1-[(3,5-dichloro-2-hydroxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]-3-phenylurea

C21H17Cl2FN2O2 — CID 46229378

IUPAC1-[(3,5-dichloro-2-hydroxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]-3-phenylurea
SMILESO=C(Nc1ccccc1)N(Cc1ccc(F)cc1)Cc1cc(Cl)cc(Cl)c1O
InChIInChI=1S/C21H17Cl2FN2O2/c22-16-10-15(20(27)19(23)11-16)13-26(12-14-6-8-17(24)9-7-14)21(28)25-18-4-2-1-3-5-18/h1-11,27H,12-13H2,(H,25,28)
InChIKeyHHAIRBJJFBLIDZ-UHFFFAOYSA-N
MW419.28 g/mol
LogP6.07
Rot. Bonds5

About 1-[(3,5-dichloro-2-hydroxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]-3-phenylurea

1-[(3,5-dichloro-2-hydroxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]-3-phenylurea (PubChem CID 46229378) has the molecular formula C21H17Cl2FN2O2 and a molecular weight of 419.28 g/mol. Its IUPAC name is 1-[(3,5-dichloro-2-hydroxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]-3-phenylurea.

Molecular Properties

Compound Name1-[(3,5-dichloro-2-hydroxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]-3-phenylurea
PubChem CID46229378
Molecular FormulaC21H17Cl2FN2O2
Molecular Weight419.28 g/mol
Exact Mass418.07
IUPAC Name1-[(3,5-dichloro-2-hydroxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]-3-phenylurea
SMILESO=C(Nc1ccccc1)N(Cc1ccc(F)cc1)Cc1cc(Cl)cc(Cl)c1O
InChIInChI=1S/C21H17Cl2FN2O2/c22-16-10-15(20(27)19(23)11-16)13-26(12-14-6-8-17(24)9-7-14)21(28)25-18-4-2-1-3-5-18/h1-11,27H,12-13H2,(H,25,28)
InChIKeyHHAIRBJJFBLIDZ-UHFFFAOYSA-N
XLogP6.07
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.28
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

1-(5-Chloro-2-hydroxybenzyl)-1-(4-hydroxybenzyl)-3-phenylthiourea
CID 46200951
1-(5-Chloro-2-hydroxybenzyl)-1-(4-hydroxybenzyl)-3-phenylurea
CID 46229381
1-(5-Chloro-2-hydroxybenzyl)-1-(4-fluorobenzyl)-3-phenylthiourea
CID 46229498
1-(3,5-Dichloro-2-hydroxybenzyl)-1-(4-hydroxybenzyl)-3-phenylthiourea
CID 46229519
Cambridge id 5462648
CID 784436
2,4-Dichloro-6-[(3,4-difluoroanilino)methyl]phenol
CID 784602
1-(3,5-Dichloro-2-hydroxybenzyl)-1-(4-fluorobenzyl)-3-phenylthiourea
CID 44481081
Cambridge id 5423915
CID 2845683
1-(5-Chloro-2-hydroxybenzyl)-1-(4-fluorobenzyl)-3-phenylurea
CID 46229355
1-(4-Fluorobenzyl)-1-(2-hydroxy-5-methylbenzyl)-3-phenylurea
CID 46229377
1-(3,5-Dichloro-2-hydroxybenzyl)-1-(4-hydroxybenzyl)-3-phenylurea
CID 46229407
1-Butyl-1-(5-chloro-2-hydroxybenzyl)-3-phenylurea
CID 46229459

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dichloro-2-hydroxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]-3-phenylurea?
The IUPAC name of 1-[(3,5-dichloro-2-hydroxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]-3-phenylurea (CID 46229378) is 1-[(3,5-dichloro-2-hydroxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]-3-phenylurea.
What is the SMILES notation for 1-[(3,5-dichloro-2-hydroxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]-3-phenylurea?
The canonical SMILES for 1-[(3,5-dichloro-2-hydroxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]-3-phenylurea is O=C(Nc1ccccc1)N(Cc1ccc(F)cc1)Cc1cc(Cl)cc(Cl)c1O.
What is the InChIKey of 1-[(3,5-dichloro-2-hydroxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]-3-phenylurea?
The InChIKey is HHAIRBJJFBLIDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2FN2O2/c22-16-10-15(20(27)19(23)11-16)13-26(12-14-6-8-17(24)9-7-14)21(28)25-18-4-2-1-3-5-18/h1-11,27H,12-13H2,(H,25,28).
What are the key properties of 1-[(3,5-dichloro-2-hydroxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]-3-phenylurea?
1-[(3,5-dichloro-2-hydroxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]-3-phenylurea has a molecular weight of 419.28 g/mol, XLogP of 6.07, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dichloro-2-hydroxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]-3-phenylurea is sourced from PubChem (CID 46229378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).