2-[3-(2-carboxyphenyl)-1H-phenalen-1-yl]benzoic acid

C27H18O4 — CID 174735399

IUPAC2-[3-(2-carboxyphenyl)-1H-phenalen-1-yl]benzoic acid
SMILESO=C(O)c1ccccc1C1=CC(c2ccccc2C(=O)O)c2cccc3cccc1c23
InChIInChI=1S/C27H18O4/c28-26(29)21-11-3-1-9-17(21)23-15-24(18-10-2-4-12-22(18)27(30)31)20-14-6-8-16-7-5-13-19(23)25(16)20/h1-15,23H,(H,28,29)(H,30,31)
InChIKeyVZGTXSNIUYJRRV-UHFFFAOYSA-N
MW406.44 g/mol
LogP5.81
Rot. Bonds4

About 2-[3-(2-carboxyphenyl)-1H-phenalen-1-yl]benzoic acid

2-[3-(2-carboxyphenyl)-1H-phenalen-1-yl]benzoic acid (PubChem CID 174735399) has the molecular formula C27H18O4 and a molecular weight of 406.44 g/mol. Its IUPAC name is 2-[3-(2-carboxyphenyl)-1H-phenalen-1-yl]benzoic acid.

Molecular Properties

Compound Name2-[3-(2-carboxyphenyl)-1H-phenalen-1-yl]benzoic acid
PubChem CID174735399
Molecular FormulaC27H18O4
Molecular Weight406.44 g/mol
Exact Mass406.12
IUPAC Name2-[3-(2-carboxyphenyl)-1H-phenalen-1-yl]benzoic acid
SMILESO=C(O)c1ccccc1C1=CC(c2ccccc2C(=O)O)c2cccc3cccc1c23
InChIInChI=1S/C27H18O4/c28-26(29)21-11-3-1-9-17(21)23-15-24(18-10-2-4-12-22(18)27(30)31)20-14-6-8-16-7-5-13-19(23)25(16)20/h1-15,23H,(H,28,29)(H,30,31)
InChIKeyVZGTXSNIUYJRRV-UHFFFAOYSA-N
XLogP5.81
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.44
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-carboxyphenyl)benzene-1,3-dicarboxylic acid
CID 101121393
benzene;naphthalene-1,8-dicarboxylic acid
CID 174823001
2-(8-bromonaphthalen-1-yl)benzoic acid
CID 102060939
2-(9H-fluoren-9-yl)benzoic acid
CID 12794496
naphthalene-1,8-dicarboxylic acid;silver
CID 91865760
1H-phenalene-1,3-dicarboxylic acid
CID 70402978
2-(2-carboxyphenyl)benzoic acid;cobalt
CID 159898458
sodium;hydride;naphthalene-1,8-dicarboxylic acid
CID 175149963
coronene;phthalic acid
CID 174757958
naphthalene;phthalic acid
CID 158069637
2-[3,5-bis(2-carboxyphenyl)phenyl]benzoic acid
CID 21428532
2,5-bis(2-carboxyphenyl)terephthalic acid
CID 15619214

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-carboxyphenyl)-1H-phenalen-1-yl]benzoic acid?
The IUPAC name of 2-[3-(2-carboxyphenyl)-1H-phenalen-1-yl]benzoic acid (CID 174735399) is 2-[3-(2-carboxyphenyl)-1H-phenalen-1-yl]benzoic acid.
What is the SMILES notation for 2-[3-(2-carboxyphenyl)-1H-phenalen-1-yl]benzoic acid?
The canonical SMILES for 2-[3-(2-carboxyphenyl)-1H-phenalen-1-yl]benzoic acid is O=C(O)c1ccccc1C1=CC(c2ccccc2C(=O)O)c2cccc3cccc1c23.
What is the InChIKey of 2-[3-(2-carboxyphenyl)-1H-phenalen-1-yl]benzoic acid?
The InChIKey is VZGTXSNIUYJRRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18O4/c28-26(29)21-11-3-1-9-17(21)23-15-24(18-10-2-4-12-22(18)27(30)31)20-14-6-8-16-7-5-13-19(23)25(16)20/h1-15,23H,(H,28,29)(H,30,31).
What are the key properties of 2-[3-(2-carboxyphenyl)-1H-phenalen-1-yl]benzoic acid?
2-[3-(2-carboxyphenyl)-1H-phenalen-1-yl]benzoic acid has a molecular weight of 406.44 g/mol, XLogP of 5.81, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-carboxyphenyl)-1H-phenalen-1-yl]benzoic acid is sourced from PubChem (CID 174735399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).