3-[2-(4-fluorophenyl)-5-hydroxy-4-oxo-7-phenylmethoxychromen-8-yl]oxypentane-2,4-dione

C27H21FO7 — CID 172693463

IUPAC3-[2-(4-fluorophenyl)-5-hydroxy-4-oxo-7-phenylmethoxychromen-8-yl]oxypentane-2,4-dione
SMILESCC(=O)C(Oc1c(OCc2ccccc2)cc(O)c2c(=O)cc(-c3ccc(F)cc3)oc12)C(C)=O
InChIInChI=1S/C27H21FO7/c1-15(29)25(16(2)30)35-26-23(33-14-17-6-4-3-5-7-17)13-21(32)24-20(31)12-22(34-27(24)26)18-8-10-19(28)11-9-18/h3-13,25,32H,14H2,1-2H3
InChIKeyBZOFDIABYNPICO-UHFFFAOYSA-N
MW476.46 g/mol
LogP4.81
Rot. Bonds8

About 3-[2-(4-fluorophenyl)-5-hydroxy-4-oxo-7-phenylmethoxychromen-8-yl]oxypentane-2,4-dione

3-[2-(4-fluorophenyl)-5-hydroxy-4-oxo-7-phenylmethoxychromen-8-yl]oxypentane-2,4-dione (PubChem CID 172693463) has the molecular formula C27H21FO7 and a molecular weight of 476.46 g/mol. Its IUPAC name is 3-[2-(4-fluorophenyl)-5-hydroxy-4-oxo-7-phenylmethoxychromen-8-yl]oxypentane-2,4-dione.

Molecular Properties

Compound Name3-[2-(4-fluorophenyl)-5-hydroxy-4-oxo-7-phenylmethoxychromen-8-yl]oxypentane-2,4-dione
PubChem CID172693463
Molecular FormulaC27H21FO7
Molecular Weight476.46 g/mol
Exact Mass476.13
IUPAC Name3-[2-(4-fluorophenyl)-5-hydroxy-4-oxo-7-phenylmethoxychromen-8-yl]oxypentane-2,4-dione
SMILESCC(=O)C(Oc1c(OCc2ccccc2)cc(O)c2c(=O)cc(-c3ccc(F)cc3)oc12)C(C)=O
InChIInChI=1S/C27H21FO7/c1-15(29)25(16(2)30)35-26-23(33-14-17-6-4-3-5-7-17)13-21(32)24-20(31)12-22(34-27(24)26)18-8-10-19(28)11-9-18/h3-13,25,32H,14H2,1-2H3
InChIKeyBZOFDIABYNPICO-UHFFFAOYSA-N
XLogP4.81
TPSA103.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.46
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-fluorophenyl)-5-hydroxy-4-oxo-7-phenylmethoxychromen-8-yl]oxypentane-2,4-dione?
The IUPAC name of 3-[2-(4-fluorophenyl)-5-hydroxy-4-oxo-7-phenylmethoxychromen-8-yl]oxypentane-2,4-dione (CID 172693463) is 3-[2-(4-fluorophenyl)-5-hydroxy-4-oxo-7-phenylmethoxychromen-8-yl]oxypentane-2,4-dione.
What is the SMILES notation for 3-[2-(4-fluorophenyl)-5-hydroxy-4-oxo-7-phenylmethoxychromen-8-yl]oxypentane-2,4-dione?
The canonical SMILES for 3-[2-(4-fluorophenyl)-5-hydroxy-4-oxo-7-phenylmethoxychromen-8-yl]oxypentane-2,4-dione is CC(=O)C(Oc1c(OCc2ccccc2)cc(O)c2c(=O)cc(-c3ccc(F)cc3)oc12)C(C)=O.
What is the InChIKey of 3-[2-(4-fluorophenyl)-5-hydroxy-4-oxo-7-phenylmethoxychromen-8-yl]oxypentane-2,4-dione?
The InChIKey is BZOFDIABYNPICO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21FO7/c1-15(29)25(16(2)30)35-26-23(33-14-17-6-4-3-5-7-17)13-21(32)24-20(31)12-22(34-27(24)26)18-8-10-19(28)11-9-18/h3-13,25,32H,14H2,1-2H3.
What are the key properties of 3-[2-(4-fluorophenyl)-5-hydroxy-4-oxo-7-phenylmethoxychromen-8-yl]oxypentane-2,4-dione?
3-[2-(4-fluorophenyl)-5-hydroxy-4-oxo-7-phenylmethoxychromen-8-yl]oxypentane-2,4-dione has a molecular weight of 476.46 g/mol, XLogP of 4.81, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-fluorophenyl)-5-hydroxy-4-oxo-7-phenylmethoxychromen-8-yl]oxypentane-2,4-dione is sourced from PubChem (CID 172693463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).