[3-(3,4-dimethoxyphenyl)-2-oxochromen-7-yl] furan-2-carboxylate

C22H16O7 — CID 1383596

IUPAC[3-(3,4-dimethoxyphenyl)-2-oxochromen-7-yl] furan-2-carboxylate
SMILESCOc1ccc(-c2cc3ccc(OC(=O)c4ccco4)cc3oc2=O)cc1OC
InChIInChI=1S/C22H16O7/c1-25-17-8-6-13(11-20(17)26-2)16-10-14-5-7-15(12-19(14)29-21(16)23)28-22(24)18-4-3-9-27-18/h3-12H,1-2H3
InChIKeyRSKUNMIEOPAQLU-UHFFFAOYSA-N
MW392.36 g/mol
LogP4.29
Rot. Bonds5

About [3-(3,4-dimethoxyphenyl)-2-oxochromen-7-yl] furan-2-carboxylate

[3-(3,4-dimethoxyphenyl)-2-oxochromen-7-yl] furan-2-carboxylate (PubChem CID 1383596) has the molecular formula C22H16O7 and a molecular weight of 392.36 g/mol. Its IUPAC name is [3-(3,4-dimethoxyphenyl)-2-oxochromen-7-yl] furan-2-carboxylate.

Molecular Properties

Compound Name[3-(3,4-dimethoxyphenyl)-2-oxochromen-7-yl] furan-2-carboxylate
PubChem CID1383596
Molecular FormulaC22H16O7
Molecular Weight392.36 g/mol
Exact Mass392.09
IUPAC Name[3-(3,4-dimethoxyphenyl)-2-oxochromen-7-yl] furan-2-carboxylate
SMILESCOc1ccc(-c2cc3ccc(OC(=O)c4ccco4)cc3oc2=O)cc1OC
InChIInChI=1S/C22H16O7/c1-25-17-8-6-13(11-20(17)26-2)16-10-14-5-7-15(12-19(14)29-21(16)23)28-22(24)18-4-3-9-27-18/h3-12H,1-2H3
InChIKeyRSKUNMIEOPAQLU-UHFFFAOYSA-N
XLogP4.29
TPSA88.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.36
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[3-(4-chlorophenyl)-2-oxochromen-7-yl] furan-2-carboxylate
CID 1265125
[3-(3,4-dimethoxyphenyl)-2-oxochromen-7-yl] methanesulfonate
CID 7198451
3-(3,4-dimethoxyphenyl)-7-(2-methylprop-2-enoxy)chromen-2-one
CID 1424965
[3-(2,5-dimethoxyphenyl)-2-oxochromen-7-yl] 2,6-dimethoxybenzoate
CID 4838182
[3-(4-methoxyphenyl)-2-oxochromen-7-yl] 2-chlorobenzoate
CID 44963598
[3-(4-methoxyphenyl)-2-oxochromen-7-yl] 2-methylprop-2-enoate
CID 58402382
7-methoxy-3-(3,4,5-trimethoxyphenyl)chromen-2-one
CID 155816497
[3-bromo-4-(furan-2-carbonyloxy)phenyl] furan-2-carboxylate
CID 1097530
7-[(2-chloro-6-fluorophenyl)methoxy]-3-(3,4-dimethoxyphenyl)chromen-2-one
CID 2064308
7-methoxy-3-(4-methylphenyl)chromen-2-one
CID 73211962
[6-chloro-4-(4-methoxyphenyl)-2-oxochromen-7-yl] furan-2-carboxylate
CID 1324604
2-(3,4-dimethoxyphenyl)benzo[f]chromen-3-one
CID 747847

Frequently Asked Questions

What is the IUPAC name of [3-(3,4-dimethoxyphenyl)-2-oxochromen-7-yl] furan-2-carboxylate?
The IUPAC name of [3-(3,4-dimethoxyphenyl)-2-oxochromen-7-yl] furan-2-carboxylate (CID 1383596) is [3-(3,4-dimethoxyphenyl)-2-oxochromen-7-yl] furan-2-carboxylate.
What is the SMILES notation for [3-(3,4-dimethoxyphenyl)-2-oxochromen-7-yl] furan-2-carboxylate?
The canonical SMILES for [3-(3,4-dimethoxyphenyl)-2-oxochromen-7-yl] furan-2-carboxylate is COc1ccc(-c2cc3ccc(OC(=O)c4ccco4)cc3oc2=O)cc1OC.
What is the InChIKey of [3-(3,4-dimethoxyphenyl)-2-oxochromen-7-yl] furan-2-carboxylate?
The InChIKey is RSKUNMIEOPAQLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16O7/c1-25-17-8-6-13(11-20(17)26-2)16-10-14-5-7-15(12-19(14)29-21(16)23)28-22(24)18-4-3-9-27-18/h3-12H,1-2H3.
What are the key properties of [3-(3,4-dimethoxyphenyl)-2-oxochromen-7-yl] furan-2-carboxylate?
[3-(3,4-dimethoxyphenyl)-2-oxochromen-7-yl] furan-2-carboxylate has a molecular weight of 392.36 g/mol, XLogP of 4.29, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,4-dimethoxyphenyl)-2-oxochromen-7-yl] furan-2-carboxylate is sourced from PubChem (CID 1383596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).