2-(2-carboxyphenyl)benzoate;1,10-phenanthrolin-10-ium

C26H18N2O4 — CID 139077377

IUPAC2-(2-carboxyphenyl)benzoate;1,10-phenanthrolin-10-ium
SMILESO=C([O-])c1ccccc1-c1ccccc1C(=O)O.c1cnc2c(c1)ccc1ccc[nH+]c12
InChIInChI=1S/C14H10O4.C12H8N2/c15-13(16)11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(17)18;1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H,(H,15,16)(H,17,18);1-8H
InChIKeyUASLPSSZJPSBSM-UHFFFAOYSA-N
MW422.44 g/mol
LogP3.62
Rot. Bonds3

About 2-(2-carboxyphenyl)benzoate;1,10-phenanthrolin-10-ium

2-(2-carboxyphenyl)benzoate;1,10-phenanthrolin-10-ium (PubChem CID 139077377) has the molecular formula C26H18N2O4 and a molecular weight of 422.44 g/mol. Its IUPAC name is 2-(2-carboxyphenyl)benzoate;1,10-phenanthrolin-10-ium.

Molecular Properties

Compound Name2-(2-carboxyphenyl)benzoate;1,10-phenanthrolin-10-ium
PubChem CID139077377
Molecular FormulaC26H18N2O4
Molecular Weight422.44 g/mol
Exact Mass422.13
IUPAC Name2-(2-carboxyphenyl)benzoate;1,10-phenanthrolin-10-ium
SMILESO=C([O-])c1ccccc1-c1ccccc1C(=O)O.c1cnc2c(c1)ccc1ccc[nH+]c12
InChIInChI=1S/C14H10O4.C12H8N2/c15-13(16)11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(17)18;1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H,(H,15,16)(H,17,18);1-8H
InChIKeyUASLPSSZJPSBSM-UHFFFAOYSA-N
XLogP3.62
TPSA104.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

4-(8-(3-Nitrophenyl)-(1,7)naphthyridin-6-yl)benzoic acid
CID 9999276
ER-34617
CID 9907650
US9682968, Example-25a (+)
CID 90466447
1H-Indole-6-carboxylic acid, 3-cyclohexyl-2-(2-pyridinyl)-
CID 514285
2-([1,1'-Biphenyl]-4-yl)-3-methyl-1,7-naphthyridine-4-carboxylic acid
CID 133107895
6-(4-Carboxyphenyl)-8-(3-cyanophenyl)-1,7-naphthyridine
CID 9928390
4-[5-(5,5,8,8-Tetramethyl-5,6,7,8-tetrahydro-quinoxalin-2-yl)-1H-pyrrol-3-yl]-benzoic acid
CID 10643199
5-(4-Fluorophenyl)benzo[c][2,6]naphthyridine-8-carboxylic acid
CID 25252842
5-(3-Fluorophenyl)benzo[c][2,6]naphthyridine-8-carboxylic acid
CID 25252992
5-(2-Fluorophenyl)benzo[c][2,6]naphthyridine-8-carboxylic acid
CID 25252995
5-Phenylbenzo[c][2,6]naphthyridine-8-carboxylic acid
CID 25253303
5-(3-Aminophenyl)benzo[c][2,6]naphthyridine-8-carboxylic acid
CID 25253460

Frequently Asked Questions

What is the IUPAC name of 2-(2-carboxyphenyl)benzoate;1,10-phenanthrolin-10-ium?
The IUPAC name of 2-(2-carboxyphenyl)benzoate;1,10-phenanthrolin-10-ium (CID 139077377) is 2-(2-carboxyphenyl)benzoate;1,10-phenanthrolin-10-ium.
What is the SMILES notation for 2-(2-carboxyphenyl)benzoate;1,10-phenanthrolin-10-ium?
The canonical SMILES for 2-(2-carboxyphenyl)benzoate;1,10-phenanthrolin-10-ium is O=C([O-])c1ccccc1-c1ccccc1C(=O)O.c1cnc2c(c1)ccc1ccc[nH+]c12.
What is the InChIKey of 2-(2-carboxyphenyl)benzoate;1,10-phenanthrolin-10-ium?
The InChIKey is UASLPSSZJPSBSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10O4.C12H8N2/c15-13(16)11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(17)18;1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H,(H,15,16)(H,17,18);1-8H.
What are the key properties of 2-(2-carboxyphenyl)benzoate;1,10-phenanthrolin-10-ium?
2-(2-carboxyphenyl)benzoate;1,10-phenanthrolin-10-ium has a molecular weight of 422.44 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-carboxyphenyl)benzoate;1,10-phenanthrolin-10-ium is sourced from PubChem (CID 139077377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).