2-(3-methoxy-6-oxoxanthen-9-yl)-5-(prop-2-ynylcarbamoyl)benzoic acid

C25H17NO6 — CID 89165092

IUPAC2-(3-methoxy-6-oxoxanthen-9-yl)-5-(prop-2-ynylcarbamoyl)benzoic acid
SMILESC#CCNC(=O)c1ccc(-c2c3ccc(=O)cc-3oc3cc(OC)ccc23)c(C(=O)O)c1
InChIInChI=1S/C25H17NO6/c1-3-10-26-24(28)14-4-7-17(20(11-14)25(29)30)23-18-8-5-15(27)12-21(18)32-22-13-16(31-2)6-9-19(22)23/h1,4-9,11-13H,10H2,2H3,(H,26,28)(H,29,30)
InChIKeySVIBFGMFGFKLBM-UHFFFAOYSA-N
MW427.41 g/mol
LogP3.63
Rot. Bonds5

About 2-(3-methoxy-6-oxoxanthen-9-yl)-5-(prop-2-ynylcarbamoyl)benzoic acid

2-(3-methoxy-6-oxoxanthen-9-yl)-5-(prop-2-ynylcarbamoyl)benzoic acid (PubChem CID 89165092) has the molecular formula C25H17NO6 and a molecular weight of 427.41 g/mol. Its IUPAC name is 2-(3-methoxy-6-oxoxanthen-9-yl)-5-(prop-2-ynylcarbamoyl)benzoic acid.

Molecular Properties

Compound Name2-(3-methoxy-6-oxoxanthen-9-yl)-5-(prop-2-ynylcarbamoyl)benzoic acid
PubChem CID89165092
Molecular FormulaC25H17NO6
Molecular Weight427.41 g/mol
Exact Mass427.11
IUPAC Name2-(3-methoxy-6-oxoxanthen-9-yl)-5-(prop-2-ynylcarbamoyl)benzoic acid
SMILESC#CCNC(=O)c1ccc(-c2c3ccc(=O)cc-3oc3cc(OC)ccc23)c(C(=O)O)c1
InChIInChI=1S/C25H17NO6/c1-3-10-26-24(28)14-4-7-17(20(11-14)25(29)30)23-18-8-5-15(27)12-21(18)32-22-13-16(31-2)6-9-19(22)23/h1,4-9,11-13H,10H2,2H3,(H,26,28)(H,29,30)
InChIKeySVIBFGMFGFKLBM-UHFFFAOYSA-N
XLogP3.63
TPSA105.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.41
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxy-6-oxoxanthen-9-yl)-5-(prop-2-ynylcarbamoyl)benzoic acid?
The IUPAC name of 2-(3-methoxy-6-oxoxanthen-9-yl)-5-(prop-2-ynylcarbamoyl)benzoic acid (CID 89165092) is 2-(3-methoxy-6-oxoxanthen-9-yl)-5-(prop-2-ynylcarbamoyl)benzoic acid.
What is the SMILES notation for 2-(3-methoxy-6-oxoxanthen-9-yl)-5-(prop-2-ynylcarbamoyl)benzoic acid?
The canonical SMILES for 2-(3-methoxy-6-oxoxanthen-9-yl)-5-(prop-2-ynylcarbamoyl)benzoic acid is C#CCNC(=O)c1ccc(-c2c3ccc(=O)cc-3oc3cc(OC)ccc23)c(C(=O)O)c1.
What is the InChIKey of 2-(3-methoxy-6-oxoxanthen-9-yl)-5-(prop-2-ynylcarbamoyl)benzoic acid?
The InChIKey is SVIBFGMFGFKLBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17NO6/c1-3-10-26-24(28)14-4-7-17(20(11-14)25(29)30)23-18-8-5-15(27)12-21(18)32-22-13-16(31-2)6-9-19(22)23/h1,4-9,11-13H,10H2,2H3,(H,26,28)(H,29,30).
What are the key properties of 2-(3-methoxy-6-oxoxanthen-9-yl)-5-(prop-2-ynylcarbamoyl)benzoic acid?
2-(3-methoxy-6-oxoxanthen-9-yl)-5-(prop-2-ynylcarbamoyl)benzoic acid has a molecular weight of 427.41 g/mol, XLogP of 3.63, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxy-6-oxoxanthen-9-yl)-5-(prop-2-ynylcarbamoyl)benzoic acid is sourced from PubChem (CID 89165092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).