3,3-bis(4-hydroxy-2,3-dimethylphenyl)-2-benzofuran-1-one

C24H22O4 — CID 22946616

IUPAC3,3-bis(4-hydroxy-2,3-dimethylphenyl)-2-benzofuran-1-one
SMILESCc1c(O)ccc(C2(c3ccc(O)c(C)c3C)OC(=O)c3ccccc32)c1C
InChIInChI=1S/C24H22O4/c1-13-15(3)21(25)11-9-18(13)24(19-10-12-22(26)16(4)14(19)2)20-8-6-5-7-17(20)23(27)28-24/h5-12,25-26H,1-4H3
InChIKeyLQFTYPCBLBTZMZ-UHFFFAOYSA-N
MW374.44 g/mol
LogP4.79
Rot. Bonds2

About 3,3-bis(4-hydroxy-2,3-dimethylphenyl)-2-benzofuran-1-one

3,3-bis(4-hydroxy-2,3-dimethylphenyl)-2-benzofuran-1-one (PubChem CID 22946616) has the molecular formula C24H22O4 and a molecular weight of 374.44 g/mol. Its IUPAC name is 3,3-bis(4-hydroxy-2,3-dimethylphenyl)-2-benzofuran-1-one.

Molecular Properties

Compound Name3,3-bis(4-hydroxy-2,3-dimethylphenyl)-2-benzofuran-1-one
PubChem CID22946616
Molecular FormulaC24H22O4
Molecular Weight374.44 g/mol
Exact Mass374.15
IUPAC Name3,3-bis(4-hydroxy-2,3-dimethylphenyl)-2-benzofuran-1-one
SMILESCc1c(O)ccc(C2(c3ccc(O)c(C)c3C)OC(=O)c3ccccc32)c1C
InChIInChI=1S/C24H22O4/c1-13-15(3)21(25)11-9-18(13)24(19-10-12-22(26)16(4)14(19)2)20-8-6-5-7-17(20)23(27)28-24/h5-12,25-26H,1-4H3
InChIKeyLQFTYPCBLBTZMZ-UHFFFAOYSA-N
XLogP4.79
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3,3-bis(4-amino-2,3-dimethylphenyl)-2-benzofuran-1-one
CID 70116020
3,3-bis(2-amino-3,4-dimethylphenyl)-2-benzofuran-1-one
CID 21226353
CID 175876286
CID 175876286
acetic acid;(3',6'-dihydroxy-5'-mercurio-3-oxospiro[2-benzofuran-1,9'-xanthene]-4'-yl)mercury
CID 11979400
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;N,N-dimethylmethanamine
CID 174621018
cadmium;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 174867463
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;ethanol
CID 66716560
acetic acid;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 2734982
trisodium;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;hydride
CID 173284967
3,3-bis(2-hydroxynaphthalen-1-yl)-2-benzofuran-1-one
CID 71339065
acetyloxy-[5'-(acetyloxymercurio)-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4'-yl]mercury
CID 16683084
3-(3-(18F)fluoro-4-hydroxynaphthalen-1-yl)-3-(4-hydroxynaphthalen-1-yl)-2-benzofuran-1-one
CID 71556089

Frequently Asked Questions

What is the IUPAC name of 3,3-bis(4-hydroxy-2,3-dimethylphenyl)-2-benzofuran-1-one?
The IUPAC name of 3,3-bis(4-hydroxy-2,3-dimethylphenyl)-2-benzofuran-1-one (CID 22946616) is 3,3-bis(4-hydroxy-2,3-dimethylphenyl)-2-benzofuran-1-one.
What is the SMILES notation for 3,3-bis(4-hydroxy-2,3-dimethylphenyl)-2-benzofuran-1-one?
The canonical SMILES for 3,3-bis(4-hydroxy-2,3-dimethylphenyl)-2-benzofuran-1-one is Cc1c(O)ccc(C2(c3ccc(O)c(C)c3C)OC(=O)c3ccccc32)c1C.
What is the InChIKey of 3,3-bis(4-hydroxy-2,3-dimethylphenyl)-2-benzofuran-1-one?
The InChIKey is LQFTYPCBLBTZMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22O4/c1-13-15(3)21(25)11-9-18(13)24(19-10-12-22(26)16(4)14(19)2)20-8-6-5-7-17(20)23(27)28-24/h5-12,25-26H,1-4H3.
What are the key properties of 3,3-bis(4-hydroxy-2,3-dimethylphenyl)-2-benzofuran-1-one?
3,3-bis(4-hydroxy-2,3-dimethylphenyl)-2-benzofuran-1-one has a molecular weight of 374.44 g/mol, XLogP of 4.79, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(4-hydroxy-2,3-dimethylphenyl)-2-benzofuran-1-one is sourced from PubChem (CID 22946616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).