7-fluoro-2-(2-hydroxy-5-methoxybenzoyl)-4-phenylxanthen-9-one

C27H17FO5 — CID 153408180

IUPAC7-fluoro-2-(2-hydroxy-5-methoxybenzoyl)-4-phenylxanthen-9-one
SMILESCOc1ccc(O)c(C(=O)c2cc(-c3ccccc3)c3oc4ccc(F)cc4c(=O)c3c2)c1
InChIInChI=1S/C27H17FO5/c1-32-18-8-9-23(29)20(14-18)25(30)16-11-19(15-5-3-2-4-6-15)27-22(12-16)26(31)21-13-17(28)7-10-24(21)33-27/h2-14,29H,1H3
InChIKeyBTIXESDDYZCWEV-UHFFFAOYSA-N
MW440.43 g/mol
LogP5.70
Rot. Bonds4

About 7-fluoro-2-(2-hydroxy-5-methoxybenzoyl)-4-phenylxanthen-9-one

7-fluoro-2-(2-hydroxy-5-methoxybenzoyl)-4-phenylxanthen-9-one (PubChem CID 153408180) has the molecular formula C27H17FO5 and a molecular weight of 440.43 g/mol. Its IUPAC name is 7-fluoro-2-(2-hydroxy-5-methoxybenzoyl)-4-phenylxanthen-9-one.

Molecular Properties

Compound Name7-fluoro-2-(2-hydroxy-5-methoxybenzoyl)-4-phenylxanthen-9-one
PubChem CID153408180
Molecular FormulaC27H17FO5
Molecular Weight440.43 g/mol
Exact Mass440.11
IUPAC Name7-fluoro-2-(2-hydroxy-5-methoxybenzoyl)-4-phenylxanthen-9-one
SMILESCOc1ccc(O)c(C(=O)c2cc(-c3ccccc3)c3oc4ccc(F)cc4c(=O)c3c2)c1
InChIInChI=1S/C27H17FO5/c1-32-18-8-9-23(29)20(14-18)25(30)16-11-19(15-5-3-2-4-6-15)27-22(12-16)26(31)21-13-17(28)7-10-24(21)33-27/h2-14,29H,1H3
InChIKeyBTIXESDDYZCWEV-UHFFFAOYSA-N
XLogP5.70
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.43
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 7-fluoro-2-(2-hydroxy-5-methoxybenzoyl)-4-phenylxanthen-9-one?
The IUPAC name of 7-fluoro-2-(2-hydroxy-5-methoxybenzoyl)-4-phenylxanthen-9-one (CID 153408180) is 7-fluoro-2-(2-hydroxy-5-methoxybenzoyl)-4-phenylxanthen-9-one.
What is the SMILES notation for 7-fluoro-2-(2-hydroxy-5-methoxybenzoyl)-4-phenylxanthen-9-one?
The canonical SMILES for 7-fluoro-2-(2-hydroxy-5-methoxybenzoyl)-4-phenylxanthen-9-one is COc1ccc(O)c(C(=O)c2cc(-c3ccccc3)c3oc4ccc(F)cc4c(=O)c3c2)c1.
What is the InChIKey of 7-fluoro-2-(2-hydroxy-5-methoxybenzoyl)-4-phenylxanthen-9-one?
The InChIKey is BTIXESDDYZCWEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17FO5/c1-32-18-8-9-23(29)20(14-18)25(30)16-11-19(15-5-3-2-4-6-15)27-22(12-16)26(31)21-13-17(28)7-10-24(21)33-27/h2-14,29H,1H3.
What are the key properties of 7-fluoro-2-(2-hydroxy-5-methoxybenzoyl)-4-phenylxanthen-9-one?
7-fluoro-2-(2-hydroxy-5-methoxybenzoyl)-4-phenylxanthen-9-one has a molecular weight of 440.43 g/mol, XLogP of 5.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-2-(2-hydroxy-5-methoxybenzoyl)-4-phenylxanthen-9-one is sourced from PubChem (CID 153408180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).