1-[4-(1,3-benzoxazol-2-ylmethoxy)phenyl]-3-(3,4-dichlorophenyl)urea

C21H15Cl2N3O3 — CID 134466042

IUPAC1-[4-(1,3-benzoxazol-2-ylmethoxy)phenyl]-3-(3,4-dichlorophenyl)urea
SMILESO=C(Nc1ccc(OCc2nc3ccccc3o2)cc1)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H15Cl2N3O3/c22-16-10-7-14(11-17(16)23)25-21(27)24-13-5-8-15(9-6-13)28-12-20-26-18-3-1-2-4-19(18)29-20/h1-11H,12H2,(H2,24,25,27)
InChIKeyAOWCYAZAHRSOFB-UHFFFAOYSA-N
MW428.28 g/mol
LogP6.36
Rot. Bonds5

About 1-[4-(1,3-benzoxazol-2-ylmethoxy)phenyl]-3-(3,4-dichlorophenyl)urea

1-[4-(1,3-benzoxazol-2-ylmethoxy)phenyl]-3-(3,4-dichlorophenyl)urea (PubChem CID 134466042) has the molecular formula C21H15Cl2N3O3 and a molecular weight of 428.28 g/mol. Its IUPAC name is 1-[4-(1,3-benzoxazol-2-ylmethoxy)phenyl]-3-(3,4-dichlorophenyl)urea.

Molecular Properties

Compound Name1-[4-(1,3-benzoxazol-2-ylmethoxy)phenyl]-3-(3,4-dichlorophenyl)urea
PubChem CID134466042
Molecular FormulaC21H15Cl2N3O3
Molecular Weight428.28 g/mol
Exact Mass427.05
IUPAC Name1-[4-(1,3-benzoxazol-2-ylmethoxy)phenyl]-3-(3,4-dichlorophenyl)urea
SMILESO=C(Nc1ccc(OCc2nc3ccccc3o2)cc1)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H15Cl2N3O3/c22-16-10-7-14(11-17(16)23)25-21(27)24-13-5-8-15(9-6-13)28-12-20-26-18-3-1-2-4-19(18)29-20/h1-11H,12H2,(H2,24,25,27)
InChIKeyAOWCYAZAHRSOFB-UHFFFAOYSA-N
XLogP6.36
TPSA76.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.28
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(1,3-benzoxazol-2-ylmethoxy)-2-chlorophenyl] N-methylcarbamate
CID 139798240
4-(1,3-benzoxazol-2-ylmethoxy)aniline
CID 54908622
2-[(4-phenylphenoxy)methyl]-1,3-benzoxazole
CID 4963555
tert-butyl 2-[[4-[(3,4-dichlorophenyl)carbamoylamino]phenoxy]methyl]benzimidazole-1-carboxylate
CID 134465949
1-(3,4-dichlorophenyl)-3-(4-hydroxyphenyl)urea
CID 639709
2-(1,3-benzoxazol-2-ylmethoxy)-N-phenylbenzamide
CID 38902837
4-(1,3-benzoxazol-2-ylmethoxy)-2-methylbenzoic acid
CID 107671276
1-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-3-(3,4-dichlorophenyl)urea
CID 121109546
methyl N-[4-[(5,7-dichloro-1,3-benzoxazol-2-yl)methoxy]phenyl]carbamate
CID 18932382
methyl 2-[[4-(methoxycarbonylamino)phenoxy]methyl]-1,3-benzoxazole-6-carboxylate
CID 18932089
1-(3,4-dichlorophenyl)-3-quinolin-3-ylurea
CID 2239305
2-[3-(1,3-benzoxazol-2-ylmethoxy)phenyl]acetic acid
CID 61398083

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzoxazol-2-ylmethoxy)phenyl]-3-(3,4-dichlorophenyl)urea?
The IUPAC name of 1-[4-(1,3-benzoxazol-2-ylmethoxy)phenyl]-3-(3,4-dichlorophenyl)urea (CID 134466042) is 1-[4-(1,3-benzoxazol-2-ylmethoxy)phenyl]-3-(3,4-dichlorophenyl)urea.
What is the SMILES notation for 1-[4-(1,3-benzoxazol-2-ylmethoxy)phenyl]-3-(3,4-dichlorophenyl)urea?
The canonical SMILES for 1-[4-(1,3-benzoxazol-2-ylmethoxy)phenyl]-3-(3,4-dichlorophenyl)urea is O=C(Nc1ccc(OCc2nc3ccccc3o2)cc1)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-[4-(1,3-benzoxazol-2-ylmethoxy)phenyl]-3-(3,4-dichlorophenyl)urea?
The InChIKey is AOWCYAZAHRSOFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2N3O3/c22-16-10-7-14(11-17(16)23)25-21(27)24-13-5-8-15(9-6-13)28-12-20-26-18-3-1-2-4-19(18)29-20/h1-11H,12H2,(H2,24,25,27).
What are the key properties of 1-[4-(1,3-benzoxazol-2-ylmethoxy)phenyl]-3-(3,4-dichlorophenyl)urea?
1-[4-(1,3-benzoxazol-2-ylmethoxy)phenyl]-3-(3,4-dichlorophenyl)urea has a molecular weight of 428.28 g/mol, XLogP of 6.36, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-benzoxazol-2-ylmethoxy)phenyl]-3-(3,4-dichlorophenyl)urea is sourced from PubChem (CID 134466042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).