2-[8-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-4-oxofuro[2,3-h]chromen-9-yl]acetic acid

C27H19ClO7 — CID 171038263

IUPAC2-[8-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-4-oxofuro[2,3-h]chromen-9-yl]acetic acid
SMILESCOc1ccc(-c2coc3c(ccc4oc(-c5ccc(Cl)cc5)c(CC(=O)O)c43)c2=O)cc1OC
InChIInChI=1S/C27H19ClO7/c1-32-20-9-5-15(11-22(20)33-2)19-13-34-27-17(25(19)31)8-10-21-24(27)18(12-23(29)30)26(35-21)14-3-6-16(28)7-4-14/h3-11,13H,12H2,1-2H3,(H,29,30)
InChIKeyMJCRGQBLQNWXTC-UHFFFAOYSA-N
MW490.90 g/mol
LogP6.17
Rot. Bonds6

About 2-[8-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-4-oxofuro[2,3-h]chromen-9-yl]acetic acid

2-[8-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-4-oxofuro[2,3-h]chromen-9-yl]acetic acid (PubChem CID 171038263) has the molecular formula C27H19ClO7 and a molecular weight of 490.90 g/mol. Its IUPAC name is 2-[8-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-4-oxofuro[2,3-h]chromen-9-yl]acetic acid.

Molecular Properties

Compound Name2-[8-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-4-oxofuro[2,3-h]chromen-9-yl]acetic acid
PubChem CID171038263
Molecular FormulaC27H19ClO7
Molecular Weight490.90 g/mol
Exact Mass490.08
IUPAC Name2-[8-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-4-oxofuro[2,3-h]chromen-9-yl]acetic acid
SMILESCOc1ccc(-c2coc3c(ccc4oc(-c5ccc(Cl)cc5)c(CC(=O)O)c43)c2=O)cc1OC
InChIInChI=1S/C27H19ClO7/c1-32-20-9-5-15(11-22(20)33-2)19-13-34-27-17(25(19)31)8-10-21-24(27)18(12-23(29)30)26(35-21)14-3-6-16(28)7-4-14/h3-11,13H,12H2,1-2H3,(H,29,30)
InChIKeyMJCRGQBLQNWXTC-UHFFFAOYSA-N
XLogP6.17
TPSA99.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.90
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[8-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-4-oxofuro[2,3-h]chromen-9-yl]acetic acid with MolForge

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Related Compounds

3-(3,4-dimethoxyphenyl)-7,8-dimethoxychromen-4-one
CID 638205
2-[5-hydroxy-3-(4-hydroxyphenyl)-8-(4-methoxyphenyl)-4-oxofuro[2,3-h]chromen-9-yl]acetic acid
CID 135638908
3-(3,4-dimethoxyphenyl)-6,7-dimethoxychromen-4-one
CID 631176
3-(3,4-dimethoxyphenyl)-6,7,8-trimethoxychromen-4-one
CID 91973754
3,9-bis(3,4-dimethoxyphenyl)-5-hydroxypyrano[2,3-h]chromene-4,10-dione
CID 127051628
3-(3,4-dimethoxyphenyl)-6,7-dihydroxychromen-4-one
CID 21270169
2-[4-(7,8-dimethoxy-4-oxochromen-3-yl)phenoxy]acetic acid
CID 54135854
2-[7-(4-methoxyphenyl)-3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]furo[2,3-e][1]benzofuran-8-yl]acetic acid
CID 162938419
4-[5-[(10R)-3-(3,4-dimethoxyphenyl)-4,8-dioxo-9,10-dihydropyrano[2,3-f]chromen-10-yl]furan-2-yl]benzoic acid
CID 125122756
3-[(4-chlorophenyl)methoxy]-2-(3,4-dimethoxyphenyl)-6,7-dimethylchromen-4-one
CID 20999860
(10R)-10-(6-chloro-4-oxochromen-3-yl)-3-(3,4-dimethoxyphenyl)-5-hydroxy-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
CID 125122087
6-chloro-2-(3,4-dimethoxyphenyl)-3-[(4-methylphenyl)methoxy]chromen-4-one
CID 21000610

Frequently Asked Questions

What is the IUPAC name of 2-[8-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-4-oxofuro[2,3-h]chromen-9-yl]acetic acid?
The IUPAC name of 2-[8-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-4-oxofuro[2,3-h]chromen-9-yl]acetic acid (CID 171038263) is 2-[8-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-4-oxofuro[2,3-h]chromen-9-yl]acetic acid.
What is the SMILES notation for 2-[8-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-4-oxofuro[2,3-h]chromen-9-yl]acetic acid?
The canonical SMILES for 2-[8-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-4-oxofuro[2,3-h]chromen-9-yl]acetic acid is COc1ccc(-c2coc3c(ccc4oc(-c5ccc(Cl)cc5)c(CC(=O)O)c43)c2=O)cc1OC.
What is the InChIKey of 2-[8-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-4-oxofuro[2,3-h]chromen-9-yl]acetic acid?
The InChIKey is MJCRGQBLQNWXTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19ClO7/c1-32-20-9-5-15(11-22(20)33-2)19-13-34-27-17(25(19)31)8-10-21-24(27)18(12-23(29)30)26(35-21)14-3-6-16(28)7-4-14/h3-11,13H,12H2,1-2H3,(H,29,30).
What are the key properties of 2-[8-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-4-oxofuro[2,3-h]chromen-9-yl]acetic acid?
2-[8-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-4-oxofuro[2,3-h]chromen-9-yl]acetic acid has a molecular weight of 490.90 g/mol, XLogP of 6.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-4-oxofuro[2,3-h]chromen-9-yl]acetic acid is sourced from PubChem (CID 171038263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).