2-(5-chloro-6-methyl-9-oxoxanthen-4-yl)acetic acid

C16H11ClO4 — CID 14885542

IUPAC2-(5-chloro-6-methyl-9-oxoxanthen-4-yl)acetic acid
SMILESCc1ccc2c(=O)c3cccc(CC(=O)O)c3oc2c1Cl
InChIInChI=1S/C16H11ClO4/c1-8-5-6-11-14(20)10-4-2-3-9(7-12(18)19)15(10)21-16(11)13(8)17/h2-6H,7H2,1H3,(H,18,19)
InChIKeyYFSIGVQGJQHZEI-UHFFFAOYSA-N
MW302.71 g/mol
LogP3.54
Rot. Bonds2

About 2-(5-chloro-6-methyl-9-oxoxanthen-4-yl)acetic acid

2-(5-chloro-6-methyl-9-oxoxanthen-4-yl)acetic acid (PubChem CID 14885542) has the molecular formula C16H11ClO4 and a molecular weight of 302.71 g/mol. Its IUPAC name is 2-(5-chloro-6-methyl-9-oxoxanthen-4-yl)acetic acid.

Molecular Properties

Compound Name2-(5-chloro-6-methyl-9-oxoxanthen-4-yl)acetic acid
PubChem CID14885542
Molecular FormulaC16H11ClO4
Molecular Weight302.71 g/mol
Exact Mass302.03
IUPAC Name2-(5-chloro-6-methyl-9-oxoxanthen-4-yl)acetic acid
SMILESCc1ccc2c(=O)c3cccc(CC(=O)O)c3oc2c1Cl
InChIInChI=1S/C16H11ClO4/c1-8-5-6-11-14(20)10-4-2-3-9(7-12(18)19)15(10)21-16(11)13(8)17/h2-6H,7H2,1H3,(H,18,19)
InChIKeyYFSIGVQGJQHZEI-UHFFFAOYSA-N
XLogP3.54
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.71
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-(5-chloro-6-methyl-9-oxoxanthen-4-yl)acetic acid?
The IUPAC name of 2-(5-chloro-6-methyl-9-oxoxanthen-4-yl)acetic acid (CID 14885542) is 2-(5-chloro-6-methyl-9-oxoxanthen-4-yl)acetic acid.
What is the SMILES notation for 2-(5-chloro-6-methyl-9-oxoxanthen-4-yl)acetic acid?
The canonical SMILES for 2-(5-chloro-6-methyl-9-oxoxanthen-4-yl)acetic acid is Cc1ccc2c(=O)c3cccc(CC(=O)O)c3oc2c1Cl.
What is the InChIKey of 2-(5-chloro-6-methyl-9-oxoxanthen-4-yl)acetic acid?
The InChIKey is YFSIGVQGJQHZEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClO4/c1-8-5-6-11-14(20)10-4-2-3-9(7-12(18)19)15(10)21-16(11)13(8)17/h2-6H,7H2,1H3,(H,18,19).
What are the key properties of 2-(5-chloro-6-methyl-9-oxoxanthen-4-yl)acetic acid?
2-(5-chloro-6-methyl-9-oxoxanthen-4-yl)acetic acid has a molecular weight of 302.71 g/mol, XLogP of 3.54, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-6-methyl-9-oxoxanthen-4-yl)acetic acid is sourced from PubChem (CID 14885542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).