(2S)-1-(4-fluorophenyl)-2-(9H-xanthen-9-yl)butane-1,3-dione

C23H17FO3 — CID 1167366

IUPAC(2S)-1-(4-fluorophenyl)-2-(9H-xanthen-9-yl)butane-1,3-dione
SMILESCC(=O)[C@@H](C(=O)c1ccc(F)cc1)C1c2ccccc2Oc2ccccc21
InChIInChI=1S/C23H17FO3/c1-14(25)21(23(26)15-10-12-16(24)13-11-15)22-17-6-2-4-8-19(17)27-20-9-5-3-7-18(20)22/h2-13,21-22H,1H3/t21-/m1/s1
InChIKeyLHSFJGLRWCYDFF-OAQYLSRUSA-N
MW360.38 g/mol
LogP5.15
Rot. Bonds4

About (2S)-1-(4-fluorophenyl)-2-(9H-xanthen-9-yl)butane-1,3-dione

(2S)-1-(4-fluorophenyl)-2-(9H-xanthen-9-yl)butane-1,3-dione (PubChem CID 1167366) has the molecular formula C23H17FO3 and a molecular weight of 360.38 g/mol. Its IUPAC name is (2S)-1-(4-fluorophenyl)-2-(9H-xanthen-9-yl)butane-1,3-dione.

Molecular Properties

Compound Name(2S)-1-(4-fluorophenyl)-2-(9H-xanthen-9-yl)butane-1,3-dione
PubChem CID1167366
Molecular FormulaC23H17FO3
Molecular Weight360.38 g/mol
Exact Mass360.12
IUPAC Name(2S)-1-(4-fluorophenyl)-2-(9H-xanthen-9-yl)butane-1,3-dione
SMILESCC(=O)[C@@H](C(=O)c1ccc(F)cc1)C1c2ccccc2Oc2ccccc21
InChIInChI=1S/C23H17FO3/c1-14(25)21(23(26)15-10-12-16(24)13-11-15)22-17-6-2-4-8-19(17)27-20-9-5-3-7-18(20)22/h2-13,21-22H,1H3/t21-/m1/s1
InChIKeyLHSFJGLRWCYDFF-OAQYLSRUSA-N
XLogP5.15
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.38
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(9S)-2-fluoro-9H-xanthen-9-yl]-1-(4-methylphenyl)butane-1,3-dione
CID 92651914
(2S)-2-[(9S)-2-methyl-9H-xanthen-9-yl]-1-phenylbutane-1,3-dione
CID 1342733
ethyl 3-oxo-2-(9H-xanthen-9-yl)butanoate
CID 12676138
3-(4-cyanophenyl)-3-oxo-2-(9H-xanthen-9-yl)propanoate
CID 86754038
(2S)-2-[(9R)-2-chloro-9H-xanthen-9-yl]-1-(3-methoxyphenyl)butane-1,3-dione
CID 98154354
4-(4-fluorophenyl)-3-[(9S)-2-fluoro-9H-xanthen-9-yl]-4-hydroxybut-3-en-2-one
CID 6855988
3-methoxy-3-oxo-2-(9H-xanthen-9-yl)propanoic acid
CID 45357103
N'-(4-fluorobenzoyl)-9H-xanthene-9-carbohydrazide
CID 4687348
3-methyl-2-(9H-xanthen-9-yl)butanoic acid
CID 135032145
4-(4-fluorophenyl)-4-hydroxy-3-[(9S)-2-methoxy-9H-xanthen-9-yl]but-3-en-2-one
CID 7304355
2-(3-oxo-1H-2-benzofuran-1-yl)-1-phenylbutane-1,3-dione
CID 10756184
1-(9-deuterioxanthen-9-yl)propan-2-one
CID 101035388

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-fluorophenyl)-2-(9H-xanthen-9-yl)butane-1,3-dione?
The IUPAC name of (2S)-1-(4-fluorophenyl)-2-(9H-xanthen-9-yl)butane-1,3-dione (CID 1167366) is (2S)-1-(4-fluorophenyl)-2-(9H-xanthen-9-yl)butane-1,3-dione.
What is the SMILES notation for (2S)-1-(4-fluorophenyl)-2-(9H-xanthen-9-yl)butane-1,3-dione?
The canonical SMILES for (2S)-1-(4-fluorophenyl)-2-(9H-xanthen-9-yl)butane-1,3-dione is CC(=O)[C@@H](C(=O)c1ccc(F)cc1)C1c2ccccc2Oc2ccccc21.
What is the InChIKey of (2S)-1-(4-fluorophenyl)-2-(9H-xanthen-9-yl)butane-1,3-dione?
The InChIKey is LHSFJGLRWCYDFF-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H17FO3/c1-14(25)21(23(26)15-10-12-16(24)13-11-15)22-17-6-2-4-8-19(17)27-20-9-5-3-7-18(20)22/h2-13,21-22H,1H3/t21-/m1/s1.
What are the key properties of (2S)-1-(4-fluorophenyl)-2-(9H-xanthen-9-yl)butane-1,3-dione?
(2S)-1-(4-fluorophenyl)-2-(9H-xanthen-9-yl)butane-1,3-dione has a molecular weight of 360.38 g/mol, XLogP of 5.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-fluorophenyl)-2-(9H-xanthen-9-yl)butane-1,3-dione is sourced from PubChem (CID 1167366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).