2-[(2-chlorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one;3,6-dichloro-2-methoxybenzoic acid

C20H20Cl3NO5 — CID 121485128

IUPAC2-[(2-chlorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one;3,6-dichloro-2-methoxybenzoic acid
SMILESCC1(C)CON(Cc2ccccc2Cl)C1=O.COc1c(Cl)ccc(Cl)c1C(=O)O
InChIInChI=1S/C12H14ClNO2.C8H6Cl2O3/c1-12(2)8-16-14(11(12)15)7-9-5-3-4-6-10(9)13;1-13-7-5(10)3-2-4(9)6(7)8(11)12/h3-6H,7-8H2,1-2H3;2-3H,1H3,(H,11,12)
InChIKeyDWCGEPRKUKZKBF-UHFFFAOYSA-N
MW460.74 g/mol
LogP5.34
Rot. Bonds4

About 2-[(2-chlorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one;3,6-dichloro-2-methoxybenzoic acid

2-[(2-chlorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one;3,6-dichloro-2-methoxybenzoic acid (PubChem CID 121485128) has the molecular formula C20H20Cl3NO5 and a molecular weight of 460.74 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one;3,6-dichloro-2-methoxybenzoic acid.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one;3,6-dichloro-2-methoxybenzoic acid
PubChem CID121485128
Molecular FormulaC20H20Cl3NO5
Molecular Weight460.74 g/mol
Exact Mass459.04
IUPAC Name2-[(2-chlorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one;3,6-dichloro-2-methoxybenzoic acid
SMILESCC1(C)CON(Cc2ccccc2Cl)C1=O.COc1c(Cl)ccc(Cl)c1C(=O)O
InChIInChI=1S/C12H14ClNO2.C8H6Cl2O3/c1-12(2)8-16-14(11(12)15)7-9-5-3-4-6-10(9)13;1-13-7-5(10)3-2-4(9)6(7)8(11)12/h3-6H,7-8H2,1-2H3;2-3H,1H3,(H,11,12)
InChIKeyDWCGEPRKUKZKBF-UHFFFAOYSA-N
XLogP5.34
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.74
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(2-chlorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one;3,6-dichloro-2-methoxybenzoic acid with MolForge

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Related Compounds

2-[(2-chlorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one;ethanol
CID 175057356
2-[(2-chlorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one;2-(5-chloroquinolin-8-yl)oxyacetic acid
CID 67384054
4,4-dimethyl-2-[(2-methylphenyl)methyl]-1,2-oxazolidin-3-one
CID 13192567
[4-chloro-3-[(4,4-dimethyl-3-oxo-1,2-oxazolidin-2-yl)methyl]phenyl] N-methylcarbamate
CID 171984971
carbonic acid;3,6-dichloro-2-methoxybenzoic acid
CID 175112629
2-[[4-(2-benzylidenehydrazinyl)-2-chlorophenyl]methyl]-4,4-dimethyl-1,2-oxazolidin-3-one
CID 70432782
2-chloro-N'-(2-chloroacetyl)-N'-[4-chloro-3-[(4,4-dimethyl-3-oxo-1,2-oxazolidin-2-yl)methyl]phenyl]acetohydrazide
CID 57182938
4-[3-chloro-4-[(4,4-dimethyl-3-oxo-1,2-oxazolidin-2-yl)methyl]anilino]-4-oxo-2-phenylbut-2-enoic acid
CID 54233713
3-chloro-4-[(4,4-dimethyl-3-oxo-1,2-oxazolidin-2-yl)methyl]benzonitrile
CID 13192576
2-[[2-chloro-4-[ethyl(methyl)amino]phenyl]methyl]-4,4-dimethyl-1,2-oxazolidin-3-one
CID 171984717
2-[(2-chloro-3,5-dihydroxyphenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one
CID 169451849
2-[[2-chloro-4-(2-propylidenehydrazinyl)phenyl]methyl]-4,4-dimethyl-1,2-oxazolidin-3-one
CID 70432010

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one;3,6-dichloro-2-methoxybenzoic acid?
The IUPAC name of 2-[(2-chlorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one;3,6-dichloro-2-methoxybenzoic acid (CID 121485128) is 2-[(2-chlorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one;3,6-dichloro-2-methoxybenzoic acid.
What is the SMILES notation for 2-[(2-chlorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one;3,6-dichloro-2-methoxybenzoic acid?
The canonical SMILES for 2-[(2-chlorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one;3,6-dichloro-2-methoxybenzoic acid is CC1(C)CON(Cc2ccccc2Cl)C1=O.COc1c(Cl)ccc(Cl)c1C(=O)O.
What is the InChIKey of 2-[(2-chlorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one;3,6-dichloro-2-methoxybenzoic acid?
The InChIKey is DWCGEPRKUKZKBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO2.C8H6Cl2O3/c1-12(2)8-16-14(11(12)15)7-9-5-3-4-6-10(9)13;1-13-7-5(10)3-2-4(9)6(7)8(11)12/h3-6H,7-8H2,1-2H3;2-3H,1H3,(H,11,12).
What are the key properties of 2-[(2-chlorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one;3,6-dichloro-2-methoxybenzoic acid?
2-[(2-chlorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one;3,6-dichloro-2-methoxybenzoic acid has a molecular weight of 460.74 g/mol, XLogP of 5.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one;3,6-dichloro-2-methoxybenzoic acid is sourced from PubChem (CID 121485128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).