(E)-2-(2,5-dihydroxyphenyl)ethenyl]benzoate
CID 5468975
methyl 4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]benzoate
CID 11565405
6-bromo-3-[(E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoyl]chromen-2-one
CID 6181512
6-bromo-3-[3-(2,4,5-trimethoxyphenyl)prop-2-enoyl]chromen-2-one
CID 4670842

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-3-(6-hydroxy-2-oxochromen-3-yl)-3-oxoprop-1-enyl]benzoate?
The IUPAC name of methyl 4-[(E)-3-(6-hydroxy-2-oxochromen-3-yl)-3-oxoprop-1-enyl]benzoate (CID 72707590) is methyl 4-[(E)-3-(6-hydroxy-2-oxochromen-3-yl)-3-oxoprop-1-enyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-3-(6-hydroxy-2-oxochromen-3-yl)-3-oxoprop-1-enyl]benzoate?
The canonical SMILES for methyl 4-[(E)-3-(6-hydroxy-2-oxochromen-3-yl)-3-oxoprop-1-enyl]benzoate is COC(=O)c1ccc(/C=C/C(=O)c2cc3cc(O)ccc3oc2=O)cc1.
What is the InChIKey of methyl 4-[(E)-3-(6-hydroxy-2-oxochromen-3-yl)-3-oxoprop-1-enyl]benzoate?
The InChIKey is XBKNZHQYTRTDAH-XBXARRHUSA-N. The full InChI is InChI=1S/C20H14O6/c1-25-19(23)13-5-2-12(3-6-13)4-8-17(22)16-11-14-10-15(21)7-9-18(14)26-20(16)24/h2-11,21H,1H3/b8-4+.
What are the key properties of methyl 4-[(E)-3-(6-hydroxy-2-oxochromen-3-yl)-3-oxoprop-1-enyl]benzoate?
methyl 4-[(E)-3-(6-hydroxy-2-oxochromen-3-yl)-3-oxoprop-1-enyl]benzoate has a molecular weight of 350.33 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-3-(6-hydroxy-2-oxochromen-3-yl)-3-oxoprop-1-enyl]benzoate is sourced from PubChem (CID 72707590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).