4-(4-fluorophenyl)-3-[(9S)-2-fluoro-9H-xanthen-9-yl]-4-hydroxybut-3-en-2-one

C23H16F2O3 — CID 6855988

IUPAC4-(4-fluorophenyl)-3-[(9S)-2-fluoro-9H-xanthen-9-yl]-4-hydroxybut-3-en-2-one
SMILESCC(=O)C(=C(O)c1ccc(F)cc1)[C@H]1c2ccccc2Oc2ccc(F)cc21
InChIInChI=1S/C23H16F2O3/c1-13(26)21(23(27)14-6-8-15(24)9-7-14)22-17-4-2-3-5-19(17)28-20-11-10-16(25)12-18(20)22/h2-12,22,27H,1H3/t22-/m0/s1
InChIKeyHDBYKRAZNBYCAX-QFIPXVFZSA-N
MW378.37 g/mol
LogP5.76
Rot. Bonds3

About 4-(4-fluorophenyl)-3-[(9S)-2-fluoro-9H-xanthen-9-yl]-4-hydroxybut-3-en-2-one

4-(4-fluorophenyl)-3-[(9S)-2-fluoro-9H-xanthen-9-yl]-4-hydroxybut-3-en-2-one (PubChem CID 6855988) has the molecular formula C23H16F2O3 and a molecular weight of 378.37 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-3-[(9S)-2-fluoro-9H-xanthen-9-yl]-4-hydroxybut-3-en-2-one.

Molecular Properties

Compound Name4-(4-fluorophenyl)-3-[(9S)-2-fluoro-9H-xanthen-9-yl]-4-hydroxybut-3-en-2-one
PubChem CID6855988
Molecular FormulaC23H16F2O3
Molecular Weight378.37 g/mol
Exact Mass378.11
IUPAC Name4-(4-fluorophenyl)-3-[(9S)-2-fluoro-9H-xanthen-9-yl]-4-hydroxybut-3-en-2-one
SMILESCC(=O)C(=C(O)c1ccc(F)cc1)[C@H]1c2ccccc2Oc2ccc(F)cc21
InChIInChI=1S/C23H16F2O3/c1-13(26)21(23(27)14-6-8-15(24)9-7-14)22-17-4-2-3-5-19(17)28-20-11-10-16(25)12-18(20)22/h2-12,22,27H,1H3/t22-/m0/s1
InChIKeyHDBYKRAZNBYCAX-QFIPXVFZSA-N
XLogP5.76
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.37
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-(4-fluorophenyl)-4-hydroxy-3-[(9S)-2-methoxy-9H-xanthen-9-yl]but-3-en-2-one
CID 7304355
(E)-3-[(9R)-2-chloro-9H-xanthen-9-yl]-4-hydroxy-4-phenylbut-3-en-2-one
CID 2175959
(2S)-2-[(9S)-2-fluoro-9H-xanthen-9-yl]-1-(4-methylphenyl)butane-1,3-dione
CID 92651914
N'-(4-fluorobenzoyl)-9H-xanthene-9-carbohydrazide
CID 4687348
(2S)-1-(4-fluorophenyl)-2-(9H-xanthen-9-yl)butane-1,3-dione
CID 1167366
2-(phenylcarbamoyl)-9H-xanthene-9-carboxylic acid
CID 174554133
2,3-dimethyl-9H-xanthene-9-carboxylic acid
CID 139807013
sodium;hydride;9H-xanthene-9-carboxylic acid
CID 174314940
N-[(3-fluorophenyl)methyl]-N-methyl-9H-xanthene-9-carboxamide
CID 9094452
1-chloro-9H-xanthene-9-carboxylic acid
CID 54410254
(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-(9H-xanthen-9-yl)methanone
CID 4999106
2-methyl-1-(9H-xanthen-9-yl)propan-1-one
CID 79299133

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-3-[(9S)-2-fluoro-9H-xanthen-9-yl]-4-hydroxybut-3-en-2-one?
The IUPAC name of 4-(4-fluorophenyl)-3-[(9S)-2-fluoro-9H-xanthen-9-yl]-4-hydroxybut-3-en-2-one (CID 6855988) is 4-(4-fluorophenyl)-3-[(9S)-2-fluoro-9H-xanthen-9-yl]-4-hydroxybut-3-en-2-one.
What is the SMILES notation for 4-(4-fluorophenyl)-3-[(9S)-2-fluoro-9H-xanthen-9-yl]-4-hydroxybut-3-en-2-one?
The canonical SMILES for 4-(4-fluorophenyl)-3-[(9S)-2-fluoro-9H-xanthen-9-yl]-4-hydroxybut-3-en-2-one is CC(=O)C(=C(O)c1ccc(F)cc1)[C@H]1c2ccccc2Oc2ccc(F)cc21.
What is the InChIKey of 4-(4-fluorophenyl)-3-[(9S)-2-fluoro-9H-xanthen-9-yl]-4-hydroxybut-3-en-2-one?
The InChIKey is HDBYKRAZNBYCAX-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H16F2O3/c1-13(26)21(23(27)14-6-8-15(24)9-7-14)22-17-4-2-3-5-19(17)28-20-11-10-16(25)12-18(20)22/h2-12,22,27H,1H3/t22-/m0/s1.
What are the key properties of 4-(4-fluorophenyl)-3-[(9S)-2-fluoro-9H-xanthen-9-yl]-4-hydroxybut-3-en-2-one?
4-(4-fluorophenyl)-3-[(9S)-2-fluoro-9H-xanthen-9-yl]-4-hydroxybut-3-en-2-one has a molecular weight of 378.37 g/mol, XLogP of 5.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-3-[(9S)-2-fluoro-9H-xanthen-9-yl]-4-hydroxybut-3-en-2-one is sourced from PubChem (CID 6855988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).