2-amino-5-phenylbenzoic acid;methyl 2-amino-5-phenylbenzoate

C27H24N2O4 — CID 159000318

IUPAC2-amino-5-phenylbenzoic acid;methyl 2-amino-5-phenylbenzoate
SMILESCOC(=O)c1cc(-c2ccccc2)ccc1N.Nc1ccc(-c2ccccc2)cc1C(=O)O
InChIInChI=1S/C14H13NO2.C13H11NO2/c1-17-14(16)12-9-11(7-8-13(12)15)10-5-3-2-4-6-10;14-12-7-6-10(8-11(12)13(15)16)9-4-2-1-3-5-9/h2-9H,15H2,1H3;1-8H,14H2,(H,15,16)
InChIKeyJRGMBYVYSCNDBL-UHFFFAOYSA-N
MW440.50 g/mol
LogP5.36
Rot. Bonds4

About 2-amino-5-phenylbenzoic acid;methyl 2-amino-5-phenylbenzoate

2-amino-5-phenylbenzoic acid;methyl 2-amino-5-phenylbenzoate (PubChem CID 159000318) has the molecular formula C27H24N2O4 and a molecular weight of 440.50 g/mol. Its IUPAC name is 2-amino-5-phenylbenzoic acid;methyl 2-amino-5-phenylbenzoate.

Molecular Properties

Compound Name2-amino-5-phenylbenzoic acid;methyl 2-amino-5-phenylbenzoate
PubChem CID159000318
Molecular FormulaC27H24N2O4
Molecular Weight440.50 g/mol
Exact Mass440.17
IUPAC Name2-amino-5-phenylbenzoic acid;methyl 2-amino-5-phenylbenzoate
SMILESCOC(=O)c1cc(-c2ccccc2)ccc1N.Nc1ccc(-c2ccccc2)cc1C(=O)O
InChIInChI=1S/C14H13NO2.C13H11NO2/c1-17-14(16)12-9-11(7-8-13(12)15)10-5-3-2-4-6-10;14-12-7-6-10(8-11(12)13(15)16)9-4-2-1-3-5-9/h2-9H,15H2,1H3;1-8H,14H2,(H,15,16)
InChIKeyJRGMBYVYSCNDBL-UHFFFAOYSA-N
XLogP5.36
TPSA115.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.50
LogP ≤ 55.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-amino-4-phenylbenzoate
CID 53412316
2-amino-5-(4-amino-3-methylphenyl)benzoic acid
CID 143962907
methyl 2-amino-5-(2-fluorophenyl)benzoate
CID 82572889
bis(2-amino-5-(4-amino-3-carboxyphenyl)benzoic acid);hydrate
CID 174768508
4-(4-carboxy-3-methoxycarbonylphenyl)-2-methoxycarbonylbenzoic acid;dihydrochloride
CID 175770469
methyl 2-amino-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzoate
CID 11428145
methyl 2-amino-5-(2-phenylethenyl)benzoate
CID 70119663
methyl 2-amino-4-methyl-5-phenylbenzoate
CID 113445321
methyl 2-amino-5-[4-[2-(dimethylamino)ethoxy]phenyl]benzoate
CID 82572923
methyl 2-amino-5-bromobenzoate;hydrobromide
CID 162716594
methyl 2-amino-5-methoxybenzoate
CID 13052275
CID 144556963
CID 144556963

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-phenylbenzoic acid;methyl 2-amino-5-phenylbenzoate?
The IUPAC name of 2-amino-5-phenylbenzoic acid;methyl 2-amino-5-phenylbenzoate (CID 159000318) is 2-amino-5-phenylbenzoic acid;methyl 2-amino-5-phenylbenzoate.
What is the SMILES notation for 2-amino-5-phenylbenzoic acid;methyl 2-amino-5-phenylbenzoate?
The canonical SMILES for 2-amino-5-phenylbenzoic acid;methyl 2-amino-5-phenylbenzoate is COC(=O)c1cc(-c2ccccc2)ccc1N.Nc1ccc(-c2ccccc2)cc1C(=O)O.
What is the InChIKey of 2-amino-5-phenylbenzoic acid;methyl 2-amino-5-phenylbenzoate?
The InChIKey is JRGMBYVYSCNDBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO2.C13H11NO2/c1-17-14(16)12-9-11(7-8-13(12)15)10-5-3-2-4-6-10;14-12-7-6-10(8-11(12)13(15)16)9-4-2-1-3-5-9/h2-9H,15H2,1H3;1-8H,14H2,(H,15,16).
What are the key properties of 2-amino-5-phenylbenzoic acid;methyl 2-amino-5-phenylbenzoate?
2-amino-5-phenylbenzoic acid;methyl 2-amino-5-phenylbenzoate has a molecular weight of 440.50 g/mol, XLogP of 5.36, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-phenylbenzoic acid;methyl 2-amino-5-phenylbenzoate is sourced from PubChem (CID 159000318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).