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

C19H16BrClN2O3 — CID 68883060

IUPAC[5-(2-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-[1-(2-chlorophenyl)ethyl]carbamic acid
SMILESCc1noc(-c2ccccc2Br)c1N(C(=O)O)C(C)c1ccccc1Cl
InChIInChI=1S/C19H16BrClN2O3/c1-11-17(18(26-22-11)14-8-3-5-9-15(14)20)23(19(24)25)12(2)13-7-4-6-10-16(13)21/h3-10,12H,1-2H3,(H,24,25)
InChIKeyAVMBHUZGZYMASG-UHFFFAOYSA-N
MW435.71 g/mol
LogP6.31
Rot. Bonds4

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

[5-(2-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-[1-(2-chlorophenyl)ethyl]carbamic acid (PubChem CID 68883060) has the molecular formula C19H16BrClN2O3 and a molecular weight of 435.71 g/mol. Its IUPAC name is [5-(2-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-[1-(2-chlorophenyl)ethyl]carbamic acid.

Molecular Properties

Compound Name[5-(2-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-[1-(2-chlorophenyl)ethyl]carbamic acid
PubChem CID68883060
Molecular FormulaC19H16BrClN2O3
Molecular Weight435.71 g/mol
Exact Mass434.00
IUPAC Name[5-(2-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-[1-(2-chlorophenyl)ethyl]carbamic acid
SMILESCc1noc(-c2ccccc2Br)c1N(C(=O)O)C(C)c1ccccc1Cl
InChIInChI=1S/C19H16BrClN2O3/c1-11-17(18(26-22-11)14-8-3-5-9-15(14)20)23(19(24)25)12(2)13-7-4-6-10-16(13)21/h3-10,12H,1-2H3,(H,24,25)
InChIKeyAVMBHUZGZYMASG-UHFFFAOYSA-N
XLogP6.31
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.71
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-chlorophenyl)ethyl-[5-(2,4-difluorophenyl)-3-methyl-1,2-oxazol-4-yl]carbamic acid
CID 68887226
1-(2-chlorophenyl)ethyl-[5-(3-chlorophenyl)-3-methyl-1,2-oxazol-4-yl]carbamic acid
CID 68886116
1-(2-chlorophenyl)ethyl-[5-(2-chloro-4-pyridinyl)-3-methyl-1,2-oxazol-4-yl]carbamic acid
CID 87612462
1-(2-chlorophenyl)ethyl-[3-methyl-5-[4-[(pyridin-2-ylmethylamino)methyl]phenyl]-1,2-oxazol-4-yl]carbamic acid
CID 68883276
[3-methyl-5-(4-nitrophenyl)-1,2-oxazol-4-yl]-(1-phenylethyl)carbamic acid
CID 68886949
(2-bromo-6-propan-2-ylphenyl)-[(1R)-1-phenylethyl]carbamic acid
CID 122442062
[3-(4-aminophenyl)-1,2-oxazol-4-yl]-[1-(2-chlorophenyl)ethyl]carbamic acid
CID 68881055
1-(2-chlorophenyl)ethyl-[3-(4-iodophenyl)-1,2-oxazol-4-yl]carbamic acid
CID 68880418
2-[2-[4-[4-[2-[1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid
CID 58539545
4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]benzoic acid
CID 90427142
2-[4-[4-[4-(2-chloro-N-ethoxycarbonylanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]propanoic acid
CID 67367595
1-[(1R)-1-(2-chlorophenyl)ethyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)urea
CID 95571005

Frequently Asked Questions

What is the IUPAC name of [5-(2-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-[1-(2-chlorophenyl)ethyl]carbamic acid?
The IUPAC name of [5-(2-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-[1-(2-chlorophenyl)ethyl]carbamic acid (CID 68883060) is [5-(2-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-[1-(2-chlorophenyl)ethyl]carbamic acid.
What is the SMILES notation for [5-(2-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-[1-(2-chlorophenyl)ethyl]carbamic acid?
The canonical SMILES for [5-(2-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-[1-(2-chlorophenyl)ethyl]carbamic acid is Cc1noc(-c2ccccc2Br)c1N(C(=O)O)C(C)c1ccccc1Cl.
What is the InChIKey of [5-(2-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-[1-(2-chlorophenyl)ethyl]carbamic acid?
The InChIKey is AVMBHUZGZYMASG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrClN2O3/c1-11-17(18(26-22-11)14-8-3-5-9-15(14)20)23(19(24)25)12(2)13-7-4-6-10-16(13)21/h3-10,12H,1-2H3,(H,24,25).
What are the key properties of [5-(2-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-[1-(2-chlorophenyl)ethyl]carbamic acid?
[5-(2-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-[1-(2-chlorophenyl)ethyl]carbamic acid has a molecular weight of 435.71 g/mol, XLogP of 6.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-[1-(2-chlorophenyl)ethyl]carbamic acid is sourced from PubChem (CID 68883060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).