3-[2-[(2-chloro-6-fluorophenyl)methyl]pent-4-enoyl]-4,5-diphenyl-1,3-oxazolidin-2-one

C27H23ClFNO3 — CID 59299483

IUPAC3-[2-[(2-chloro-6-fluorophenyl)methyl]pent-4-enoyl]-4,5-diphenyl-1,3-oxazolidin-2-one
SMILESC=CCC(Cc1c(F)cccc1Cl)C(=O)N1C(=O)OC(c2ccccc2)C1c1ccccc1
InChIInChI=1S/C27H23ClFNO3/c1-2-10-20(17-21-22(28)15-9-16-23(21)29)26(31)30-24(18-11-5-3-6-12-18)25(33-27(30)32)19-13-7-4-8-14-19/h2-9,11-16,20,24-25H,1,10,17H2
InChIKeyLLZZLQMDHKFTAV-UHFFFAOYSA-N
MW463.94 g/mol
LogP6.68
Rot. Bonds7

About 3-[2-[(2-chloro-6-fluorophenyl)methyl]pent-4-enoyl]-4,5-diphenyl-1,3-oxazolidin-2-one

3-[2-[(2-chloro-6-fluorophenyl)methyl]pent-4-enoyl]-4,5-diphenyl-1,3-oxazolidin-2-one (PubChem CID 59299483) has the molecular formula C27H23ClFNO3 and a molecular weight of 463.94 g/mol. Its IUPAC name is 3-[2-[(2-chloro-6-fluorophenyl)methyl]pent-4-enoyl]-4,5-diphenyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[2-[(2-chloro-6-fluorophenyl)methyl]pent-4-enoyl]-4,5-diphenyl-1,3-oxazolidin-2-one
PubChem CID59299483
Molecular FormulaC27H23ClFNO3
Molecular Weight463.94 g/mol
Exact Mass463.14
IUPAC Name3-[2-[(2-chloro-6-fluorophenyl)methyl]pent-4-enoyl]-4,5-diphenyl-1,3-oxazolidin-2-one
SMILESC=CCC(Cc1c(F)cccc1Cl)C(=O)N1C(=O)OC(c2ccccc2)C1c1ccccc1
InChIInChI=1S/C27H23ClFNO3/c1-2-10-20(17-21-22(28)15-9-16-23(21)29)26(31)30-24(18-11-5-3-6-12-18)25(33-27(30)32)19-13-7-4-8-14-19/h2-9,11-16,20,24-25H,1,10,17H2
InChIKeyLLZZLQMDHKFTAV-UHFFFAOYSA-N
XLogP6.68
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.94
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

US9611232, Example 19
CID 74221641
3-[(2,4-Dichlorophenyl)methyl]-5-(4-fluorophenyl)-1,3-oxazolidin-2-one
CID 137632177
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(2-chloro-4-fluoro-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
CID 164628258
1-(4-(2-((Benzyloxy)methyl)pyrrolidin-1-yl)piperidin-1-yl)-2-(2-chloro-6-fluorophenyl)ethanone
CID 86264520
US11141410, Example 66
CID 129273411
(4R)-3-[(3S)-3-(4-chlorophenyl)-3-(3,5-difluorophenyl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 134956973
(4S)-3-[(2S,3S)-2-azido-3-(4-chlorophenyl)-3-(3,5-difluorophenyl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 134956974
(4S)-3-[(3S)-3-(4-chlorophenyl)-3-(3,5-difluorophenyl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 134957330
(4S,5R)-3-((2R,3R)-2,3-Dimethyl-hexanoyl)-4,5-diphenyl-oxazolidin-2-one
CID 25232465
(4R,5S)-3-[(2S,5R)-6-(4-fluorophenyl)-2,5-dimethylcyclohex-3-ene-1-carbonyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 18635424
(4S)-3-[(5S)-5-(benzyloxy)-5-(4-fluorophenyl) pentanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 58895863
(4s,5r)-5-[3,5-Bis(trifluoromethyl)phenyl]-3-(2-chloro-6-fluorobenzyl)-4-methyl-1,3-oxazolidin-2-one
CID 59135125

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2-chloro-6-fluorophenyl)methyl]pent-4-enoyl]-4,5-diphenyl-1,3-oxazolidin-2-one?
The IUPAC name of 3-[2-[(2-chloro-6-fluorophenyl)methyl]pent-4-enoyl]-4,5-diphenyl-1,3-oxazolidin-2-one (CID 59299483) is 3-[2-[(2-chloro-6-fluorophenyl)methyl]pent-4-enoyl]-4,5-diphenyl-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[2-[(2-chloro-6-fluorophenyl)methyl]pent-4-enoyl]-4,5-diphenyl-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[2-[(2-chloro-6-fluorophenyl)methyl]pent-4-enoyl]-4,5-diphenyl-1,3-oxazolidin-2-one is C=CCC(Cc1c(F)cccc1Cl)C(=O)N1C(=O)OC(c2ccccc2)C1c1ccccc1.
What is the InChIKey of 3-[2-[(2-chloro-6-fluorophenyl)methyl]pent-4-enoyl]-4,5-diphenyl-1,3-oxazolidin-2-one?
The InChIKey is LLZZLQMDHKFTAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClFNO3/c1-2-10-20(17-21-22(28)15-9-16-23(21)29)26(31)30-24(18-11-5-3-6-12-18)25(33-27(30)32)19-13-7-4-8-14-19/h2-9,11-16,20,24-25H,1,10,17H2.
What are the key properties of 3-[2-[(2-chloro-6-fluorophenyl)methyl]pent-4-enoyl]-4,5-diphenyl-1,3-oxazolidin-2-one?
3-[2-[(2-chloro-6-fluorophenyl)methyl]pent-4-enoyl]-4,5-diphenyl-1,3-oxazolidin-2-one has a molecular weight of 463.94 g/mol, XLogP of 6.68, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2-chloro-6-fluorophenyl)methyl]pent-4-enoyl]-4,5-diphenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 59299483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).