9,9-bis(2-phenylmethoxyethyl)fluorene-2-carboxylic acid

C32H30O4 — CID 86067047

IUPAC9,9-bis(2-phenylmethoxyethyl)fluorene-2-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(CCOCc1ccccc1)(CCOCc1ccccc1)c1ccccc1-2
InChIInChI=1S/C32H30O4/c33-31(34)26-15-16-28-27-13-7-8-14-29(27)32(30(28)21-26,17-19-35-22-24-9-3-1-4-10-24)18-20-36-23-25-11-5-2-6-12-25/h1-16,21H,17-20,22-23H2,(H,33,34)
InChIKeyQKRLHLAJXUDJQC-UHFFFAOYSA-N
MW478.59 g/mol
LogP6.87
Rot. Bonds11

About 9,9-bis(2-phenylmethoxyethyl)fluorene-2-carboxylic acid

9,9-bis(2-phenylmethoxyethyl)fluorene-2-carboxylic acid (PubChem CID 86067047) has the molecular formula C32H30O4 and a molecular weight of 478.59 g/mol. Its IUPAC name is 9,9-bis(2-phenylmethoxyethyl)fluorene-2-carboxylic acid.

Molecular Properties

Compound Name9,9-bis(2-phenylmethoxyethyl)fluorene-2-carboxylic acid
PubChem CID86067047
Molecular FormulaC32H30O4
Molecular Weight478.59 g/mol
Exact Mass478.21
IUPAC Name9,9-bis(2-phenylmethoxyethyl)fluorene-2-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(CCOCc1ccccc1)(CCOCc1ccccc1)c1ccccc1-2
InChIInChI=1S/C32H30O4/c33-31(34)26-15-16-28-27-13-7-8-14-29(27)32(30(28)21-26,17-19-35-22-24-9-3-1-4-10-24)18-20-36-23-25-11-5-2-6-12-25/h1-16,21H,17-20,22-23H2,(H,33,34)
InChIKeyQKRLHLAJXUDJQC-UHFFFAOYSA-N
XLogP6.87
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.59
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2-phenylethoxymethyl)benzoic acid
CID 28994595
9,9-bis[[4-(1-hydroxycyclohexanecarbonyl)phenyl]methyl]fluorene-2-carboxylic acid
CID 163702231
9,9-dihexylfluorene-2,7-dicarboxylic acid
CID 23089428
9-(methoxymethyl)-9-methylfluorene-2-carboxylic acid
CID 91104459
benzyl (4E)-4-acetyloxyimino-5-(9,9-dipropylfluoren-2-yl)-5-oxopentanoate
CID 122597218
4-(2-phenylmethoxyethoxy)benzoic acid
CID 43532261
1,3-bis(9,9-dihexylfluoren-2-yl)propane-1,3-dione
CID 141179723
1-(9,9-diethylfluoren-2-yl)propan-1-one
CID 122485363
[(E)-[2-[9,9-bis(2-phenylethyl)fluoren-2-yl]-1-(2-methylphenyl)-2-oxoethylidene]amino] acetate
CID 122597232
[(E)-[1-[9,9-bis(2-phenylethyl)fluoren-2-yl]-3-(3-methylphenyl)-1-oxopropan-2-ylidene]amino] acetate
CID 134453811
2-bromo-1-(9,9-dibutylfluoren-2-yl)propan-1-one
CID 155647575
4-(phenylmethoxymethoxy)benzoic acid
CID 102939337

Frequently Asked Questions

What is the IUPAC name of 9,9-bis(2-phenylmethoxyethyl)fluorene-2-carboxylic acid?
The IUPAC name of 9,9-bis(2-phenylmethoxyethyl)fluorene-2-carboxylic acid (CID 86067047) is 9,9-bis(2-phenylmethoxyethyl)fluorene-2-carboxylic acid.
What is the SMILES notation for 9,9-bis(2-phenylmethoxyethyl)fluorene-2-carboxylic acid?
The canonical SMILES for 9,9-bis(2-phenylmethoxyethyl)fluorene-2-carboxylic acid is O=C(O)c1ccc2c(c1)C(CCOCc1ccccc1)(CCOCc1ccccc1)c1ccccc1-2.
What is the InChIKey of 9,9-bis(2-phenylmethoxyethyl)fluorene-2-carboxylic acid?
The InChIKey is QKRLHLAJXUDJQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30O4/c33-31(34)26-15-16-28-27-13-7-8-14-29(27)32(30(28)21-26,17-19-35-22-24-9-3-1-4-10-24)18-20-36-23-25-11-5-2-6-12-25/h1-16,21H,17-20,22-23H2,(H,33,34).
What are the key properties of 9,9-bis(2-phenylmethoxyethyl)fluorene-2-carboxylic acid?
9,9-bis(2-phenylmethoxyethyl)fluorene-2-carboxylic acid has a molecular weight of 478.59 g/mol, XLogP of 6.87, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-bis(2-phenylmethoxyethyl)fluorene-2-carboxylic acid is sourced from PubChem (CID 86067047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).