butane;3-(4-chlorophenyl)-4-(3-methoxyphenyl)-1,3-oxazolidin-2-one;ethane;methoxyethane;(3E)-3-[methyl-(methylideneamino)hydrazinylidene]butanal

C31H49ClN4O5 — CID 143702712

IUPACbutane;3-(4-chlorophenyl)-4-(3-methoxyphenyl)-1,3-oxazolidin-2-one;ethane;methoxyethane;(3E)-3-[methyl-(methylideneamino)hydrazinylidene]butanal
SMILESC=NN(C)/N=C(\C)CC=O.CC.CCCC.CCOC.COc1cccc(C2COC(=O)N2c2ccc(Cl)cc2)c1
InChIInChI=1S/C16H14ClNO3.C6H11N3O.C4H10.C3H8O.C2H6/c1-20-14-4-2-3-11(9-14)15-10-21-16(19)18(15)13-7-5-12(17)6-8-13;1-6(4-5-10)8-9(3)7-2;2*1-3-4-2;1-2/h2-9,15H,10H2,1H3;5H,2,4H2,1,3H3;3-4H2,1-2H3;3H2,1-2H3;1-2H3/b;8-6+;;;
InChIKeyLKKRVLWGBFVUPY-AJLIAWONSA-N
MW593.21 g/mol
LogP8.03
Rot. Bonds9

About butane;3-(4-chlorophenyl)-4-(3-methoxyphenyl)-1,3-oxazolidin-2-one;ethane;methoxyethane;(3E)-3-[methyl-(methylideneamino)hydrazinylidene]butanal

butane;3-(4-chlorophenyl)-4-(3-methoxyphenyl)-1,3-oxazolidin-2-one;ethane;methoxyethane;(3E)-3-[methyl-(methylideneamino)hydrazinylidene]butanal (PubChem CID 143702712) has the molecular formula C31H49ClN4O5 and a molecular weight of 593.21 g/mol. Its IUPAC name is butane;3-(4-chlorophenyl)-4-(3-methoxyphenyl)-1,3-oxazolidin-2-one;ethane;methoxyethane;(3E)-3-[methyl-(methylideneamino)hydrazinylidene]butanal.

Molecular Properties

Compound Namebutane;3-(4-chlorophenyl)-4-(3-methoxyphenyl)-1,3-oxazolidin-2-one;ethane;methoxyethane;(3E)-3-[methyl-(methylideneamino)hydrazinylidene]butanal
PubChem CID143702712
Molecular FormulaC31H49ClN4O5
Molecular Weight593.21 g/mol
Exact Mass592.34
IUPAC Namebutane;3-(4-chlorophenyl)-4-(3-methoxyphenyl)-1,3-oxazolidin-2-one;ethane;methoxyethane;(3E)-3-[methyl-(methylideneamino)hydrazinylidene]butanal
SMILESC=NN(C)/N=C(\C)CC=O.CC.CCCC.CCOC.COc1cccc(C2COC(=O)N2c2ccc(Cl)cc2)c1
InChIInChI=1S/C16H14ClNO3.C6H11N3O.C4H10.C3H8O.C2H6/c1-20-14-4-2-3-11(9-14)15-10-21-16(19)18(15)13-7-5-12(17)6-8-13;1-6(4-5-10)8-9(3)7-2;2*1-3-4-2;1-2/h2-9,15H,10H2,1H3;5H,2,4H2,1,3H3;3-4H2,1-2H3;3H2,1-2H3;1-2H3/b;8-6+;;;
InChIKeyLKKRVLWGBFVUPY-AJLIAWONSA-N
XLogP8.03
TPSA93.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.21
LogP ≤ 58.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4S)-3-(4-chlorophenyl)-4-(3-phenoxyphenyl)-1,3-oxazolidin-2-one
CID 59485641
(4S)-3-(3-methoxyphenyl)-4-phenyl-1,3-oxazolidin-2-one
CID 34179074
ethane;3-(4-methoxyphenyl)-4-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
CID 143702740
(4S,5S)-3-(4-chlorophenyl)-5-[[4-(diethylaminomethyl)triazol-1-yl]methyl]-4-(3-methoxyphenyl)-1,3-oxazolidin-2-one;(4S,5S)-3-(4-chlorophenyl)-5-[[4-(hydroxymethyl)triazol-1-yl]methyl]-4-(3-methoxyphenyl)-1,3-oxazolidin-2-one
CID 158366811
(4S)-3-[4-(4-chlorophenoxy)phenyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one;methanol
CID 143702684
(1R)-2-(4-chlorophenyl)-1-(3-methoxyphenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one
CID 950519
(4S)-5-(4-chlorophenyl)-4-(3-methoxyphenyl)-1,1-dioxo-1,2,5-thiadiazolidine-2-carboxylic acid
CID 141210116
(4R)-3-[3-(3-methoxyphenyl)pent-4-enoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 15314141
1-(3-chloro-4-fluorophenyl)-4-hydroxy-2-(3-methoxyphenyl)-3-propanoyl-2H-pyrrol-5-one
CID 108666475
methyl 2-[(4S)-3-(3-chlorophenyl)-2-oxo-1,3-oxazolidin-4-yl]acetate
CID 122373868
(4R)-3-(4-chlorophenyl)-4-(3-methoxyphenyl)-5-(oxan-2-yloxymethyl)-1,3-oxazolidin-2-one
CID 150152788
3-(4-chlorophenyl)-4-methyl-1,3-oxazolidin-2-one
CID 14268537

Frequently Asked Questions

What is the IUPAC name of butane;3-(4-chlorophenyl)-4-(3-methoxyphenyl)-1,3-oxazolidin-2-one;ethane;methoxyethane;(3E)-3-[methyl-(methylideneamino)hydrazinylidene]butanal?
The IUPAC name of butane;3-(4-chlorophenyl)-4-(3-methoxyphenyl)-1,3-oxazolidin-2-one;ethane;methoxyethane;(3E)-3-[methyl-(methylideneamino)hydrazinylidene]butanal (CID 143702712) is butane;3-(4-chlorophenyl)-4-(3-methoxyphenyl)-1,3-oxazolidin-2-one;ethane;methoxyethane;(3E)-3-[methyl-(methylideneamino)hydrazinylidene]butanal.
What is the SMILES notation for butane;3-(4-chlorophenyl)-4-(3-methoxyphenyl)-1,3-oxazolidin-2-one;ethane;methoxyethane;(3E)-3-[methyl-(methylideneamino)hydrazinylidene]butanal?
The canonical SMILES for butane;3-(4-chlorophenyl)-4-(3-methoxyphenyl)-1,3-oxazolidin-2-one;ethane;methoxyethane;(3E)-3-[methyl-(methylideneamino)hydrazinylidene]butanal is C=NN(C)/N=C(\C)CC=O.CC.CCCC.CCOC.COc1cccc(C2COC(=O)N2c2ccc(Cl)cc2)c1.
What is the InChIKey of butane;3-(4-chlorophenyl)-4-(3-methoxyphenyl)-1,3-oxazolidin-2-one;ethane;methoxyethane;(3E)-3-[methyl-(methylideneamino)hydrazinylidene]butanal?
The InChIKey is LKKRVLWGBFVUPY-AJLIAWONSA-N. The full InChI is InChI=1S/C16H14ClNO3.C6H11N3O.C4H10.C3H8O.C2H6/c1-20-14-4-2-3-11(9-14)15-10-21-16(19)18(15)13-7-5-12(17)6-8-13;1-6(4-5-10)8-9(3)7-2;2*1-3-4-2;1-2/h2-9,15H,10H2,1H3;5H,2,4H2,1,3H3;3-4H2,1-2H3;3H2,1-2H3;1-2H3/b;8-6+;;;.
What are the key properties of butane;3-(4-chlorophenyl)-4-(3-methoxyphenyl)-1,3-oxazolidin-2-one;ethane;methoxyethane;(3E)-3-[methyl-(methylideneamino)hydrazinylidene]butanal?
butane;3-(4-chlorophenyl)-4-(3-methoxyphenyl)-1,3-oxazolidin-2-one;ethane;methoxyethane;(3E)-3-[methyl-(methylideneamino)hydrazinylidene]butanal has a molecular weight of 593.21 g/mol, XLogP of 8.03, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butane;3-(4-chlorophenyl)-4-(3-methoxyphenyl)-1,3-oxazolidin-2-one;ethane;methoxyethane;(3E)-3-[methyl-(methylideneamino)hydrazinylidene]butanal is sourced from PubChem (CID 143702712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).