1-(5-chloro-2-methylphenyl)-3-(2-oxo-3-prop-2-enyl-1,3-benzoxazol-6-yl)urea

C18H16ClN3O3 — CID 50797153

IUPAC1-(5-chloro-2-methylphenyl)-3-(2-oxo-3-prop-2-enyl-1,3-benzoxazol-6-yl)urea
SMILESC=CCn1c(=O)oc2cc(NC(=O)Nc3cc(Cl)ccc3C)ccc21
InChIInChI=1S/C18H16ClN3O3/c1-3-8-22-15-7-6-13(10-16(15)25-18(22)24)20-17(23)21-14-9-12(19)5-4-11(14)2/h3-7,9-10H,1,8H2,2H3,(H2,20,21,23)
InChIKeyYNHKWPRMWZEKBF-UHFFFAOYSA-N
MW357.80 g/mol
LogP4.39
Rot. Bonds4

About 1-(5-chloro-2-methylphenyl)-3-(2-oxo-3-prop-2-enyl-1,3-benzoxazol-6-yl)urea

1-(5-chloro-2-methylphenyl)-3-(2-oxo-3-prop-2-enyl-1,3-benzoxazol-6-yl)urea (PubChem CID 50797153) has the molecular formula C18H16ClN3O3 and a molecular weight of 357.80 g/mol. Its IUPAC name is 1-(5-chloro-2-methylphenyl)-3-(2-oxo-3-prop-2-enyl-1,3-benzoxazol-6-yl)urea.

Molecular Properties

Compound Name1-(5-chloro-2-methylphenyl)-3-(2-oxo-3-prop-2-enyl-1,3-benzoxazol-6-yl)urea
PubChem CID50797153
Molecular FormulaC18H16ClN3O3
Molecular Weight357.80 g/mol
Exact Mass357.09
IUPAC Name1-(5-chloro-2-methylphenyl)-3-(2-oxo-3-prop-2-enyl-1,3-benzoxazol-6-yl)urea
SMILESC=CCn1c(=O)oc2cc(NC(=O)Nc3cc(Cl)ccc3C)ccc21
InChIInChI=1S/C18H16ClN3O3/c1-3-8-22-15-7-6-13(10-16(15)25-18(22)24)20-17(23)21-14-9-12(19)5-4-11(14)2/h3-7,9-10H,1,8H2,2H3,(H2,20,21,23)
InChIKeyYNHKWPRMWZEKBF-UHFFFAOYSA-N
XLogP4.39
TPSA76.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.80
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(3-methylphenyl)-3-(2-oxo-3-prop-2-enyl-1,3-benzoxazol-6-yl)urea
CID 50820812
1-(4-chlorophenyl)-3-(2-oxo-3-propyl-1,3-benzoxazol-6-yl)urea
CID 50796890
6-methyl-3-prop-2-enyl-1,3-benzoxazol-2-one
CID 73054095
1-(5-chloro-2-methylphenyl)-3-(4-methylphenyl)urea
CID 4577351
1-(4-methylphenyl)-3-(2-oxo-3-propyl-1,3-benzoxazol-6-yl)urea
CID 50744018
[2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 24522509
1-(4-bromo-2-fluorophenyl)-3-(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)urea
CID 50796615
1-(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)-3-(4-ethylphenyl)urea
CID 50796887
1-(4-chlorophenyl)-3-(2-oxo-3-propan-2-yl-1,3-benzoxazol-6-yl)urea
CID 50797230
1-(5-chloro-2-methylphenyl)-3-[4-(morpholin-4-ylmethyl)phenyl]urea
CID 17149169
1-(2-methoxy-5-methylphenyl)-3-(2-oxo-3-propyl-1,3-benzoxazol-6-yl)urea
CID 50797422
1-(5-chloro-2-fluorophenyl)-3-(3,4-dimethylphenyl)urea
CID 46859781

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methylphenyl)-3-(2-oxo-3-prop-2-enyl-1,3-benzoxazol-6-yl)urea?
The IUPAC name of 1-(5-chloro-2-methylphenyl)-3-(2-oxo-3-prop-2-enyl-1,3-benzoxazol-6-yl)urea (CID 50797153) is 1-(5-chloro-2-methylphenyl)-3-(2-oxo-3-prop-2-enyl-1,3-benzoxazol-6-yl)urea.
What is the SMILES notation for 1-(5-chloro-2-methylphenyl)-3-(2-oxo-3-prop-2-enyl-1,3-benzoxazol-6-yl)urea?
The canonical SMILES for 1-(5-chloro-2-methylphenyl)-3-(2-oxo-3-prop-2-enyl-1,3-benzoxazol-6-yl)urea is C=CCn1c(=O)oc2cc(NC(=O)Nc3cc(Cl)ccc3C)ccc21.
What is the InChIKey of 1-(5-chloro-2-methylphenyl)-3-(2-oxo-3-prop-2-enyl-1,3-benzoxazol-6-yl)urea?
The InChIKey is YNHKWPRMWZEKBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O3/c1-3-8-22-15-7-6-13(10-16(15)25-18(22)24)20-17(23)21-14-9-12(19)5-4-11(14)2/h3-7,9-10H,1,8H2,2H3,(H2,20,21,23).
What are the key properties of 1-(5-chloro-2-methylphenyl)-3-(2-oxo-3-prop-2-enyl-1,3-benzoxazol-6-yl)urea?
1-(5-chloro-2-methylphenyl)-3-(2-oxo-3-prop-2-enyl-1,3-benzoxazol-6-yl)urea has a molecular weight of 357.80 g/mol, XLogP of 4.39, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methylphenyl)-3-(2-oxo-3-prop-2-enyl-1,3-benzoxazol-6-yl)urea is sourced from PubChem (CID 50797153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).