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

C19H16Cl2N2O3 — CID 68886116

IUPAC1-(2-chlorophenyl)ethyl-[5-(3-chlorophenyl)-3-methyl-1,2-oxazol-4-yl]carbamic acid
SMILESCc1noc(-c2cccc(Cl)c2)c1N(C(=O)O)C(C)c1ccccc1Cl
InChIInChI=1S/C19H16Cl2N2O3/c1-11-17(18(26-22-11)13-6-5-7-14(20)10-13)23(19(24)25)12(2)15-8-3-4-9-16(15)21/h3-10,12H,1-2H3,(H,24,25)
InChIKeyVYTONYMWIJVYPA-UHFFFAOYSA-N
MW391.25 g/mol
LogP6.20
Rot. Bonds4

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

1-(2-chlorophenyl)ethyl-[5-(3-chlorophenyl)-3-methyl-1,2-oxazol-4-yl]carbamic acid (PubChem CID 68886116) has the molecular formula C19H16Cl2N2O3 and a molecular weight of 391.25 g/mol. Its IUPAC name is 1-(2-chlorophenyl)ethyl-[5-(3-chlorophenyl)-3-methyl-1,2-oxazol-4-yl]carbamic acid.

Molecular Properties

Compound Name1-(2-chlorophenyl)ethyl-[5-(3-chlorophenyl)-3-methyl-1,2-oxazol-4-yl]carbamic acid
PubChem CID68886116
Molecular FormulaC19H16Cl2N2O3
Molecular Weight391.25 g/mol
Exact Mass390.05
IUPAC Name1-(2-chlorophenyl)ethyl-[5-(3-chlorophenyl)-3-methyl-1,2-oxazol-4-yl]carbamic acid
SMILESCc1noc(-c2cccc(Cl)c2)c1N(C(=O)O)C(C)c1ccccc1Cl
InChIInChI=1S/C19H16Cl2N2O3/c1-11-17(18(26-22-11)13-6-5-7-14(20)10-13)23(19(24)25)12(2)15-8-3-4-9-16(15)21/h3-10,12H,1-2H3,(H,24,25)
InChIKeyVYTONYMWIJVYPA-UHFFFAOYSA-N
XLogP6.20
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.25
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)ethyl-[5-(3-chlorophenyl)-3-methyl-1,2-oxazol-4-yl]carbamic acid?
The IUPAC name of 1-(2-chlorophenyl)ethyl-[5-(3-chlorophenyl)-3-methyl-1,2-oxazol-4-yl]carbamic acid (CID 68886116) is 1-(2-chlorophenyl)ethyl-[5-(3-chlorophenyl)-3-methyl-1,2-oxazol-4-yl]carbamic acid.
What is the SMILES notation for 1-(2-chlorophenyl)ethyl-[5-(3-chlorophenyl)-3-methyl-1,2-oxazol-4-yl]carbamic acid?
The canonical SMILES for 1-(2-chlorophenyl)ethyl-[5-(3-chlorophenyl)-3-methyl-1,2-oxazol-4-yl]carbamic acid is Cc1noc(-c2cccc(Cl)c2)c1N(C(=O)O)C(C)c1ccccc1Cl.
What is the InChIKey of 1-(2-chlorophenyl)ethyl-[5-(3-chlorophenyl)-3-methyl-1,2-oxazol-4-yl]carbamic acid?
The InChIKey is VYTONYMWIJVYPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2N2O3/c1-11-17(18(26-22-11)13-6-5-7-14(20)10-13)23(19(24)25)12(2)15-8-3-4-9-16(15)21/h3-10,12H,1-2H3,(H,24,25).
What are the key properties of 1-(2-chlorophenyl)ethyl-[5-(3-chlorophenyl)-3-methyl-1,2-oxazol-4-yl]carbamic acid?
1-(2-chlorophenyl)ethyl-[5-(3-chlorophenyl)-3-methyl-1,2-oxazol-4-yl]carbamic acid has a molecular weight of 391.25 g/mol, XLogP of 6.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)ethyl-[5-(3-chlorophenyl)-3-methyl-1,2-oxazol-4-yl]carbamic acid is sourced from PubChem (CID 68886116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).