(2S)-2-[(9S)-2-fluoro-9H-xanthen-9-yl]-1-(4-methylphenyl)butane-1,3-dione

C24H19FO3 — CID 92651914

IUPAC(2S)-2-[(9S)-2-fluoro-9H-xanthen-9-yl]-1-(4-methylphenyl)butane-1,3-dione
SMILESCC(=O)[C@@H](C(=O)c1ccc(C)cc1)[C@H]1c2ccccc2Oc2ccc(F)cc21
InChIInChI=1S/C24H19FO3/c1-14-7-9-16(10-8-14)24(27)22(15(2)26)23-18-5-3-4-6-20(18)28-21-12-11-17(25)13-19(21)23/h3-13,22-23H,1-2H3/t22-,23+/m1/s1
InChIKeyAPGJPSQTFULYFD-PKTZIBPZSA-N
MW374.41 g/mol
LogP5.46
Rot. Bonds4

About (2S)-2-[(9S)-2-fluoro-9H-xanthen-9-yl]-1-(4-methylphenyl)butane-1,3-dione

(2S)-2-[(9S)-2-fluoro-9H-xanthen-9-yl]-1-(4-methylphenyl)butane-1,3-dione (PubChem CID 92651914) has the molecular formula C24H19FO3 and a molecular weight of 374.41 g/mol. Its IUPAC name is (2S)-2-[(9S)-2-fluoro-9H-xanthen-9-yl]-1-(4-methylphenyl)butane-1,3-dione.

Molecular Properties

Compound Name(2S)-2-[(9S)-2-fluoro-9H-xanthen-9-yl]-1-(4-methylphenyl)butane-1,3-dione
PubChem CID92651914
Molecular FormulaC24H19FO3
Molecular Weight374.41 g/mol
Exact Mass374.13
IUPAC Name(2S)-2-[(9S)-2-fluoro-9H-xanthen-9-yl]-1-(4-methylphenyl)butane-1,3-dione
SMILESCC(=O)[C@@H](C(=O)c1ccc(C)cc1)[C@H]1c2ccccc2Oc2ccc(F)cc21
InChIInChI=1S/C24H19FO3/c1-14-7-9-16(10-8-14)24(27)22(15(2)26)23-18-5-3-4-6-20(18)28-21-12-11-17(25)13-19(21)23/h3-13,22-23H,1-2H3/t22-,23+/m1/s1
InChIKeyAPGJPSQTFULYFD-PKTZIBPZSA-N
XLogP5.46
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.41
LogP ≤ 55.46
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)-1-(4-fluorophenyl)-2-(9H-xanthen-9-yl)butane-1,3-dione
CID 1167366
(2S)-2-[(9S)-2-methyl-9H-xanthen-9-yl]-1-phenylbutane-1,3-dione
CID 1342733
(2S)-2-[(9R)-2-chloro-9H-xanthen-9-yl]-1-(3-methoxyphenyl)butane-1,3-dione
CID 98154354
ethyl 3-oxo-2-(9H-xanthen-9-yl)butanoate
CID 12676138
4-(4-fluorophenyl)-3-[(9S)-2-fluoro-9H-xanthen-9-yl]-4-hydroxybut-3-en-2-one
CID 6855988
3-(4-cyanophenyl)-3-oxo-2-(9H-xanthen-9-yl)propanoate
CID 86754038
3-methoxy-3-oxo-2-(9H-xanthen-9-yl)propanoic acid
CID 45357103
4-(4-fluorophenyl)-4-hydroxy-3-[(9S)-2-methoxy-9H-xanthen-9-yl]but-3-en-2-one
CID 7304355
(4S)-3-methylidene-4-[2-(4-methylphenyl)-2-oxoethyl]-4H-chromen-2-one
CID 135027642
3-methyl-2-(9H-xanthen-9-yl)butanoic acid
CID 135032145
N'-(4-fluorobenzoyl)-9H-xanthene-9-carbohydrazide
CID 4687348
2-methyl-1-(9H-xanthen-9-yl)propan-1-ol
CID 23562247

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(9S)-2-fluoro-9H-xanthen-9-yl]-1-(4-methylphenyl)butane-1,3-dione?
The IUPAC name of (2S)-2-[(9S)-2-fluoro-9H-xanthen-9-yl]-1-(4-methylphenyl)butane-1,3-dione (CID 92651914) is (2S)-2-[(9S)-2-fluoro-9H-xanthen-9-yl]-1-(4-methylphenyl)butane-1,3-dione.
What is the SMILES notation for (2S)-2-[(9S)-2-fluoro-9H-xanthen-9-yl]-1-(4-methylphenyl)butane-1,3-dione?
The canonical SMILES for (2S)-2-[(9S)-2-fluoro-9H-xanthen-9-yl]-1-(4-methylphenyl)butane-1,3-dione is CC(=O)[C@@H](C(=O)c1ccc(C)cc1)[C@H]1c2ccccc2Oc2ccc(F)cc21.
What is the InChIKey of (2S)-2-[(9S)-2-fluoro-9H-xanthen-9-yl]-1-(4-methylphenyl)butane-1,3-dione?
The InChIKey is APGJPSQTFULYFD-PKTZIBPZSA-N. The full InChI is InChI=1S/C24H19FO3/c1-14-7-9-16(10-8-14)24(27)22(15(2)26)23-18-5-3-4-6-20(18)28-21-12-11-17(25)13-19(21)23/h3-13,22-23H,1-2H3/t22-,23+/m1/s1.
What are the key properties of (2S)-2-[(9S)-2-fluoro-9H-xanthen-9-yl]-1-(4-methylphenyl)butane-1,3-dione?
(2S)-2-[(9S)-2-fluoro-9H-xanthen-9-yl]-1-(4-methylphenyl)butane-1,3-dione has a molecular weight of 374.41 g/mol, XLogP of 5.46, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(9S)-2-fluoro-9H-xanthen-9-yl]-1-(4-methylphenyl)butane-1,3-dione is sourced from PubChem (CID 92651914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).