2-methylbenzo[c]xanthen-7-one

C144H96O16 — CID 139042638

IUPAC2-methylbenzo[c]xanthen-7-one
SMILESCc1ccc2ccc3c(=O)c4ccccc4oc3c2c1.Cc1ccc2ccc3c(=O)c4ccccc4oc3c2c1.Cc1ccc2ccc3c(=O)c4ccccc4oc3c2c1.Cc1ccc2ccc3c(=O)c4ccccc4oc3c2c1.Cc1ccc2ccc3c(=O)c4ccccc4oc3c2c1.Cc1ccc2ccc3c(=O)c4ccccc4oc3c2c1.Cc1ccc2ccc3c(=O)c4ccccc4oc3c2c1.Cc1ccc2ccc3c(=O)c4ccccc4oc3c2c1
InChIInChI=1S/8C18H12O2/c8*1-11-6-7-12-8-9-14-17(19)13-4-2-3-5-16(13)20-18(14)15(12)10-11/h8*2-10H,1H3
InChIKeyKYAJBXHIVVOTPE-UHFFFAOYSA-N
MW2082.34 g/mol
LogP35.26
Rot. Bonds

About 2-methylbenzo[c]xanthen-7-one

2-methylbenzo[c]xanthen-7-one (PubChem CID 139042638) has the molecular formula C144H96O16 and a molecular weight of 2082.34 g/mol. Its IUPAC name is 2-methylbenzo[c]xanthen-7-one.

Molecular Properties

Compound Name2-methylbenzo[c]xanthen-7-one
PubChem CID139042638
Molecular FormulaC144H96O16
Molecular Weight2082.34 g/mol
Exact Mass2080.67
IUPAC Name2-methylbenzo[c]xanthen-7-one
SMILESCc1ccc2ccc3c(=O)c4ccccc4oc3c2c1.Cc1ccc2ccc3c(=O)c4ccccc4oc3c2c1.Cc1ccc2ccc3c(=O)c4ccccc4oc3c2c1.Cc1ccc2ccc3c(=O)c4ccccc4oc3c2c1.Cc1ccc2ccc3c(=O)c4ccccc4oc3c2c1.Cc1ccc2ccc3c(=O)c4ccccc4oc3c2c1.Cc1ccc2ccc3c(=O)c4ccccc4oc3c2c1.Cc1ccc2ccc3c(=O)c4ccccc4oc3c2c1
InChIInChI=1S/8C18H12O2/c8*1-11-6-7-12-8-9-14-17(19)13-4-2-3-5-16(13)20-18(14)15(12)10-11/h8*2-10H,1H3
InChIKeyKYAJBXHIVVOTPE-UHFFFAOYSA-N
XLogP35.26
TPSA241.68 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds
Heavy Atoms160
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002082.34
LogP ≤ 535.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

Beta-Naphthoflavone
CID 2361
Alpha-Naphthoflavone
CID 11790
C.I. Vat Green 1
CID 31410
4H-1-Benzopyran-4-one, 2-(1-naphthalenyl)-
CID 623335
9,10-Anthracenedione, 1,5-diphenoxy-
CID 6699
1,8-Diphenoxyanthraquinone
CID 66501
2-(2-Fluoro-phenyl)-benzo[h]chromen-4-one
CID 11415057
2-(3-Fluoro-phenyl)-benzo[h]chromen-4-one
CID 11471812
alpha-Naphthoflavanone
CID 9898204
2-(4-Methoxyphenyl)benzo[h]chromen-4-one
CID 97548
4H-Naphtho(2,3-b)pyran-4-one, 2-phenyl-
CID 623342
2-(3-Methoxyphenyl)benzo[h]chromen-4-one
CID 24721239

Frequently Asked Questions

What is the IUPAC name of 2-methylbenzo[c]xanthen-7-one?
The IUPAC name of 2-methylbenzo[c]xanthen-7-one (CID 139042638) is 2-methylbenzo[c]xanthen-7-one.
What is the SMILES notation for 2-methylbenzo[c]xanthen-7-one?
The canonical SMILES for 2-methylbenzo[c]xanthen-7-one is Cc1ccc2ccc3c(=O)c4ccccc4oc3c2c1.Cc1ccc2ccc3c(=O)c4ccccc4oc3c2c1.Cc1ccc2ccc3c(=O)c4ccccc4oc3c2c1.Cc1ccc2ccc3c(=O)c4ccccc4oc3c2c1.Cc1ccc2ccc3c(=O)c4ccccc4oc3c2c1.Cc1ccc2ccc3c(=O)c4ccccc4oc3c2c1.Cc1ccc2ccc3c(=O)c4ccccc4oc3c2c1.Cc1ccc2ccc3c(=O)c4ccccc4oc3c2c1.
What is the InChIKey of 2-methylbenzo[c]xanthen-7-one?
The InChIKey is KYAJBXHIVVOTPE-UHFFFAOYSA-N. The full InChI is InChI=1S/8C18H12O2/c8*1-11-6-7-12-8-9-14-17(19)13-4-2-3-5-16(13)20-18(14)15(12)10-11/h8*2-10H,1H3.
What are the key properties of 2-methylbenzo[c]xanthen-7-one?
2-methylbenzo[c]xanthen-7-one has a molecular weight of 2082.34 g/mol, XLogP of 35.26, 0 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbenzo[c]xanthen-7-one is sourced from PubChem (CID 139042638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).