5-[[6-chloro-2-(4-chlorophenyl)-4-oxochromen-3-yl]oxymethyl]furan-2-carboxylic acid

C21H12Cl2O6 — CID 21000428

IUPAC5-[[6-chloro-2-(4-chlorophenyl)-4-oxochromen-3-yl]oxymethyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(COc2c(-c3ccc(Cl)cc3)oc3ccc(Cl)cc3c2=O)o1
InChIInChI=1S/C21H12Cl2O6/c22-12-3-1-11(2-4-12)19-20(27-10-14-6-8-17(28-14)21(25)26)18(24)15-9-13(23)5-7-16(15)29-19/h1-9H,10H2,(H,25,26)
InChIKeyUGUYGWCJINQXHL-UHFFFAOYSA-N
MW431.23 g/mol
LogP5.64
Rot. Bonds5

About 5-[[6-chloro-2-(4-chlorophenyl)-4-oxochromen-3-yl]oxymethyl]furan-2-carboxylic acid

5-[[6-chloro-2-(4-chlorophenyl)-4-oxochromen-3-yl]oxymethyl]furan-2-carboxylic acid (PubChem CID 21000428) has the molecular formula C21H12Cl2O6 and a molecular weight of 431.23 g/mol. Its IUPAC name is 5-[[6-chloro-2-(4-chlorophenyl)-4-oxochromen-3-yl]oxymethyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[[6-chloro-2-(4-chlorophenyl)-4-oxochromen-3-yl]oxymethyl]furan-2-carboxylic acid
PubChem CID21000428
Molecular FormulaC21H12Cl2O6
Molecular Weight431.23 g/mol
Exact Mass430.00
IUPAC Name5-[[6-chloro-2-(4-chlorophenyl)-4-oxochromen-3-yl]oxymethyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(COc2c(-c3ccc(Cl)cc3)oc3ccc(Cl)cc3c2=O)o1
InChIInChI=1S/C21H12Cl2O6/c22-12-3-1-11(2-4-12)19-20(27-10-14-6-8-17(28-14)21(25)26)18(24)15-9-13(23)5-7-16(15)29-19/h1-9H,10H2,(H,25,26)
InChIKeyUGUYGWCJINQXHL-UHFFFAOYSA-N
XLogP5.64
TPSA89.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.23
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-chloro-3-[(4-chlorophenyl)methoxy]-2-(4-methylphenyl)chromen-4-one
CID 7746678
6-chloro-2-(4-chlorophenyl)-3-[(3-chlorophenyl)methoxy]chromen-4-one
CID 21000417
methyl 5-[[6-chloro-2-(furan-2-yl)-4-oxochromen-3-yl]oxymethyl]furan-2-carboxylate
CID 21000699
(2S)-2-[6-chloro-2-(4-chlorophenyl)-4-oxochromen-3-yl]oxypropanoic acid
CID 7747088
3-[(6-chloro-4-oxo-2-phenylchromen-3-yl)oxymethyl]benzoate
CID 7746624
6-chloro-3-[(2,4-dichlorophenyl)methoxy]-2-phenylchromen-4-one
CID 21000206
2-(4-chlorophenyl)-3-[(4-chlorophenyl)methoxy]-6,7-dimethylchromen-4-one
CID 20999721
6-chloro-3-ethoxy-2-(4-methylphenyl)chromen-4-one
CID 7746663
6-chloro-2-(furan-3-yl)-3-phenylmethoxychromen-4-one
CID 102287336
6-chloro-2-(3,4-dimethoxyphenyl)-3-[(4-methylphenyl)methoxy]chromen-4-one
CID 21000610
5-[(6-chloro-4-oxo-2-phenylchromen-3-yl)oxymethyl]-N-hydroxythiophene-2-carboxamide
CID 175508448
5-[(2,5-dichlorophenoxy)methyl]furan-2-carboxylic acid
CID 725870

Frequently Asked Questions

What is the IUPAC name of 5-[[6-chloro-2-(4-chlorophenyl)-4-oxochromen-3-yl]oxymethyl]furan-2-carboxylic acid?
The IUPAC name of 5-[[6-chloro-2-(4-chlorophenyl)-4-oxochromen-3-yl]oxymethyl]furan-2-carboxylic acid (CID 21000428) is 5-[[6-chloro-2-(4-chlorophenyl)-4-oxochromen-3-yl]oxymethyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[[6-chloro-2-(4-chlorophenyl)-4-oxochromen-3-yl]oxymethyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[[6-chloro-2-(4-chlorophenyl)-4-oxochromen-3-yl]oxymethyl]furan-2-carboxylic acid is O=C(O)c1ccc(COc2c(-c3ccc(Cl)cc3)oc3ccc(Cl)cc3c2=O)o1.
What is the InChIKey of 5-[[6-chloro-2-(4-chlorophenyl)-4-oxochromen-3-yl]oxymethyl]furan-2-carboxylic acid?
The InChIKey is UGUYGWCJINQXHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12Cl2O6/c22-12-3-1-11(2-4-12)19-20(27-10-14-6-8-17(28-14)21(25)26)18(24)15-9-13(23)5-7-16(15)29-19/h1-9H,10H2,(H,25,26).
What are the key properties of 5-[[6-chloro-2-(4-chlorophenyl)-4-oxochromen-3-yl]oxymethyl]furan-2-carboxylic acid?
5-[[6-chloro-2-(4-chlorophenyl)-4-oxochromen-3-yl]oxymethyl]furan-2-carboxylic acid has a molecular weight of 431.23 g/mol, XLogP of 5.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-chloro-2-(4-chlorophenyl)-4-oxochromen-3-yl]oxymethyl]furan-2-carboxylic acid is sourced from PubChem (CID 21000428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).