4-(4-fluorophenyl)-4-hydroxy-3-[(9S)-2-methoxy-9H-xanthen-9-yl]but-3-en-2-one

C24H19FO4 — CID 7304355

IUPAC4-(4-fluorophenyl)-4-hydroxy-3-[(9S)-2-methoxy-9H-xanthen-9-yl]but-3-en-2-one
SMILESCOc1ccc2c(c1)[C@@H](C(C(C)=O)=C(O)c1ccc(F)cc1)c1ccccc1O2
InChIInChI=1S/C24H19FO4/c1-14(26)22(24(27)15-7-9-16(25)10-8-15)23-18-5-3-4-6-20(18)29-21-12-11-17(28-2)13-19(21)23/h3-13,23,27H,1-2H3/t23-/m0/s1
InChIKeyDNGONYVMXLUMHZ-QHCPKHFHSA-N
MW390.41 g/mol
LogP5.63
Rot. Bonds4

About 4-(4-fluorophenyl)-4-hydroxy-3-[(9S)-2-methoxy-9H-xanthen-9-yl]but-3-en-2-one

4-(4-fluorophenyl)-4-hydroxy-3-[(9S)-2-methoxy-9H-xanthen-9-yl]but-3-en-2-one (PubChem CID 7304355) has the molecular formula C24H19FO4 and a molecular weight of 390.41 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-4-hydroxy-3-[(9S)-2-methoxy-9H-xanthen-9-yl]but-3-en-2-one.

Molecular Properties

Compound Name4-(4-fluorophenyl)-4-hydroxy-3-[(9S)-2-methoxy-9H-xanthen-9-yl]but-3-en-2-one
PubChem CID7304355
Molecular FormulaC24H19FO4
Molecular Weight390.41 g/mol
Exact Mass390.13
IUPAC Name4-(4-fluorophenyl)-4-hydroxy-3-[(9S)-2-methoxy-9H-xanthen-9-yl]but-3-en-2-one
SMILESCOc1ccc2c(c1)[C@@H](C(C(C)=O)=C(O)c1ccc(F)cc1)c1ccccc1O2
InChIInChI=1S/C24H19FO4/c1-14(26)22(24(27)15-7-9-16(25)10-8-15)23-18-5-3-4-6-20(18)29-21-12-11-17(28-2)13-19(21)23/h3-13,23,27H,1-2H3/t23-/m0/s1
InChIKeyDNGONYVMXLUMHZ-QHCPKHFHSA-N
XLogP5.63
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.41
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-3-[(9S)-2-fluoro-9H-xanthen-9-yl]-4-hydroxybut-3-en-2-one
CID 6855988
(E)-3-[(9R)-2-chloro-9H-xanthen-9-yl]-4-hydroxy-4-phenylbut-3-en-2-one
CID 2175959
2,6-dimethoxy-9H-xanthene-9-carboxylic acid
CID 23283018
N-(3-methoxyphenyl)-9H-xanthene-9-carboxamide
CID 669610
(2-methoxy-9H-xanthen-9-yl)-triphenylphosphanium
CID 102414096
3-methoxy-6-methyl-5,6-dihydrobenzo[b][1]benzoxepin-5-ol
CID 86019296
(2S)-1-(4-fluorophenyl)-2-(9H-xanthen-9-yl)butane-1,3-dione
CID 1167366
N'-(4-fluorobenzoyl)-9H-xanthene-9-carbohydrazide
CID 4687348
(11S)-2-methoxy-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxylic acid
CID 129362599
2-(4-fluorophenoxy)ethyl 9H-xanthene-9-carboxylate
CID 7706701
9H-fluoren-9-ylmethyl acetate;2-methoxy-9-methyl-9H-xanthene
CID 91286921
2-(phenylcarbamoyl)-9H-xanthene-9-carboxylic acid
CID 174554133

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-4-hydroxy-3-[(9S)-2-methoxy-9H-xanthen-9-yl]but-3-en-2-one?
The IUPAC name of 4-(4-fluorophenyl)-4-hydroxy-3-[(9S)-2-methoxy-9H-xanthen-9-yl]but-3-en-2-one (CID 7304355) is 4-(4-fluorophenyl)-4-hydroxy-3-[(9S)-2-methoxy-9H-xanthen-9-yl]but-3-en-2-one.
What is the SMILES notation for 4-(4-fluorophenyl)-4-hydroxy-3-[(9S)-2-methoxy-9H-xanthen-9-yl]but-3-en-2-one?
The canonical SMILES for 4-(4-fluorophenyl)-4-hydroxy-3-[(9S)-2-methoxy-9H-xanthen-9-yl]but-3-en-2-one is COc1ccc2c(c1)[C@@H](C(C(C)=O)=C(O)c1ccc(F)cc1)c1ccccc1O2.
What is the InChIKey of 4-(4-fluorophenyl)-4-hydroxy-3-[(9S)-2-methoxy-9H-xanthen-9-yl]but-3-en-2-one?
The InChIKey is DNGONYVMXLUMHZ-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H19FO4/c1-14(26)22(24(27)15-7-9-16(25)10-8-15)23-18-5-3-4-6-20(18)29-21-12-11-17(28-2)13-19(21)23/h3-13,23,27H,1-2H3/t23-/m0/s1.
What are the key properties of 4-(4-fluorophenyl)-4-hydroxy-3-[(9S)-2-methoxy-9H-xanthen-9-yl]but-3-en-2-one?
4-(4-fluorophenyl)-4-hydroxy-3-[(9S)-2-methoxy-9H-xanthen-9-yl]but-3-en-2-one has a molecular weight of 390.41 g/mol, XLogP of 5.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-4-hydroxy-3-[(9S)-2-methoxy-9H-xanthen-9-yl]but-3-en-2-one is sourced from PubChem (CID 7304355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).