methyl 3-(2-chlorophenyl)-5-[(2-chlorophenyl)-hydroxymethyl]-4H-1,2-oxazole-5-carboxylate

C18H15Cl2NO4 — CID 101349139

IUPACmethyl 3-(2-chlorophenyl)-5-[(2-chlorophenyl)-hydroxymethyl]-4H-1,2-oxazole-5-carboxylate
SMILESCOC(=O)C1(C(O)c2ccccc2Cl)CC(c2ccccc2Cl)=NO1
InChIInChI=1S/C18H15Cl2NO4/c1-24-17(23)18(16(22)12-7-3-5-9-14(12)20)10-15(21-25-18)11-6-2-4-8-13(11)19/h2-9,16,22H,10H2,1H3
InChIKeyOHTHBKIKOGRWJS-UHFFFAOYSA-N
MW380.23 g/mol
LogP3.76
Rot. Bonds4

About methyl 3-(2-chlorophenyl)-5-[(2-chlorophenyl)-hydroxymethyl]-4H-1,2-oxazole-5-carboxylate

methyl 3-(2-chlorophenyl)-5-[(2-chlorophenyl)-hydroxymethyl]-4H-1,2-oxazole-5-carboxylate (PubChem CID 101349139) has the molecular formula C18H15Cl2NO4 and a molecular weight of 380.23 g/mol. Its IUPAC name is methyl 3-(2-chlorophenyl)-5-[(2-chlorophenyl)-hydroxymethyl]-4H-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2-chlorophenyl)-5-[(2-chlorophenyl)-hydroxymethyl]-4H-1,2-oxazole-5-carboxylate
PubChem CID101349139
Molecular FormulaC18H15Cl2NO4
Molecular Weight380.23 g/mol
Exact Mass379.04
IUPAC Namemethyl 3-(2-chlorophenyl)-5-[(2-chlorophenyl)-hydroxymethyl]-4H-1,2-oxazole-5-carboxylate
SMILESCOC(=O)C1(C(O)c2ccccc2Cl)CC(c2ccccc2Cl)=NO1
InChIInChI=1S/C18H15Cl2NO4/c1-24-17(23)18(16(22)12-7-3-5-9-14(12)20)10-15(21-25-18)11-6-2-4-8-13(11)19/h2-9,16,22H,10H2,1H3
InChIKeyOHTHBKIKOGRWJS-UHFFFAOYSA-N
XLogP3.76
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.23
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(S)-3-(3-((E)-1-(4-Chlorobenzyloxyimino)ethyl)phenyl)-2-ethoxypropanoicAcid
CID 16038358
(S)-2-Ethoxy-3-(3-(5-(4-chlorophenyl)-4,5-dihydroisoxazol-3-yl)phenyl)propanoic Acid
CID 25116020
(S)-3-(3-((E)-1-(2-Chlorobenzyloxyimino)ethyl)phenyl)-2-ethoxypropanoicAcid
CID 25117176
(S)-3-(3-((E)-1-(3-Chlorobenzyloxyimino)ethyl)phenyl)-2-ethoxypropanoicAcid
CID 25117396
tert-butyl (4R,5R)-3-(2,6-dichlorophenyl)-5-phenyl-4,5-dihydro-1,2-oxazole-4-carboxylate
CID 135005635
ethyl (4R,5R)-3-(2,6-dichlorophenyl)-5-phenyl-4,5-dihydro-1,2-oxazole-4-carboxylate
CID 135006889
ethyl (4R,5R)-3-(2,6-dichlorophenyl)-5-(4-methylphenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate
CID 135007342
5-[(4-chlorophenyl)-[(4-fluorophenyl)methoxy]methyl]-3-propyl-4H-1,2-oxazole-5-carboxylic acid
CID 3455633
3-butyl-5-[(4-chlorophenyl)-[(4-fluorophenyl)methoxy]methyl]-4H-1,2-oxazole-5-carboxylic acid
CID 3456758
5-[(4-chlorophenyl)-[(4-fluorophenyl)methoxy]methyl]-3-pentyl-4H-1,2-oxazole-5-carboxylic acid
CID 3456761
5-[(4-chlorophenyl)-[(4-fluorophenyl)methoxy]methyl]-3-methyl-4H-1,2-oxazole-5-carboxylic acid
CID 3749068
5-[(4-chlorophenyl)-[(4-fluorophenyl)methoxy]methyl]-3-ethyl-4H-1,2-oxazole-5-carboxylic acid
CID 3751020

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-chlorophenyl)-5-[(2-chlorophenyl)-hydroxymethyl]-4H-1,2-oxazole-5-carboxylate?
The IUPAC name of methyl 3-(2-chlorophenyl)-5-[(2-chlorophenyl)-hydroxymethyl]-4H-1,2-oxazole-5-carboxylate (CID 101349139) is methyl 3-(2-chlorophenyl)-5-[(2-chlorophenyl)-hydroxymethyl]-4H-1,2-oxazole-5-carboxylate.
What is the SMILES notation for methyl 3-(2-chlorophenyl)-5-[(2-chlorophenyl)-hydroxymethyl]-4H-1,2-oxazole-5-carboxylate?
The canonical SMILES for methyl 3-(2-chlorophenyl)-5-[(2-chlorophenyl)-hydroxymethyl]-4H-1,2-oxazole-5-carboxylate is COC(=O)C1(C(O)c2ccccc2Cl)CC(c2ccccc2Cl)=NO1.
What is the InChIKey of methyl 3-(2-chlorophenyl)-5-[(2-chlorophenyl)-hydroxymethyl]-4H-1,2-oxazole-5-carboxylate?
The InChIKey is OHTHBKIKOGRWJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2NO4/c1-24-17(23)18(16(22)12-7-3-5-9-14(12)20)10-15(21-25-18)11-6-2-4-8-13(11)19/h2-9,16,22H,10H2,1H3.
What are the key properties of methyl 3-(2-chlorophenyl)-5-[(2-chlorophenyl)-hydroxymethyl]-4H-1,2-oxazole-5-carboxylate?
methyl 3-(2-chlorophenyl)-5-[(2-chlorophenyl)-hydroxymethyl]-4H-1,2-oxazole-5-carboxylate has a molecular weight of 380.23 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-chlorophenyl)-5-[(2-chlorophenyl)-hydroxymethyl]-4H-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 101349139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).