lithium;3-[3-(3-aminophenyl)pentanoyl]-4-phenyl-1,3-oxazolidin-2-one;(E)-pent-2-enoic acid;(E)-pent-2-enoyl chloride;3-[(E)-pent-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one;4-phenyl-1,3-oxazolidin-3-id-2-one

C53H60ClLiN4O11 — CID 158007856

IUPAClithium;3-[3-(3-aminophenyl)pentanoyl]-4-phenyl-1,3-oxazolidin-2-one;(E)-pent-2-enoic acid;(E)-pent-2-enoyl chloride;3-[(E)-pent-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one;4-phenyl-1,3-oxazolidin-3-id-2-one
SMILESCC/C=C/C(=O)Cl.CC/C=C/C(=O)N1C(=O)OCC1c1ccccc1.CC/C=C/C(=O)O.CCC(CC(=O)N1C(=O)OCC1c1ccccc1)c1cccc(N)c1.O=C1[N-]C(c2ccccc2)CO1.[Li+]
InChIInChI=1S/C20H22N2O3.C14H15NO3.C9H9NO2.C5H7ClO.C5H8O2.Li/c1-2-14(16-9-6-10-17(21)11-16)12-19(23)22-18(13-25-20(22)24)15-7-4-3-5-8-15;1-2-3-9-13(16)15-12(10-18-14(15)17)11-7-5-4-6-8-11;11-9-10-8(6-12-9)7-4-2-1-3-5-7;2*1-2-3-4-5(6)7;/h3-11,14,18H,2,12-13,21H2,1H3;3-9,12H,2,10H2,1H3;1-5,8H,6H2,(H,10,11);3-4H,2H2,1H3;3-4H,2H2,1H3,(H,6,7);/q;;;;;+1/p-1/b;9-3+;;2*4-3+;
InChIKeyFEMYCTINUQUKKP-FWMAWODISA-M
MW971.47 g/mol
LogP8.56
Rot. Bonds13

About lithium;3-[3-(3-aminophenyl)pentanoyl]-4-phenyl-1,3-oxazolidin-2-one;(E)-pent-2-enoic acid;(E)-pent-2-enoyl chloride;3-[(E)-pent-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one;4-phenyl-1,3-oxazolidin-3-id-2-one

lithium;3-[3-(3-aminophenyl)pentanoyl]-4-phenyl-1,3-oxazolidin-2-one;(E)-pent-2-enoic acid;(E)-pent-2-enoyl chloride;3-[(E)-pent-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one;4-phenyl-1,3-oxazolidin-3-id-2-one (PubChem CID 158007856) has the molecular formula C53H60ClLiN4O11 and a molecular weight of 971.47 g/mol. Its IUPAC name is lithium;3-[3-(3-aminophenyl)pentanoyl]-4-phenyl-1,3-oxazolidin-2-one;(E)-pent-2-enoic acid;(E)-pent-2-enoyl chloride;3-[(E)-pent-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one;4-phenyl-1,3-oxazolidin-3-id-2-one.

Molecular Properties

Compound Namelithium;3-[3-(3-aminophenyl)pentanoyl]-4-phenyl-1,3-oxazolidin-2-one;(E)-pent-2-enoic acid;(E)-pent-2-enoyl chloride;3-[(E)-pent-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one;4-phenyl-1,3-oxazolidin-3-id-2-one
PubChem CID158007856
Molecular FormulaC53H60ClLiN4O11
Molecular Weight971.47 g/mol
Exact Mass970.41
IUPAC Namelithium;3-[3-(3-aminophenyl)pentanoyl]-4-phenyl-1,3-oxazolidin-2-one;(E)-pent-2-enoic acid;(E)-pent-2-enoyl chloride;3-[(E)-pent-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one;4-phenyl-1,3-oxazolidin-3-id-2-one
SMILESCC/C=C/C(=O)Cl.CC/C=C/C(=O)N1C(=O)OCC1c1ccccc1.CC/C=C/C(=O)O.CCC(CC(=O)N1C(=O)OCC1c1ccccc1)c1cccc(N)c1.O=C1[N-]C(c2ccccc2)CO1.[Li+]
InChIInChI=1S/C20H22N2O3.C14H15NO3.C9H9NO2.C5H7ClO.C5H8O2.Li/c1-2-14(16-9-6-10-17(21)11-16)12-19(23)22-18(13-25-20(22)24)15-7-4-3-5-8-15;1-2-3-9-13(16)15-12(10-18-14(15)17)11-7-5-4-6-8-11;11-9-10-8(6-12-9)7-4-2-1-3-5-7;2*1-2-3-4-5(6)7;/h3-11,14,18H,2,12-13,21H2,1H3;3-9,12H,2,10H2,1H3;1-5,8H,6H2,(H,10,11);3-4H,2H2,1H3;3-4H,2H2,1H3,(H,6,7);/q;;;;;+1/p-1/b;9-3+;;2*4-3+;
InChIKeyFEMYCTINUQUKKP-FWMAWODISA-M
XLogP8.56
TPSA214.01 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500971.47
LogP ≤ 58.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze lithium;3-[3-(3-aminophenyl)pentanoyl]-4-phenyl-1,3-oxazolidin-2-one;(E)-pent-2-enoic acid;(E)-pent-2-enoyl chloride;3-[(E)-pent-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one;4-phenyl-1,3-oxazolidin-3-id-2-one with MolForge

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Related Compounds

(4S)-3-[3-(3-aminophenyl)pentanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 71776304
(4S)-3-[(3S)-3-(3-aminophenyl)pentanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 97102609
(4S)-3-[(3R)-3-[3-(dibenzylamino)phenyl]pentanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 10601997
(4S)-3-[(E)-hex-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 101031105
3-(3-methylbutanoyl)-4-phenyl-1,3-oxazolidin-2-one
CID 67991997
(4S)-3-[3-(2,6-dichloro-4-pyridinyl)butanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 174188865
(4R)-4-phenyl-3-(3-phenylpent-4-enoyl)-1,3-oxazolidin-2-one
CID 15314139
(4R)-3-[3-(3-methoxyphenyl)pent-4-enoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 15314141
(4S)-3-[(3R)-4-methyl-3-phenylpent-4-enoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 163564616
(4R)-3-[(E)-3-methylpent-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 101113986
3-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one;ethane
CID 144871050
(4S)-3-[(E)-3-naphthalen-1-ylprop-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 170696027

Frequently Asked Questions

What is the IUPAC name of lithium;3-[3-(3-aminophenyl)pentanoyl]-4-phenyl-1,3-oxazolidin-2-one;(E)-pent-2-enoic acid;(E)-pent-2-enoyl chloride;3-[(E)-pent-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one;4-phenyl-1,3-oxazolidin-3-id-2-one?
The IUPAC name of lithium;3-[3-(3-aminophenyl)pentanoyl]-4-phenyl-1,3-oxazolidin-2-one;(E)-pent-2-enoic acid;(E)-pent-2-enoyl chloride;3-[(E)-pent-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one;4-phenyl-1,3-oxazolidin-3-id-2-one (CID 158007856) is lithium;3-[3-(3-aminophenyl)pentanoyl]-4-phenyl-1,3-oxazolidin-2-one;(E)-pent-2-enoic acid;(E)-pent-2-enoyl chloride;3-[(E)-pent-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one;4-phenyl-1,3-oxazolidin-3-id-2-one.
What is the SMILES notation for lithium;3-[3-(3-aminophenyl)pentanoyl]-4-phenyl-1,3-oxazolidin-2-one;(E)-pent-2-enoic acid;(E)-pent-2-enoyl chloride;3-[(E)-pent-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one;4-phenyl-1,3-oxazolidin-3-id-2-one?
The canonical SMILES for lithium;3-[3-(3-aminophenyl)pentanoyl]-4-phenyl-1,3-oxazolidin-2-one;(E)-pent-2-enoic acid;(E)-pent-2-enoyl chloride;3-[(E)-pent-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one;4-phenyl-1,3-oxazolidin-3-id-2-one is CC/C=C/C(=O)Cl.CC/C=C/C(=O)N1C(=O)OCC1c1ccccc1.CC/C=C/C(=O)O.CCC(CC(=O)N1C(=O)OCC1c1ccccc1)c1cccc(N)c1.O=C1[N-]C(c2ccccc2)CO1.[Li+].
What is the InChIKey of lithium;3-[3-(3-aminophenyl)pentanoyl]-4-phenyl-1,3-oxazolidin-2-one;(E)-pent-2-enoic acid;(E)-pent-2-enoyl chloride;3-[(E)-pent-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one;4-phenyl-1,3-oxazolidin-3-id-2-one?
The InChIKey is FEMYCTINUQUKKP-FWMAWODISA-M. The full InChI is InChI=1S/C20H22N2O3.C14H15NO3.C9H9NO2.C5H7ClO.C5H8O2.Li/c1-2-14(16-9-6-10-17(21)11-16)12-19(23)22-18(13-25-20(22)24)15-7-4-3-5-8-15;1-2-3-9-13(16)15-12(10-18-14(15)17)11-7-5-4-6-8-11;11-9-10-8(6-12-9)7-4-2-1-3-5-7;2*1-2-3-4-5(6)7;/h3-11,14,18H,2,12-13,21H2,1H3;3-9,12H,2,10H2,1H3;1-5,8H,6H2,(H,10,11);3-4H,2H2,1H3;3-4H,2H2,1H3,(H,6,7);/q;;;;;+1/p-1/b;9-3+;;2*4-3+;.
What are the key properties of lithium;3-[3-(3-aminophenyl)pentanoyl]-4-phenyl-1,3-oxazolidin-2-one;(E)-pent-2-enoic acid;(E)-pent-2-enoyl chloride;3-[(E)-pent-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one;4-phenyl-1,3-oxazolidin-3-id-2-one?
lithium;3-[3-(3-aminophenyl)pentanoyl]-4-phenyl-1,3-oxazolidin-2-one;(E)-pent-2-enoic acid;(E)-pent-2-enoyl chloride;3-[(E)-pent-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one;4-phenyl-1,3-oxazolidin-3-id-2-one has a molecular weight of 971.47 g/mol, XLogP of 8.56, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;3-[3-(3-aminophenyl)pentanoyl]-4-phenyl-1,3-oxazolidin-2-one;(E)-pent-2-enoic acid;(E)-pent-2-enoyl chloride;3-[(E)-pent-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one;4-phenyl-1,3-oxazolidin-3-id-2-one is sourced from PubChem (CID 158007856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).