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

C20H11ClO5 — CID 1265125

IUPAC[3-(4-chlorophenyl)-2-oxochromen-7-yl] furan-2-carboxylate
SMILESO=C(Oc1ccc2cc(-c3ccc(Cl)cc3)c(=O)oc2c1)c1ccco1
InChIInChI=1S/C20H11ClO5/c21-14-6-3-12(4-7-14)16-10-13-5-8-15(11-18(13)26-19(16)22)25-20(23)17-2-1-9-24-17/h1-11H
InChIKeyUOOOQUMZFKOLEU-UHFFFAOYSA-N
MW366.76 g/mol
LogP4.93
Rot. Bonds3

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

[3-(4-chlorophenyl)-2-oxochromen-7-yl] furan-2-carboxylate (PubChem CID 1265125) has the molecular formula C20H11ClO5 and a molecular weight of 366.76 g/mol. Its IUPAC name is [3-(4-chlorophenyl)-2-oxochromen-7-yl] furan-2-carboxylate.

Molecular Properties

Compound Name[3-(4-chlorophenyl)-2-oxochromen-7-yl] furan-2-carboxylate
PubChem CID1265125
Molecular FormulaC20H11ClO5
Molecular Weight366.76 g/mol
Exact Mass366.03
IUPAC Name[3-(4-chlorophenyl)-2-oxochromen-7-yl] furan-2-carboxylate
SMILESO=C(Oc1ccc2cc(-c3ccc(Cl)cc3)c(=O)oc2c1)c1ccco1
InChIInChI=1S/C20H11ClO5/c21-14-6-3-12(4-7-14)16-10-13-5-8-15(11-18(13)26-19(16)22)25-20(23)17-2-1-9-24-17/h1-11H
InChIKeyUOOOQUMZFKOLEU-UHFFFAOYSA-N
XLogP4.93
TPSA69.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.76
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(3,4-dimethoxyphenyl)-2-oxochromen-7-yl] furan-2-carboxylate
CID 1383596
[3-(4-chlorophenyl)-2-oxochromen-7-yl] 2-bromobenzoate
CID 44963584
[3-(4-methoxyphenyl)-2-oxochromen-7-yl] 2-chlorobenzoate
CID 44963598
2-[3-(4-chlorophenyl)-2-oxochromen-7-yl]oxyacetic acid
CID 1383018
7-[(4-chlorophenyl)methoxy]-3-phenylchromen-2-one
CID 2062838
ethyl (2S)-2-[3-(4-chlorophenyl)-2-oxochromen-7-yl]oxypropanoate
CID 1383024
[3-(4-chlorophenyl)-2-oxochromen-7-yl] 4-(phenylmethoxycarbonylaminomethyl)cyclohexane-1-carboxylate
CID 3350467
3-(4-chlorophenyl)-7-[(2-methylphenyl)methoxy]chromen-2-one
CID 2062764
3-(4-chlorophenyl)-7-methylchromen-2-one
CID 95049008
[3-(4-methoxyphenyl)-2-oxochromen-7-yl] 2-methylprop-2-enoate
CID 58402382
[6-chloro-4-(4-methoxyphenyl)-2-oxochromen-7-yl] furan-2-carboxylate
CID 1324604
3-(4-chlorophenyl)-7-[(E)-3-phenylprop-2-enoxy]chromen-2-one
CID 2062762

Frequently Asked Questions

What is the IUPAC name of [3-(4-chlorophenyl)-2-oxochromen-7-yl] furan-2-carboxylate?
The IUPAC name of [3-(4-chlorophenyl)-2-oxochromen-7-yl] furan-2-carboxylate (CID 1265125) is [3-(4-chlorophenyl)-2-oxochromen-7-yl] furan-2-carboxylate.
What is the SMILES notation for [3-(4-chlorophenyl)-2-oxochromen-7-yl] furan-2-carboxylate?
The canonical SMILES for [3-(4-chlorophenyl)-2-oxochromen-7-yl] furan-2-carboxylate is O=C(Oc1ccc2cc(-c3ccc(Cl)cc3)c(=O)oc2c1)c1ccco1.
What is the InChIKey of [3-(4-chlorophenyl)-2-oxochromen-7-yl] furan-2-carboxylate?
The InChIKey is UOOOQUMZFKOLEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11ClO5/c21-14-6-3-12(4-7-14)16-10-13-5-8-15(11-18(13)26-19(16)22)25-20(23)17-2-1-9-24-17/h1-11H.
What are the key properties of [3-(4-chlorophenyl)-2-oxochromen-7-yl] furan-2-carboxylate?
[3-(4-chlorophenyl)-2-oxochromen-7-yl] furan-2-carboxylate has a molecular weight of 366.76 g/mol, XLogP of 4.93, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chlorophenyl)-2-oxochromen-7-yl] furan-2-carboxylate is sourced from PubChem (CID 1265125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).