[1-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-1-(4-methoxyphenyl)ethyl]carbamic acid

C20H19BrN2O4 — CID 173075440

IUPAC[1-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-1-(4-methoxyphenyl)ethyl]carbamic acid
SMILESCOc1ccc(C(C)(NC(=O)O)c2c(C)noc2-c2ccc(Br)cc2)cc1
InChIInChI=1S/C20H19BrN2O4/c1-12-17(18(27-23-12)13-4-8-15(21)9-5-13)20(2,22-19(24)25)14-6-10-16(26-3)11-7-14/h4-11,22H,1-3H3,(H,24,25)
InChIKeyGIWMHHXIMNYQIF-UHFFFAOYSA-N
MW431.29 g/mol
LogP4.95
Rot. Bonds5

About [1-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-1-(4-methoxyphenyl)ethyl]carbamic acid

[1-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-1-(4-methoxyphenyl)ethyl]carbamic acid (PubChem CID 173075440) has the molecular formula C20H19BrN2O4 and a molecular weight of 431.29 g/mol. Its IUPAC name is [1-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-1-(4-methoxyphenyl)ethyl]carbamic acid.

Molecular Properties

Compound Name[1-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-1-(4-methoxyphenyl)ethyl]carbamic acid
PubChem CID173075440
Molecular FormulaC20H19BrN2O4
Molecular Weight431.29 g/mol
Exact Mass430.05
IUPAC Name[1-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-1-(4-methoxyphenyl)ethyl]carbamic acid
SMILESCOc1ccc(C(C)(NC(=O)O)c2c(C)noc2-c2ccc(Br)cc2)cc1
InChIInChI=1S/C20H19BrN2O4/c1-12-17(18(27-23-12)13-4-8-15(21)9-5-13)20(2,22-19(24)25)14-6-10-16(26-3)11-7-14/h4-11,22H,1-3H3,(H,24,25)
InChIKeyGIWMHHXIMNYQIF-UHFFFAOYSA-N
XLogP4.95
TPSA84.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.29
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(1R)-1-(4-methoxyphenyl)ethyl] N-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]carbamate
CID 66660602
1-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-1-[(S)-methylsulfinyl]ethanol
CID 70975566
3-[5-(4-methoxyphenyl)-3-methyl-1,2-oxazol-4-yl]propanoic acid
CID 82302127
1-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-3-(4-methoxyphenyl)propan-1-ol
CID 66582086
4-amino-5-(4-methoxyphenyl)-1,2-oxazole-3-carboxylic acid
CID 82389839
[1-[5-[4-[4-(cyanomethyl)phenyl]phenyl]-3-methyl-1,2-oxazol-4-yl]-1-(2-fluorophenyl)ethyl]carbamic acid
CID 173107891
5-(4-bromophenyl)-N-(3-methoxypropyl)-3-methyl-1,2-oxazole-4-carboxamide
CID 110677065
[5-(6-bromonaphthalen-2-yl)-3-methyl-1,2-oxazol-4-yl]carbamic acid
CID 123178484
[5-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-methyl-1,2-oxazol-4-yl]methyl hydrogen carbonate
CID 162350991
3-(4-bromophenyl)-N-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 50805521
N-(4-bromophenyl)-5-(4-methoxyphenyl)-1,2-oxazole-3-carboxamide
CID 17252843
2-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]cyclopropane-1-carboxylic acid
CID 66577681

Frequently Asked Questions

What is the IUPAC name of [1-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-1-(4-methoxyphenyl)ethyl]carbamic acid?
The IUPAC name of [1-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-1-(4-methoxyphenyl)ethyl]carbamic acid (CID 173075440) is [1-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-1-(4-methoxyphenyl)ethyl]carbamic acid.
What is the SMILES notation for [1-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-1-(4-methoxyphenyl)ethyl]carbamic acid?
The canonical SMILES for [1-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-1-(4-methoxyphenyl)ethyl]carbamic acid is COc1ccc(C(C)(NC(=O)O)c2c(C)noc2-c2ccc(Br)cc2)cc1.
What is the InChIKey of [1-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-1-(4-methoxyphenyl)ethyl]carbamic acid?
The InChIKey is GIWMHHXIMNYQIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN2O4/c1-12-17(18(27-23-12)13-4-8-15(21)9-5-13)20(2,22-19(24)25)14-6-10-16(26-3)11-7-14/h4-11,22H,1-3H3,(H,24,25).
What are the key properties of [1-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-1-(4-methoxyphenyl)ethyl]carbamic acid?
[1-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-1-(4-methoxyphenyl)ethyl]carbamic acid has a molecular weight of 431.29 g/mol, XLogP of 4.95, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-1-(4-methoxyphenyl)ethyl]carbamic acid is sourced from PubChem (CID 173075440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).