[7-(3,4-dimethoxybenzoyl)oxy-9-methyl-9H-fluoren-2-yl] 3-hydroxy-4-methoxybenzoate

C31H26O8 — CID 122419874

IUPAC[7-(3,4-dimethoxybenzoyl)oxy-9-methyl-9H-fluoren-2-yl] 3-hydroxy-4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc3c(c2)C(C)c2cc(OC(=O)c4ccc(OC)c(OC)c4)ccc2-3)cc1O
InChIInChI=1S/C31H26O8/c1-17-24-15-20(38-30(33)18-5-11-27(35-2)26(32)13-18)7-9-22(24)23-10-8-21(16-25(17)23)39-31(34)19-6-12-28(36-3)29(14-19)37-4/h5-17,32H,1-4H3
InChIKeyGBGIZJTWCRGEIG-UHFFFAOYSA-N
MW526.54 g/mol
LogP5.99
Rot. Bonds7

About [7-(3,4-dimethoxybenzoyl)oxy-9-methyl-9H-fluoren-2-yl] 3-hydroxy-4-methoxybenzoate

[7-(3,4-dimethoxybenzoyl)oxy-9-methyl-9H-fluoren-2-yl] 3-hydroxy-4-methoxybenzoate (PubChem CID 122419874) has the molecular formula C31H26O8 and a molecular weight of 526.54 g/mol. Its IUPAC name is [7-(3,4-dimethoxybenzoyl)oxy-9-methyl-9H-fluoren-2-yl] 3-hydroxy-4-methoxybenzoate.

Molecular Properties

Compound Name[7-(3,4-dimethoxybenzoyl)oxy-9-methyl-9H-fluoren-2-yl] 3-hydroxy-4-methoxybenzoate
PubChem CID122419874
Molecular FormulaC31H26O8
Molecular Weight526.54 g/mol
Exact Mass526.16
IUPAC Name[7-(3,4-dimethoxybenzoyl)oxy-9-methyl-9H-fluoren-2-yl] 3-hydroxy-4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc3c(c2)C(C)c2cc(OC(=O)c4ccc(OC)c(OC)c4)ccc2-3)cc1O
InChIInChI=1S/C31H26O8/c1-17-24-15-20(38-30(33)18-5-11-27(35-2)26(32)13-18)7-9-22(24)23-10-8-21(16-25(17)23)39-31(34)19-6-12-28(36-3)29(14-19)37-4/h5-17,32H,1-4H3
InChIKeyGBGIZJTWCRGEIG-UHFFFAOYSA-N
XLogP5.99
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.54
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(3,4-dimethylphenyl) 3,4-dimethoxybenzoate
CID 723808
[4-(4-methoxybenzoyl)oxyphenyl] 3,4-dimethoxybenzoate
CID 144750223
[3-chloro-4-(3,4-dimethoxybenzoyl)oxyphenyl] 3,4-dimethoxybenzoate
CID 994063
[3,4-bis[(4-hydroxy-3-methoxybenzoyl)oxy]phenyl] 4-hydroxy-3-methoxybenzoate
CID 101473497
(3-oxo-1-benzofuran-6-yl) 3,4-dimethoxybenzoate
CID 732048
4-[7-(2-fluoroprop-2-enoyloxy)-9-methyl-9H-fluorene-2-carbonyl]oxybenzoic acid
CID 139408972
(2-acetyl-5-methoxyphenyl) 3,4-dimethoxybenzoate
CID 889085
butyl 3-hydroxy-4-methoxybenzoate
CID 79556295
[9-methyl-7-[4-[4-(oxiran-2-yl)butoxy]benzoyl]oxy-9H-fluoren-2-yl] 4-[4-(oxiran-2-yl)butoxy]benzoate
CID 58776340
[4-(2-methoxy-2-oxoethyl)phenyl] 3,4-dimethoxybenzoate
CID 51536723
(3-formylphenyl) 3,4-dimethoxybenzoate
CID 40560630
[4-(4-butanoyloxyphenoxy)carbonylphenyl] 3,4-dimethoxybenzoate
CID 144750312

Frequently Asked Questions

What is the IUPAC name of [7-(3,4-dimethoxybenzoyl)oxy-9-methyl-9H-fluoren-2-yl] 3-hydroxy-4-methoxybenzoate?
The IUPAC name of [7-(3,4-dimethoxybenzoyl)oxy-9-methyl-9H-fluoren-2-yl] 3-hydroxy-4-methoxybenzoate (CID 122419874) is [7-(3,4-dimethoxybenzoyl)oxy-9-methyl-9H-fluoren-2-yl] 3-hydroxy-4-methoxybenzoate.
What is the SMILES notation for [7-(3,4-dimethoxybenzoyl)oxy-9-methyl-9H-fluoren-2-yl] 3-hydroxy-4-methoxybenzoate?
The canonical SMILES for [7-(3,4-dimethoxybenzoyl)oxy-9-methyl-9H-fluoren-2-yl] 3-hydroxy-4-methoxybenzoate is COc1ccc(C(=O)Oc2ccc3c(c2)C(C)c2cc(OC(=O)c4ccc(OC)c(OC)c4)ccc2-3)cc1O.
What is the InChIKey of [7-(3,4-dimethoxybenzoyl)oxy-9-methyl-9H-fluoren-2-yl] 3-hydroxy-4-methoxybenzoate?
The InChIKey is GBGIZJTWCRGEIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26O8/c1-17-24-15-20(38-30(33)18-5-11-27(35-2)26(32)13-18)7-9-22(24)23-10-8-21(16-25(17)23)39-31(34)19-6-12-28(36-3)29(14-19)37-4/h5-17,32H,1-4H3.
What are the key properties of [7-(3,4-dimethoxybenzoyl)oxy-9-methyl-9H-fluoren-2-yl] 3-hydroxy-4-methoxybenzoate?
[7-(3,4-dimethoxybenzoyl)oxy-9-methyl-9H-fluoren-2-yl] 3-hydroxy-4-methoxybenzoate has a molecular weight of 526.54 g/mol, XLogP of 5.99, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(3,4-dimethoxybenzoyl)oxy-9-methyl-9H-fluoren-2-yl] 3-hydroxy-4-methoxybenzoate is sourced from PubChem (CID 122419874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).