5-[9-(3-carboxy-4-methoxyphenyl)-2,7-dimethylfluoren-9-yl]-2-methoxybenzoic acid

C31H26O6 — CID 59184145

IUPAC5-[9-(3-carboxy-4-methoxyphenyl)-2,7-dimethylfluoren-9-yl]-2-methoxybenzoic acid
SMILESCOc1ccc(C2(c3ccc(OC)c(C(=O)O)c3)c3cc(C)ccc3-c3ccc(C)cc32)cc1C(=O)O
InChIInChI=1S/C31H26O6/c1-17-5-9-21-22-10-6-18(2)14-26(22)31(25(21)13-17,19-7-11-27(36-3)23(15-19)29(32)33)20-8-12-28(37-4)24(16-20)30(34)35/h5-16H,1-4H3,(H,32,33)(H,34,35)
InChIKeyYCLKYMQHYNQNSU-UHFFFAOYSA-N
MW494.54 g/mol
LogP6.08
Rot. Bonds6

About 5-[9-(3-carboxy-4-methoxyphenyl)-2,7-dimethylfluoren-9-yl]-2-methoxybenzoic acid

5-[9-(3-carboxy-4-methoxyphenyl)-2,7-dimethylfluoren-9-yl]-2-methoxybenzoic acid (PubChem CID 59184145) has the molecular formula C31H26O6 and a molecular weight of 494.54 g/mol. Its IUPAC name is 5-[9-(3-carboxy-4-methoxyphenyl)-2,7-dimethylfluoren-9-yl]-2-methoxybenzoic acid.

Molecular Properties

Compound Name5-[9-(3-carboxy-4-methoxyphenyl)-2,7-dimethylfluoren-9-yl]-2-methoxybenzoic acid
PubChem CID59184145
Molecular FormulaC31H26O6
Molecular Weight494.54 g/mol
Exact Mass494.17
IUPAC Name5-[9-(3-carboxy-4-methoxyphenyl)-2,7-dimethylfluoren-9-yl]-2-methoxybenzoic acid
SMILESCOc1ccc(C2(c3ccc(OC)c(C(=O)O)c3)c3cc(C)ccc3-c3ccc(C)cc32)cc1C(=O)O
InChIInChI=1S/C31H26O6/c1-17-5-9-21-22-10-6-18(2)14-26(22)31(25(21)13-17,19-7-11-27(36-3)23(15-19)29(32)33)20-8-12-28(37-4)24(16-20)30(34)35/h5-16H,1-4H3,(H,32,33)(H,34,35)
InChIKeyYCLKYMQHYNQNSU-UHFFFAOYSA-N
XLogP6.08
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.54
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-[9-(3-carboxy-4-methoxyphenyl)-2,7-dimethylfluoren-9-yl]-2-methoxybenzoic acid with MolForge

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Related Compounds

9-(4-methoxyphenyl)-2,7-dimethyl-9-(4-methylphenyl)fluorene
CID 59982767
cesium;2-(2-methoxyethoxy)-5-[9-[4-(2-methoxyethoxy)-3-(oxomethyl)phenyl]-2,7-dimethylfluoren-9-yl]benzoate;hydroxide
CID 167427973
5-[9-(4-carboxybutyl)-2,7-dimethylfluoren-9-yl]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoic acid
CID 153278368
9,9-bis(3,4-dimethoxyphenyl)-2,7-dimethylfluorene;9,9-bis(3-methoxyphenyl)-2,7-dimethylfluorene;ethyl 5-[9-(3-ethoxycarbonyl-4-methoxyphenyl)-2,7-dimethylfluoren-9-yl]-2-methoxybenzoate;ethyl 3-[9-(3-ethoxycarbonylphenyl)-2,7-dimethylfluoren-9-yl]benzoate;ethyl 4-[9-(4-ethoxycarbonylphenyl)-2,7-dimethylfluoren-9-yl]benzoate
CID 159613089
2-[(2-methoxy-5-methylphenyl)methoxy]-5-methylbenzoic acid
CID 45447311
2-methoxy-5-(3-methylbenzoyl)benzoic acid
CID 22917219
9-(3,5-dimethylphenyl)-2,7-dimethyl-9-(4-methylphenyl)fluorene
CID 158311989
ethane;(2-methoxy-5-methylphenyl)-phosphanylmethanone
CID 142095957
2',7'-dimethoxy-2,7-dimethyl-9,9'-spirobi[fluorene]
CID 170925493
2-aminooxy-5-methylbenzoic acid
CID 154678313
1-(2-methoxy-5-methylphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 83487485
[4-[9-[4-methoxy-3-(4-methylphenyl)phenyl]fluoren-9-yl]-2-(4-methylphenyl)phenyl] benzoate
CID 58752871

Frequently Asked Questions

What is the IUPAC name of 5-[9-(3-carboxy-4-methoxyphenyl)-2,7-dimethylfluoren-9-yl]-2-methoxybenzoic acid?
The IUPAC name of 5-[9-(3-carboxy-4-methoxyphenyl)-2,7-dimethylfluoren-9-yl]-2-methoxybenzoic acid (CID 59184145) is 5-[9-(3-carboxy-4-methoxyphenyl)-2,7-dimethylfluoren-9-yl]-2-methoxybenzoic acid.
What is the SMILES notation for 5-[9-(3-carboxy-4-methoxyphenyl)-2,7-dimethylfluoren-9-yl]-2-methoxybenzoic acid?
The canonical SMILES for 5-[9-(3-carboxy-4-methoxyphenyl)-2,7-dimethylfluoren-9-yl]-2-methoxybenzoic acid is COc1ccc(C2(c3ccc(OC)c(C(=O)O)c3)c3cc(C)ccc3-c3ccc(C)cc32)cc1C(=O)O.
What is the InChIKey of 5-[9-(3-carboxy-4-methoxyphenyl)-2,7-dimethylfluoren-9-yl]-2-methoxybenzoic acid?
The InChIKey is YCLKYMQHYNQNSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26O6/c1-17-5-9-21-22-10-6-18(2)14-26(22)31(25(21)13-17,19-7-11-27(36-3)23(15-19)29(32)33)20-8-12-28(37-4)24(16-20)30(34)35/h5-16H,1-4H3,(H,32,33)(H,34,35).
What are the key properties of 5-[9-(3-carboxy-4-methoxyphenyl)-2,7-dimethylfluoren-9-yl]-2-methoxybenzoic acid?
5-[9-(3-carboxy-4-methoxyphenyl)-2,7-dimethylfluoren-9-yl]-2-methoxybenzoic acid has a molecular weight of 494.54 g/mol, XLogP of 6.08, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[9-(3-carboxy-4-methoxyphenyl)-2,7-dimethylfluoren-9-yl]-2-methoxybenzoic acid is sourced from PubChem (CID 59184145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).