2-(21,22,23,24-tetrahydroporphyrin-5-yl)benzoic acid

C27H20N4O2 — CID 91223225

IUPAC2-(21,22,23,24-tetrahydroporphyrin-5-yl)benzoic acid
SMILESO=C(O)c1ccccc1C1=c2ccc([nH]2)=Cc2ccc([nH]2)C=c2ccc([nH]2)=Cc2ccc1[nH]2
InChIInChI=1S/C27H20N4O2/c32-27(33)23-4-2-1-3-22(23)26-24-11-9-20(30-24)14-18-7-5-16(28-18)13-17-6-8-19(29-17)15-21-10-12-25(26)31-21/h1-15,28-31H,(H,32,33)
InChIKeyOHMXRSLRUHPSMG-UHFFFAOYSA-N
MW432.48 g/mol
LogP1.74
Rot. Bonds2

About 2-(21,22,23,24-tetrahydroporphyrin-5-yl)benzoic acid

2-(21,22,23,24-tetrahydroporphyrin-5-yl)benzoic acid (PubChem CID 91223225) has the molecular formula C27H20N4O2 and a molecular weight of 432.48 g/mol. Its IUPAC name is 2-(21,22,23,24-tetrahydroporphyrin-5-yl)benzoic acid.

Molecular Properties

Compound Name2-(21,22,23,24-tetrahydroporphyrin-5-yl)benzoic acid
PubChem CID91223225
Molecular FormulaC27H20N4O2
Molecular Weight432.48 g/mol
Exact Mass432.16
IUPAC Name2-(21,22,23,24-tetrahydroporphyrin-5-yl)benzoic acid
SMILESO=C(O)c1ccccc1C1=c2ccc([nH]2)=Cc2ccc([nH]2)C=c2ccc([nH]2)=Cc2ccc1[nH]2
InChIInChI=1S/C27H20N4O2/c32-27(33)23-4-2-1-3-22(23)26-24-11-9-20(30-24)14-18-7-5-16(28-18)13-17-6-8-19(29-17)15-21-10-12-25(26)31-21/h1-15,28-31H,(H,32,33)
InChIKeyOHMXRSLRUHPSMG-UHFFFAOYSA-N
XLogP1.74
TPSA100.46 Ų
H-Bond Donors5
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 51.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 101

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Related Compounds

2-(2-carboxyphenyl)benzoic acid;cobalt
CID 159898458
2-[3,5-bis(2-carboxyphenyl)phenyl]benzoic acid
CID 21428532
2,5-bis(2-carboxyphenyl)terephthalic acid
CID 15619214
2-(10,20-diphenyl-21,22,23,24-tetrahydroporphyrin-5-yl)ethynyl-trimethylsilane
CID 57249798
2-(1-hydroxy-3-oxoinden-2-yl)benzoic acid
CID 138601815
4-[10-(4-hydroxy-3-nitrophenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]-2-nitrophenol;hydrochloride
CID 172781055
benzene-1,2,4,5-tetracarboxylic acid;phthalic acid
CID 174433443
2-(2-carboxyphenyl)benzene-1,3-dicarboxylic acid
CID 101121393
2-(5-phenyl-4-pyridin-4-yl-1H-pyrrol-2-yl)benzoic acid
CID 18939010
acetylene;2-phenylbenzoic acid
CID 67726329
2-[2-(2-phenylphenyl)phenyl]benzoic acid
CID 141238749
5-(2-carboxyphenyl)benzene-1,3-dicarboxylic acid
CID 53218447

Frequently Asked Questions

What is the IUPAC name of 2-(21,22,23,24-tetrahydroporphyrin-5-yl)benzoic acid?
The IUPAC name of 2-(21,22,23,24-tetrahydroporphyrin-5-yl)benzoic acid (CID 91223225) is 2-(21,22,23,24-tetrahydroporphyrin-5-yl)benzoic acid.
What is the SMILES notation for 2-(21,22,23,24-tetrahydroporphyrin-5-yl)benzoic acid?
The canonical SMILES for 2-(21,22,23,24-tetrahydroporphyrin-5-yl)benzoic acid is O=C(O)c1ccccc1C1=c2ccc([nH]2)=Cc2ccc([nH]2)C=c2ccc([nH]2)=Cc2ccc1[nH]2.
What is the InChIKey of 2-(21,22,23,24-tetrahydroporphyrin-5-yl)benzoic acid?
The InChIKey is OHMXRSLRUHPSMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N4O2/c32-27(33)23-4-2-1-3-22(23)26-24-11-9-20(30-24)14-18-7-5-16(28-18)13-17-6-8-19(29-17)15-21-10-12-25(26)31-21/h1-15,28-31H,(H,32,33).
What are the key properties of 2-(21,22,23,24-tetrahydroporphyrin-5-yl)benzoic acid?
2-(21,22,23,24-tetrahydroporphyrin-5-yl)benzoic acid has a molecular weight of 432.48 g/mol, XLogP of 1.74, 2 rotatable bonds, 5 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(21,22,23,24-tetrahydroporphyrin-5-yl)benzoic acid is sourced from PubChem (CID 91223225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).