2-methylxanthen-9-one;xanthen-9-one

C27H18O4 — CID 70546954

IUPAC2-methylxanthen-9-one;xanthen-9-one
SMILESCc1ccc2oc3ccccc3c(=O)c2c1.O=c1c2ccccc2oc2ccccc12
InChIInChI=1S/C14H10O2.C13H8O2/c1-9-6-7-13-11(8-9)14(15)10-4-2-3-5-12(10)16-13;14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h2-8H,1H3;1-8H
InChIKeyGGVNSSQZCQBRGC-UHFFFAOYSA-N
MW406.44 g/mol
LogP6.20
Rot. Bonds

About 2-methylxanthen-9-one;xanthen-9-one

2-methylxanthen-9-one;xanthen-9-one (PubChem CID 70546954) has the molecular formula C27H18O4 and a molecular weight of 406.44 g/mol. Its IUPAC name is 2-methylxanthen-9-one;xanthen-9-one.

Molecular Properties

Compound Name2-methylxanthen-9-one;xanthen-9-one
PubChem CID70546954
Molecular FormulaC27H18O4
Molecular Weight406.44 g/mol
Exact Mass406.12
IUPAC Name2-methylxanthen-9-one;xanthen-9-one
SMILESCc1ccc2oc3ccccc3c(=O)c2c1.O=c1c2ccccc2oc2ccccc12
InChIInChI=1S/C14H10O2.C13H8O2/c1-9-6-7-13-11(8-9)14(15)10-4-2-3-5-12(10)16-13;14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h2-8H,1H3;1-8H
InChIKeyGGVNSSQZCQBRGC-UHFFFAOYSA-N
XLogP6.20
TPSA60.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.44
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-7-phenylxanthen-9-one
CID 123326805
2-bromo-7-methylxanthen-9-one;ethane
CID 143958066
propane;xanthen-9-one
CID 90876458
bis(9-oxoxanthen-2-yl)iodanium
CID 23034927
2-methylchromeno[3,2-c]quinolin-7-one
CID 139223040
2-(methylsulfonimidoyl)xanthen-9-one
CID 129396383
N-(9-oxoxanthen-2-yl)acetamide
CID 72793124
2-ethoxyxanthen-9-one
CID 14150405
3-iodo-6-methyl-2-phenylchromen-4-one
CID 164665609
2,5-dimethylchromeno[3,2-c]quinoline-6,7-dione
CID 12511621
7-methyl-2-phenylchromeno[2,3-b]pyridin-5-one
CID 71384416
3-(17,25-dimethyl-8-oxa-21-azapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2,4,6,9,11,13,15(20),16,18,23,25-dodecaen-21-yl)xanthen-9-one
CID 121420467

Frequently Asked Questions

What is the IUPAC name of 2-methylxanthen-9-one;xanthen-9-one?
The IUPAC name of 2-methylxanthen-9-one;xanthen-9-one (CID 70546954) is 2-methylxanthen-9-one;xanthen-9-one.
What is the SMILES notation for 2-methylxanthen-9-one;xanthen-9-one?
The canonical SMILES for 2-methylxanthen-9-one;xanthen-9-one is Cc1ccc2oc3ccccc3c(=O)c2c1.O=c1c2ccccc2oc2ccccc12.
What is the InChIKey of 2-methylxanthen-9-one;xanthen-9-one?
The InChIKey is GGVNSSQZCQBRGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10O2.C13H8O2/c1-9-6-7-13-11(8-9)14(15)10-4-2-3-5-12(10)16-13;14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h2-8H,1H3;1-8H.
What are the key properties of 2-methylxanthen-9-one;xanthen-9-one?
2-methylxanthen-9-one;xanthen-9-one has a molecular weight of 406.44 g/mol, XLogP of 6.20, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylxanthen-9-one;xanthen-9-one is sourced from PubChem (CID 70546954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).