4-methyl-3-[(2,3,4,5,6-pentafluorophenyl)methoxy]benzo[c]chromen-6-one

C21H11F5O3 — CID 2277386

IUPAC4-methyl-3-[(2,3,4,5,6-pentafluorophenyl)methoxy]benzo[c]chromen-6-one
SMILESCc1c(OCc2c(F)c(F)c(F)c(F)c2F)ccc2c1oc(=O)c1ccccc12
InChIInChI=1S/C21H11F5O3/c1-9-14(28-8-13-15(22)17(24)19(26)18(25)16(13)23)7-6-11-10-4-2-3-5-12(10)21(27)29-20(9)11/h2-7H,8H2,1H3
InChIKeyUSQWCXQCHJTMGO-UHFFFAOYSA-N
MW406.31 g/mol
LogP5.53
Rot. Bonds3

About 4-methyl-3-[(2,3,4,5,6-pentafluorophenyl)methoxy]benzo[c]chromen-6-one

4-methyl-3-[(2,3,4,5,6-pentafluorophenyl)methoxy]benzo[c]chromen-6-one (PubChem CID 2277386) has the molecular formula C21H11F5O3 and a molecular weight of 406.31 g/mol. Its IUPAC name is 4-methyl-3-[(2,3,4,5,6-pentafluorophenyl)methoxy]benzo[c]chromen-6-one.

Molecular Properties

Compound Name4-methyl-3-[(2,3,4,5,6-pentafluorophenyl)methoxy]benzo[c]chromen-6-one
PubChem CID2277386
Molecular FormulaC21H11F5O3
Molecular Weight406.31 g/mol
Exact Mass406.06
IUPAC Name4-methyl-3-[(2,3,4,5,6-pentafluorophenyl)methoxy]benzo[c]chromen-6-one
SMILESCc1c(OCc2c(F)c(F)c(F)c(F)c2F)ccc2c1oc(=O)c1ccccc12
InChIInChI=1S/C21H11F5O3/c1-9-14(28-8-13-15(22)17(24)19(26)18(25)16(13)23)7-6-11-10-4-2-3-5-12(10)21(27)29-20(9)11/h2-7H,8H2,1H3
InChIKeyUSQWCXQCHJTMGO-UHFFFAOYSA-N
XLogP5.53
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.31
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 4-methyl-3-[(2,3,4,5,6-pentafluorophenyl)methoxy]benzo[c]chromen-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[(2,3,4,5,6-pentafluorophenyl)methoxy]benzo[c]chromen-6-one?
The IUPAC name of 4-methyl-3-[(2,3,4,5,6-pentafluorophenyl)methoxy]benzo[c]chromen-6-one (CID 2277386) is 4-methyl-3-[(2,3,4,5,6-pentafluorophenyl)methoxy]benzo[c]chromen-6-one.
What is the SMILES notation for 4-methyl-3-[(2,3,4,5,6-pentafluorophenyl)methoxy]benzo[c]chromen-6-one?
The canonical SMILES for 4-methyl-3-[(2,3,4,5,6-pentafluorophenyl)methoxy]benzo[c]chromen-6-one is Cc1c(OCc2c(F)c(F)c(F)c(F)c2F)ccc2c1oc(=O)c1ccccc12.
What is the InChIKey of 4-methyl-3-[(2,3,4,5,6-pentafluorophenyl)methoxy]benzo[c]chromen-6-one?
The InChIKey is USQWCXQCHJTMGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11F5O3/c1-9-14(28-8-13-15(22)17(24)19(26)18(25)16(13)23)7-6-11-10-4-2-3-5-12(10)21(27)29-20(9)11/h2-7H,8H2,1H3.
What are the key properties of 4-methyl-3-[(2,3,4,5,6-pentafluorophenyl)methoxy]benzo[c]chromen-6-one?
4-methyl-3-[(2,3,4,5,6-pentafluorophenyl)methoxy]benzo[c]chromen-6-one has a molecular weight of 406.31 g/mol, XLogP of 5.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[(2,3,4,5,6-pentafluorophenyl)methoxy]benzo[c]chromen-6-one is sourced from PubChem (CID 2277386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).