2-(3-amino-6-iminoxanthen-9-yl)-5-propan-2-ylbenzoic acid

C23H20N2O3 — CID 130353463

IUPAC2-(3-amino-6-iminoxanthen-9-yl)-5-propan-2-ylbenzoic acid
SMILES[H]/N=c1\ccc2c(-c3ccc(C(C)C)cc3C(=O)O)c3ccc(N)cc3oc-2c1
InChIInChI=1S/C23H20N2O3/c1-12(2)13-3-6-16(19(9-13)23(26)27)22-17-7-4-14(24)10-20(17)28-21-11-15(25)5-8-18(21)22/h3-12,24H,25H2,1-2H3,(H,26,27)/b24-14+
InChIKeyOBDHGYRZEPWWTQ-ZVHZXABRSA-N
MW372.42 g/mol
LogP5.09
Rot. Bonds3

About 2-(3-amino-6-iminoxanthen-9-yl)-5-propan-2-ylbenzoic acid

2-(3-amino-6-iminoxanthen-9-yl)-5-propan-2-ylbenzoic acid (PubChem CID 130353463) has the molecular formula C23H20N2O3 and a molecular weight of 372.42 g/mol. Its IUPAC name is 2-(3-amino-6-iminoxanthen-9-yl)-5-propan-2-ylbenzoic acid.

Molecular Properties

Compound Name2-(3-amino-6-iminoxanthen-9-yl)-5-propan-2-ylbenzoic acid
PubChem CID130353463
Molecular FormulaC23H20N2O3
Molecular Weight372.42 g/mol
Exact Mass372.15
IUPAC Name2-(3-amino-6-iminoxanthen-9-yl)-5-propan-2-ylbenzoic acid
SMILES[H]/N=c1\ccc2c(-c3ccc(C(C)C)cc3C(=O)O)c3ccc(N)cc3oc-2c1
InChIInChI=1S/C23H20N2O3/c1-12(2)13-3-6-16(19(9-13)23(26)27)22-17-7-4-14(24)10-20(17)28-21-11-15(25)5-8-18(21)22/h3-12,24H,25H2,1-2H3,(H,26,27)/b24-14+
InChIKeyOBDHGYRZEPWWTQ-ZVHZXABRSA-N
XLogP5.09
TPSA100.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.42
LogP ≤ 55.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2-(3-amino-6-iminoxanthen-9-yl)-4-(3-methyl-2-oxobutyl)benzoic acid
CID 166713132
4-acetamido-1-[4-(3-amino-6-iminoxanthen-9-yl)-3-carboxybenzoyl]piperidine-4-carboxylic acid
CID 20758511
octyl 2-(3-amino-6-iminoxanthen-9-yl)benzoate
CID 11576575
2-(3-amino-6-iminoxanthen-9-yl)-5-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyacetyl]benzoic acid
CID 160884186
5-[[5-[[4-(3-amino-6-iminoxanthen-9-yl)-3-carboxybenzoyl]amino]-5-carboxypentyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 89333832
9-(4-fluoro-3-methylphenyl)-6-iminoxanthen-3-amine
CID 23757997
9-(1,3-benzodioxol-5-yl)-6-iminoxanthen-3-amine
CID 23758006
2-(3-amino-6-iminoxanthen-9-yl)-N-[2-oxo-2-[[4-(propylaminocarbamoyl)phenyl]methylamino]ethyl]benzamide
CID 139488824
5-[3-[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]propanoyl]-2-(3-imino-6-methylxanthen-9-yl)benzoic acid
CID 159118065
5-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propylamino]-2-oxoethyl]-2-(3-amino-6-iminoxanthen-9-yl)benzoic acid
CID 159462934
methyl 2-(10-amino-1-iminobenzo[c]xanthen-7-yl)benzoate;methyl 2-(10-imino-1-methoxybenzo[c]xanthen-7-yl)benzoate
CID 157252474
4-(6-amino-2-chloro-3-hydroxyiminoxanthen-9-yl)benzene-1,3-dicarboxylic acid
CID 163824457

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-6-iminoxanthen-9-yl)-5-propan-2-ylbenzoic acid?
The IUPAC name of 2-(3-amino-6-iminoxanthen-9-yl)-5-propan-2-ylbenzoic acid (CID 130353463) is 2-(3-amino-6-iminoxanthen-9-yl)-5-propan-2-ylbenzoic acid.
What is the SMILES notation for 2-(3-amino-6-iminoxanthen-9-yl)-5-propan-2-ylbenzoic acid?
The canonical SMILES for 2-(3-amino-6-iminoxanthen-9-yl)-5-propan-2-ylbenzoic acid is [H]/N=c1\ccc2c(-c3ccc(C(C)C)cc3C(=O)O)c3ccc(N)cc3oc-2c1.
What is the InChIKey of 2-(3-amino-6-iminoxanthen-9-yl)-5-propan-2-ylbenzoic acid?
The InChIKey is OBDHGYRZEPWWTQ-ZVHZXABRSA-N. The full InChI is InChI=1S/C23H20N2O3/c1-12(2)13-3-6-16(19(9-13)23(26)27)22-17-7-4-14(24)10-20(17)28-21-11-15(25)5-8-18(21)22/h3-12,24H,25H2,1-2H3,(H,26,27)/b24-14+.
What are the key properties of 2-(3-amino-6-iminoxanthen-9-yl)-5-propan-2-ylbenzoic acid?
2-(3-amino-6-iminoxanthen-9-yl)-5-propan-2-ylbenzoic acid has a molecular weight of 372.42 g/mol, XLogP of 5.09, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-6-iminoxanthen-9-yl)-5-propan-2-ylbenzoic acid is sourced from PubChem (CID 130353463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).