5-amino-2-propan-2-yloxybenzoic acid;6-hydroxy-1,2,3,4-tetrahydroquinoline-5-carboxylic acid;6-methoxyquinoline-5-carboxylic acid;6-methoxy-1,2,3,4-tetrahydroquinoline-5-carboxylic acid

C42H46N4O12 — CID 158937741

IUPAC5-amino-2-propan-2-yloxybenzoic acid;6-hydroxy-1,2,3,4-tetrahydroquinoline-5-carboxylic acid;6-methoxyquinoline-5-carboxylic acid;6-methoxy-1,2,3,4-tetrahydroquinoline-5-carboxylic acid
SMILESCC(C)Oc1ccc(N)cc1C(=O)O.COc1ccc2c(c1C(=O)O)CCCN2.COc1ccc2ncccc2c1C(=O)O.O=C(O)c1c(O)ccc2c1CCCN2
InChIInChI=1S/C11H13NO3.C11H9NO3.C10H11NO3.C10H13NO3/c2*1-15-9-5-4-8-7(3-2-6-12-8)10(9)11(13)14;12-8-4-3-7-6(2-1-5-11-7)9(8)10(13)14;1-6(2)14-9-4-3-7(11)5-8(9)10(12)13/h4-5,12H,2-3,6H2,1H3,(H,13,14);2-6H,1H3,(H,13,14);3-4,11-12H,1-2,5H2,(H,13,14);3-6H,11H2,1-2H3,(H,12,13)
InChIKeyJJWAVIRITIJMBI-UHFFFAOYSA-N
MW798.85 g/mol
LogP6.90
Rot. Bonds8

About 5-amino-2-propan-2-yloxybenzoic acid;6-hydroxy-1,2,3,4-tetrahydroquinoline-5-carboxylic acid;6-methoxyquinoline-5-carboxylic acid;6-methoxy-1,2,3,4-tetrahydroquinoline-5-carboxylic acid

5-amino-2-propan-2-yloxybenzoic acid;6-hydroxy-1,2,3,4-tetrahydroquinoline-5-carboxylic acid;6-methoxyquinoline-5-carboxylic acid;6-methoxy-1,2,3,4-tetrahydroquinoline-5-carboxylic acid (PubChem CID 158937741) has the molecular formula C42H46N4O12 and a molecular weight of 798.85 g/mol. Its IUPAC name is 5-amino-2-propan-2-yloxybenzoic acid;6-hydroxy-1,2,3,4-tetrahydroquinoline-5-carboxylic acid;6-methoxyquinoline-5-carboxylic acid;6-methoxy-1,2,3,4-tetrahydroquinoline-5-carboxylic acid.

Molecular Properties

Compound Name5-amino-2-propan-2-yloxybenzoic acid;6-hydroxy-1,2,3,4-tetrahydroquinoline-5-carboxylic acid;6-methoxyquinoline-5-carboxylic acid;6-methoxy-1,2,3,4-tetrahydroquinoline-5-carboxylic acid
PubChem CID158937741
Molecular FormulaC42H46N4O12
Molecular Weight798.85 g/mol
Exact Mass798.31
IUPAC Name5-amino-2-propan-2-yloxybenzoic acid;6-hydroxy-1,2,3,4-tetrahydroquinoline-5-carboxylic acid;6-methoxyquinoline-5-carboxylic acid;6-methoxy-1,2,3,4-tetrahydroquinoline-5-carboxylic acid
SMILESCC(C)Oc1ccc(N)cc1C(=O)O.COc1ccc2c(c1C(=O)O)CCCN2.COc1ccc2ncccc2c1C(=O)O.O=C(O)c1c(O)ccc2c1CCCN2
InChIInChI=1S/C11H13NO3.C11H9NO3.C10H11NO3.C10H13NO3/c2*1-15-9-5-4-8-7(3-2-6-12-8)10(9)11(13)14;12-8-4-3-7-6(2-1-5-11-7)9(8)10(13)14;1-6(2)14-9-4-3-7(11)5-8(9)10(12)13/h4-5,12H,2-3,6H2,1H3,(H,13,14);2-6H,1H3,(H,13,14);3-4,11-12H,1-2,5H2,(H,13,14);3-6H,11H2,1-2H3,(H,12,13)
InChIKeyJJWAVIRITIJMBI-UHFFFAOYSA-N
XLogP6.90
TPSA260.09 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500798.85
LogP ≤ 56.90
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-propan-2-yloxybenzoic acid;6-hydroxy-1,2,3,4-tetrahydroquinoline-5-carboxylic acid;6-methoxyquinoline-5-carboxylic acid;6-methoxy-1,2,3,4-tetrahydroquinoline-5-carboxylic acid?
The IUPAC name of 5-amino-2-propan-2-yloxybenzoic acid;6-hydroxy-1,2,3,4-tetrahydroquinoline-5-carboxylic acid;6-methoxyquinoline-5-carboxylic acid;6-methoxy-1,2,3,4-tetrahydroquinoline-5-carboxylic acid (CID 158937741) is 5-amino-2-propan-2-yloxybenzoic acid;6-hydroxy-1,2,3,4-tetrahydroquinoline-5-carboxylic acid;6-methoxyquinoline-5-carboxylic acid;6-methoxy-1,2,3,4-tetrahydroquinoline-5-carboxylic acid.
What is the SMILES notation for 5-amino-2-propan-2-yloxybenzoic acid;6-hydroxy-1,2,3,4-tetrahydroquinoline-5-carboxylic acid;6-methoxyquinoline-5-carboxylic acid;6-methoxy-1,2,3,4-tetrahydroquinoline-5-carboxylic acid?
The canonical SMILES for 5-amino-2-propan-2-yloxybenzoic acid;6-hydroxy-1,2,3,4-tetrahydroquinoline-5-carboxylic acid;6-methoxyquinoline-5-carboxylic acid;6-methoxy-1,2,3,4-tetrahydroquinoline-5-carboxylic acid is CC(C)Oc1ccc(N)cc1C(=O)O.COc1ccc2c(c1C(=O)O)CCCN2.COc1ccc2ncccc2c1C(=O)O.O=C(O)c1c(O)ccc2c1CCCN2.
What is the InChIKey of 5-amino-2-propan-2-yloxybenzoic acid;6-hydroxy-1,2,3,4-tetrahydroquinoline-5-carboxylic acid;6-methoxyquinoline-5-carboxylic acid;6-methoxy-1,2,3,4-tetrahydroquinoline-5-carboxylic acid?
The InChIKey is JJWAVIRITIJMBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3.C11H9NO3.C10H11NO3.C10H13NO3/c2*1-15-9-5-4-8-7(3-2-6-12-8)10(9)11(13)14;12-8-4-3-7-6(2-1-5-11-7)9(8)10(13)14;1-6(2)14-9-4-3-7(11)5-8(9)10(12)13/h4-5,12H,2-3,6H2,1H3,(H,13,14);2-6H,1H3,(H,13,14);3-4,11-12H,1-2,5H2,(H,13,14);3-6H,11H2,1-2H3,(H,12,13).
What are the key properties of 5-amino-2-propan-2-yloxybenzoic acid;6-hydroxy-1,2,3,4-tetrahydroquinoline-5-carboxylic acid;6-methoxyquinoline-5-carboxylic acid;6-methoxy-1,2,3,4-tetrahydroquinoline-5-carboxylic acid?
5-amino-2-propan-2-yloxybenzoic acid;6-hydroxy-1,2,3,4-tetrahydroquinoline-5-carboxylic acid;6-methoxyquinoline-5-carboxylic acid;6-methoxy-1,2,3,4-tetrahydroquinoline-5-carboxylic acid has a molecular weight of 798.85 g/mol, XLogP of 6.90, 8 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-propan-2-yloxybenzoic acid;6-hydroxy-1,2,3,4-tetrahydroquinoline-5-carboxylic acid;6-methoxyquinoline-5-carboxylic acid;6-methoxy-1,2,3,4-tetrahydroquinoline-5-carboxylic acid is sourced from PubChem (CID 158937741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).