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

C38H50O4 — CID 139627166

IUPAC3,3-bis(4-hydroxy-2-nonylphenyl)-2-benzofuran-1-one
SMILESCCCCCCCCCc1cc(O)ccc1C1(c2ccc(O)cc2CCCCCCCCC)OC(=O)c2ccccc21
InChIInChI=1S/C38H50O4/c1-3-5-7-9-11-13-15-19-29-27-31(39)23-25-34(29)38(36-22-18-17-21-33(36)37(41)42-38)35-26-24-32(40)28-30(35)20-16-14-12-10-8-6-4-2/h17-18,21-28,39-40H,3-16,19-20H2,1-2H3
InChIKeyOSBLXGRZZXKKMK-UHFFFAOYSA-N
MW570.81 g/mol
LogP10.15
Rot. Bonds18

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

3,3-bis(4-hydroxy-2-nonylphenyl)-2-benzofuran-1-one (PubChem CID 139627166) has the molecular formula C38H50O4 and a molecular weight of 570.81 g/mol. Its IUPAC name is 3,3-bis(4-hydroxy-2-nonylphenyl)-2-benzofuran-1-one.

Molecular Properties

Compound Name3,3-bis(4-hydroxy-2-nonylphenyl)-2-benzofuran-1-one
PubChem CID139627166
Molecular FormulaC38H50O4
Molecular Weight570.81 g/mol
Exact Mass570.37
IUPAC Name3,3-bis(4-hydroxy-2-nonylphenyl)-2-benzofuran-1-one
SMILESCCCCCCCCCc1cc(O)ccc1C1(c2ccc(O)cc2CCCCCCCCC)OC(=O)c2ccccc21
InChIInChI=1S/C38H50O4/c1-3-5-7-9-11-13-15-19-29-27-31(39)23-25-34(29)38(36-22-18-17-21-33(36)37(41)42-38)35-26-24-32(40)28-30(35)20-16-14-12-10-8-6-4-2/h17-18,21-28,39-40H,3-16,19-20H2,1-2H3
InChIKeyOSBLXGRZZXKKMK-UHFFFAOYSA-N
XLogP10.15
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.81
LogP ≤ 510.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;tetradecanoic acid
CID 89438548
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;ethanol
CID 66716560
(6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) octanoate
CID 130229809
3'-ethoxy-2',7'-dihexyl-6'-hydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 102394109
sodium;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;ethanol;hydride
CID 175533354
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;N,N-dimethylmethanamine
CID 174621018
N-(6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl)hexanamide
CID 177336949
cadmium;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 174867463
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;2-phenylethylbenzene
CID 68989148
trisodium;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;hydride
CID 173284967
acetic acid;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 2734982
3',6'-dihydroxy-2',7'-dipropylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 69249791

Frequently Asked Questions

What is the IUPAC name of 3,3-bis(4-hydroxy-2-nonylphenyl)-2-benzofuran-1-one?
The IUPAC name of 3,3-bis(4-hydroxy-2-nonylphenyl)-2-benzofuran-1-one (CID 139627166) is 3,3-bis(4-hydroxy-2-nonylphenyl)-2-benzofuran-1-one.
What is the SMILES notation for 3,3-bis(4-hydroxy-2-nonylphenyl)-2-benzofuran-1-one?
The canonical SMILES for 3,3-bis(4-hydroxy-2-nonylphenyl)-2-benzofuran-1-one is CCCCCCCCCc1cc(O)ccc1C1(c2ccc(O)cc2CCCCCCCCC)OC(=O)c2ccccc21.
What is the InChIKey of 3,3-bis(4-hydroxy-2-nonylphenyl)-2-benzofuran-1-one?
The InChIKey is OSBLXGRZZXKKMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H50O4/c1-3-5-7-9-11-13-15-19-29-27-31(39)23-25-34(29)38(36-22-18-17-21-33(36)37(41)42-38)35-26-24-32(40)28-30(35)20-16-14-12-10-8-6-4-2/h17-18,21-28,39-40H,3-16,19-20H2,1-2H3.
What are the key properties of 3,3-bis(4-hydroxy-2-nonylphenyl)-2-benzofuran-1-one?
3,3-bis(4-hydroxy-2-nonylphenyl)-2-benzofuran-1-one has a molecular weight of 570.81 g/mol, XLogP of 10.15, 18 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-nonylphenyl)-2-benzofuran-1-one is sourced from PubChem (CID 139627166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).