5-[(1-ethyltriazol-4-yl)methylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

C26H20N4O6 — CID 88571757

IUPAC5-[(1-ethyltriazol-4-yl)methylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
SMILESCCn1cc(CNC(=O)c2ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)c2)nn1
InChIInChI=1S/C26H20N4O6/c1-2-30-13-15(28-29-30)12-27-25(33)14-3-6-18(21(9-14)26(34)35)24-19-7-4-16(31)10-22(19)36-23-11-17(32)5-8-20(23)24/h3-11,13,31H,2,12H2,1H3,(H,27,33)(H,34,35)
InChIKeyKVMICJPVQGAXDO-UHFFFAOYSA-N
MW484.47 g/mol
LogP3.51
Rot. Bonds6

About 5-[(1-ethyltriazol-4-yl)methylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

5-[(1-ethyltriazol-4-yl)methylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (PubChem CID 88571757) has the molecular formula C26H20N4O6 and a molecular weight of 484.47 g/mol. Its IUPAC name is 5-[(1-ethyltriazol-4-yl)methylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

Molecular Properties

Compound Name5-[(1-ethyltriazol-4-yl)methylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
PubChem CID88571757
Molecular FormulaC26H20N4O6
Molecular Weight484.47 g/mol
Exact Mass484.14
IUPAC Name5-[(1-ethyltriazol-4-yl)methylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
SMILESCCn1cc(CNC(=O)c2ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)c2)nn1
InChIInChI=1S/C26H20N4O6/c1-2-30-13-15(28-29-30)12-27-25(33)14-3-6-18(21(9-14)26(34)35)24-19-7-4-16(31)10-22(19)36-23-11-17(32)5-8-20(23)24/h3-11,13,31H,2,12H2,1H3,(H,27,33)(H,34,35)
InChIKeyKVMICJPVQGAXDO-UHFFFAOYSA-N
XLogP3.51
TPSA147.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.47
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(1-ethyltriazol-4-yl)methylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The IUPAC name of 5-[(1-ethyltriazol-4-yl)methylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (CID 88571757) is 5-[(1-ethyltriazol-4-yl)methylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.
What is the SMILES notation for 5-[(1-ethyltriazol-4-yl)methylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The canonical SMILES for 5-[(1-ethyltriazol-4-yl)methylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is CCn1cc(CNC(=O)c2ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)c2)nn1.
What is the InChIKey of 5-[(1-ethyltriazol-4-yl)methylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The InChIKey is KVMICJPVQGAXDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N4O6/c1-2-30-13-15(28-29-30)12-27-25(33)14-3-6-18(21(9-14)26(34)35)24-19-7-4-16(31)10-22(19)36-23-11-17(32)5-8-20(23)24/h3-11,13,31H,2,12H2,1H3,(H,27,33)(H,34,35).
What are the key properties of 5-[(1-ethyltriazol-4-yl)methylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
5-[(1-ethyltriazol-4-yl)methylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid has a molecular weight of 484.47 g/mol, XLogP of 3.51, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-ethyltriazol-4-yl)methylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is sourced from PubChem (CID 88571757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).