[6-chloro-4-(4-methoxyphenyl)-2-oxochromen-7-yl] furan-2-carboxylate

C21H13ClO6 — CID 1324604

IUPAC[6-chloro-4-(4-methoxyphenyl)-2-oxochromen-7-yl] furan-2-carboxylate
SMILESCOc1ccc(-c2cc(=O)oc3cc(OC(=O)c4ccco4)c(Cl)cc23)cc1
InChIInChI=1S/C21H13ClO6/c1-25-13-6-4-12(5-7-13)14-10-20(23)27-18-11-19(16(22)9-15(14)18)28-21(24)17-3-2-8-26-17/h2-11H,1H3
InChIKeyIQASDUKWAJGWGU-UHFFFAOYSA-N
MW396.78 g/mol
LogP4.93
Rot. Bonds4

About [6-chloro-4-(4-methoxyphenyl)-2-oxochromen-7-yl] furan-2-carboxylate

[6-chloro-4-(4-methoxyphenyl)-2-oxochromen-7-yl] furan-2-carboxylate (PubChem CID 1324604) has the molecular formula C21H13ClO6 and a molecular weight of 396.78 g/mol. Its IUPAC name is [6-chloro-4-(4-methoxyphenyl)-2-oxochromen-7-yl] furan-2-carboxylate.

Molecular Properties

Compound Name[6-chloro-4-(4-methoxyphenyl)-2-oxochromen-7-yl] furan-2-carboxylate
PubChem CID1324604
Molecular FormulaC21H13ClO6
Molecular Weight396.78 g/mol
Exact Mass396.04
IUPAC Name[6-chloro-4-(4-methoxyphenyl)-2-oxochromen-7-yl] furan-2-carboxylate
SMILESCOc1ccc(-c2cc(=O)oc3cc(OC(=O)c4ccco4)c(Cl)cc23)cc1
InChIInChI=1S/C21H13ClO6/c1-25-13-6-4-12(5-7-13)14-10-20(23)27-18-11-19(16(22)9-15(14)18)28-21(24)17-3-2-8-26-17/h2-11H,1H3
InChIKeyIQASDUKWAJGWGU-UHFFFAOYSA-N
XLogP4.93
TPSA78.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.78
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6-chloro-4-(4-methoxyphenyl)-2-oxochromen-7-yl] furan-2-carboxylate?
The IUPAC name of [6-chloro-4-(4-methoxyphenyl)-2-oxochromen-7-yl] furan-2-carboxylate (CID 1324604) is [6-chloro-4-(4-methoxyphenyl)-2-oxochromen-7-yl] furan-2-carboxylate.
What is the SMILES notation for [6-chloro-4-(4-methoxyphenyl)-2-oxochromen-7-yl] furan-2-carboxylate?
The canonical SMILES for [6-chloro-4-(4-methoxyphenyl)-2-oxochromen-7-yl] furan-2-carboxylate is COc1ccc(-c2cc(=O)oc3cc(OC(=O)c4ccco4)c(Cl)cc23)cc1.
What is the InChIKey of [6-chloro-4-(4-methoxyphenyl)-2-oxochromen-7-yl] furan-2-carboxylate?
The InChIKey is IQASDUKWAJGWGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClO6/c1-25-13-6-4-12(5-7-13)14-10-20(23)27-18-11-19(16(22)9-15(14)18)28-21(24)17-3-2-8-26-17/h2-11H,1H3.
What are the key properties of [6-chloro-4-(4-methoxyphenyl)-2-oxochromen-7-yl] furan-2-carboxylate?
[6-chloro-4-(4-methoxyphenyl)-2-oxochromen-7-yl] furan-2-carboxylate has a molecular weight of 396.78 g/mol, XLogP of 4.93, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-chloro-4-(4-methoxyphenyl)-2-oxochromen-7-yl] furan-2-carboxylate is sourced from PubChem (CID 1324604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).