3-(3-chloro-4-cyanophenyl)-1-(furan-2-ylmethyl)-1-[(2-hydroxyphenyl)methyl]urea

C20H16ClN3O3 — CID 87009116

IUPAC3-(3-chloro-4-cyanophenyl)-1-(furan-2-ylmethyl)-1-[(2-hydroxyphenyl)methyl]urea
SMILESN#Cc1ccc(NC(=O)N(Cc2ccco2)Cc2ccccc2O)cc1Cl
InChIInChI=1S/C20H16ClN3O3/c21-18-10-16(8-7-14(18)11-22)23-20(26)24(13-17-5-3-9-27-17)12-15-4-1-2-6-19(15)25/h1-10,25H,12-13H2,(H,23,26)
InChIKeyYATSJJOLOJBIPE-UHFFFAOYSA-N
MW381.82 g/mol
LogP4.74
Rot. Bonds5

About 3-(3-chloro-4-cyanophenyl)-1-(furan-2-ylmethyl)-1-[(2-hydroxyphenyl)methyl]urea

3-(3-chloro-4-cyanophenyl)-1-(furan-2-ylmethyl)-1-[(2-hydroxyphenyl)methyl]urea (PubChem CID 87009116) has the molecular formula C20H16ClN3O3 and a molecular weight of 381.82 g/mol. Its IUPAC name is 3-(3-chloro-4-cyanophenyl)-1-(furan-2-ylmethyl)-1-[(2-hydroxyphenyl)methyl]urea.

Molecular Properties

Compound Name3-(3-chloro-4-cyanophenyl)-1-(furan-2-ylmethyl)-1-[(2-hydroxyphenyl)methyl]urea
PubChem CID87009116
Molecular FormulaC20H16ClN3O3
Molecular Weight381.82 g/mol
Exact Mass381.09
IUPAC Name3-(3-chloro-4-cyanophenyl)-1-(furan-2-ylmethyl)-1-[(2-hydroxyphenyl)methyl]urea
SMILESN#Cc1ccc(NC(=O)N(Cc2ccco2)Cc2ccccc2O)cc1Cl
InChIInChI=1S/C20H16ClN3O3/c21-18-10-16(8-7-14(18)11-22)23-20(26)24(13-17-5-3-9-27-17)12-15-4-1-2-6-19(15)25/h1-10,25H,12-13H2,(H,23,26)
InChIKeyYATSJJOLOJBIPE-UHFFFAOYSA-N
XLogP4.74
TPSA89.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.82
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-chloro-4-cyanophenyl)-2-[2-cyanoethyl(furan-2-ylmethyl)amino]acetamide
CID 86910978
N-(3-chloro-4-cyanophenyl)-2-(2-hydroxyphenyl)acetamide
CID 80741182
N-(3-chloro-4-cyanophenyl)-2-(furan-2-ylmethylsulfanyl)acetamide
CID 112780784
N'-(3-chloro-4-cyanophenyl)-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]oxamide
CID 55751321
1-benzyl-3-[4-(2-cyanophenoxy)phenyl]-1-(furan-2-ylmethyl)urea
CID 60577721
3-(3-chloro-4-methylphenyl)-1-(furan-2-ylmethyl)-1-(thiophen-2-ylmethyl)urea
CID 24528930
4-fluoro-N-(furan-2-ylmethyl)-N-[(2-hydroxyphenyl)methyl]benzamide
CID 78798694
3-(3,5-dimethylphenyl)-1-(furan-2-ylmethyl)-1-[(2-hydroxyphenyl)methyl]thiourea
CID 8679460
2-[(3-chloro-4-cyanophenyl)carbamoyl-prop-2-ynylamino]acetic acid
CID 79284505
3-(3-chloro-4-fluorophenyl)-1-(furan-2-ylmethyl)-1-[[(2R)-oxolan-2-yl]methyl]urea
CID 1058655
N-(4-chloro-2-methylphenyl)-2-[furan-2-ylmethyl-[(2-hydroxyphenyl)methyl]amino]acetamide
CID 78821266
N-benzyl-2-[(3-cyanophenyl)carbamoyl-prop-2-enylamino]-N-(furan-2-ylmethyl)acetamide
CID 4542304

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-cyanophenyl)-1-(furan-2-ylmethyl)-1-[(2-hydroxyphenyl)methyl]urea?
The IUPAC name of 3-(3-chloro-4-cyanophenyl)-1-(furan-2-ylmethyl)-1-[(2-hydroxyphenyl)methyl]urea (CID 87009116) is 3-(3-chloro-4-cyanophenyl)-1-(furan-2-ylmethyl)-1-[(2-hydroxyphenyl)methyl]urea.
What is the SMILES notation for 3-(3-chloro-4-cyanophenyl)-1-(furan-2-ylmethyl)-1-[(2-hydroxyphenyl)methyl]urea?
The canonical SMILES for 3-(3-chloro-4-cyanophenyl)-1-(furan-2-ylmethyl)-1-[(2-hydroxyphenyl)methyl]urea is N#Cc1ccc(NC(=O)N(Cc2ccco2)Cc2ccccc2O)cc1Cl.
What is the InChIKey of 3-(3-chloro-4-cyanophenyl)-1-(furan-2-ylmethyl)-1-[(2-hydroxyphenyl)methyl]urea?
The InChIKey is YATSJJOLOJBIPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O3/c21-18-10-16(8-7-14(18)11-22)23-20(26)24(13-17-5-3-9-27-17)12-15-4-1-2-6-19(15)25/h1-10,25H,12-13H2,(H,23,26).
What are the key properties of 3-(3-chloro-4-cyanophenyl)-1-(furan-2-ylmethyl)-1-[(2-hydroxyphenyl)methyl]urea?
3-(3-chloro-4-cyanophenyl)-1-(furan-2-ylmethyl)-1-[(2-hydroxyphenyl)methyl]urea has a molecular weight of 381.82 g/mol, XLogP of 4.74, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-cyanophenyl)-1-(furan-2-ylmethyl)-1-[(2-hydroxyphenyl)methyl]urea is sourced from PubChem (CID 87009116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).