1-[3-hydroxy-4-(5-methylbenzotriazol-2-yl)phenyl]-3-[4-[[4-[[3-hydroxy-4-(5-methylbenzotriazol-2-yl)phenyl]carbamoylamino]phenyl]methyl]phenyl]urea

C41H34N10O4 — CID 139798230

IUPAC1-[3-hydroxy-4-(5-methylbenzotriazol-2-yl)phenyl]-3-[4-[[4-[[3-hydroxy-4-(5-methylbenzotriazol-2-yl)phenyl]carbamoylamino]phenyl]methyl]phenyl]urea
SMILESCc1ccc2nn(-c3ccc(NC(=O)Nc4ccc(Cc5ccc(NC(=O)Nc6ccc(-n7nc8ccc(C)cc8n7)c(O)c6)cc5)cc4)cc3O)nc2c1
InChIInChI=1S/C41H34N10O4/c1-24-3-15-32-34(19-24)48-50(46-32)36-17-13-30(22-38(36)52)44-40(54)42-28-9-5-26(6-10-28)21-27-7-11-29(12-8-27)43-41(55)45-31-14-18-37(39(53)23-31)51-47-33-16-4-25(2)20-35(33)49-51/h3-20,22-23,52-53H,21H2,1-2H3,(H2,42,44,54)(H2,43,45,55)
InChIKeyGQBPSMKNQBRUIE-UHFFFAOYSA-N
MW730.79 g/mol
LogP8.06
Rot. Bonds8

About 1-[3-hydroxy-4-(5-methylbenzotriazol-2-yl)phenyl]-3-[4-[[4-[[3-hydroxy-4-(5-methylbenzotriazol-2-yl)phenyl]carbamoylamino]phenyl]methyl]phenyl]urea

1-[3-hydroxy-4-(5-methylbenzotriazol-2-yl)phenyl]-3-[4-[[4-[[3-hydroxy-4-(5-methylbenzotriazol-2-yl)phenyl]carbamoylamino]phenyl]methyl]phenyl]urea (PubChem CID 139798230) has the molecular formula C41H34N10O4 and a molecular weight of 730.79 g/mol. Its IUPAC name is 1-[3-hydroxy-4-(5-methylbenzotriazol-2-yl)phenyl]-3-[4-[[4-[[3-hydroxy-4-(5-methylbenzotriazol-2-yl)phenyl]carbamoylamino]phenyl]methyl]phenyl]urea.

Molecular Properties

Compound Name1-[3-hydroxy-4-(5-methylbenzotriazol-2-yl)phenyl]-3-[4-[[4-[[3-hydroxy-4-(5-methylbenzotriazol-2-yl)phenyl]carbamoylamino]phenyl]methyl]phenyl]urea
PubChem CID139798230
Molecular FormulaC41H34N10O4
Molecular Weight730.79 g/mol
Exact Mass730.28
IUPAC Name1-[3-hydroxy-4-(5-methylbenzotriazol-2-yl)phenyl]-3-[4-[[4-[[3-hydroxy-4-(5-methylbenzotriazol-2-yl)phenyl]carbamoylamino]phenyl]methyl]phenyl]urea
SMILESCc1ccc2nn(-c3ccc(NC(=O)Nc4ccc(Cc5ccc(NC(=O)Nc6ccc(-n7nc8ccc(C)cc8n7)c(O)c6)cc5)cc4)cc3O)nc2c1
InChIInChI=1S/C41H34N10O4/c1-24-3-15-32-34(19-24)48-50(46-32)36-17-13-30(22-38(36)52)44-40(54)42-28-9-5-26(6-10-28)21-27-7-11-29(12-8-27)43-41(55)45-31-14-18-37(39(53)23-31)51-47-33-16-4-25(2)20-35(33)49-51/h3-20,22-23,52-53H,21H2,1-2H3,(H2,42,44,54)(H2,43,45,55)
InChIKeyGQBPSMKNQBRUIE-UHFFFAOYSA-N
XLogP8.06
TPSA184.14 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500730.79
LogP ≤ 58.06
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze 1-[3-hydroxy-4-(5-methylbenzotriazol-2-yl)phenyl]-3-[4-[[4-[[3-hydroxy-4-(5-methylbenzotriazol-2-yl)phenyl]carbamoylamino]phenyl]methyl]phenyl]urea with MolForge

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Related Compounds

5-methyl-2-(5-methylbenzotriazol-2-yl)phenol
CID 54003664
1-[2-hydroxy-5-methyl-3-(5-methylbenzotriazol-2-yl)phenyl]-3-(3-methylphenyl)urea
CID 139814839
1-[2-hydroxy-3-(5-methylbenzotriazol-2-yl)-5-(2-methylbutan-2-yl)phenyl]-3-(4-methylphenyl)urea
CID 139814813
1-[5-tert-butyl-2-hydroxy-3-(5-methylbenzotriazol-2-yl)phenyl]-3-(3-methylphenyl)urea
CID 139814834
N-[4-(5-chlorobenzotriazol-2-yl)-3-hydroxyphenyl]-2,2-dimethylbutanamide
CID 166031560
bis[2,4-dihydroxy-5-(5-methylbenzotriazol-2-yl)phenyl]methanone
CID 102195712
N-[4-[5-(2-ethylbutylsulfanyl)benzotriazol-2-yl]-3-hydroxyphenyl]-2,4,5-trimethylbenzamide
CID 166031603
N-[3-hydroxy-4-(5-octylsulfanylbenzotriazol-2-yl)phenyl]heptanamide
CID 166031535
1-(3-methylphenyl)-3-(4-methylphenyl)urea
CID 12560219
N-[2-(2-hydroxy-3,5-dimethylphenyl)benzotriazol-5-yl]-3-oxobutanamide
CID 14274283
ethane;1-(3-methylphenyl)-3-(4-methylphenyl)urea
CID 144571774
1-[4-(hydroxymethyl)phenyl]-3-(4-methylphenyl)urea
CID 64794146

Frequently Asked Questions

What is the IUPAC name of 1-[3-hydroxy-4-(5-methylbenzotriazol-2-yl)phenyl]-3-[4-[[4-[[3-hydroxy-4-(5-methylbenzotriazol-2-yl)phenyl]carbamoylamino]phenyl]methyl]phenyl]urea?
The IUPAC name of 1-[3-hydroxy-4-(5-methylbenzotriazol-2-yl)phenyl]-3-[4-[[4-[[3-hydroxy-4-(5-methylbenzotriazol-2-yl)phenyl]carbamoylamino]phenyl]methyl]phenyl]urea (CID 139798230) is 1-[3-hydroxy-4-(5-methylbenzotriazol-2-yl)phenyl]-3-[4-[[4-[[3-hydroxy-4-(5-methylbenzotriazol-2-yl)phenyl]carbamoylamino]phenyl]methyl]phenyl]urea.
What is the SMILES notation for 1-[3-hydroxy-4-(5-methylbenzotriazol-2-yl)phenyl]-3-[4-[[4-[[3-hydroxy-4-(5-methylbenzotriazol-2-yl)phenyl]carbamoylamino]phenyl]methyl]phenyl]urea?
The canonical SMILES for 1-[3-hydroxy-4-(5-methylbenzotriazol-2-yl)phenyl]-3-[4-[[4-[[3-hydroxy-4-(5-methylbenzotriazol-2-yl)phenyl]carbamoylamino]phenyl]methyl]phenyl]urea is Cc1ccc2nn(-c3ccc(NC(=O)Nc4ccc(Cc5ccc(NC(=O)Nc6ccc(-n7nc8ccc(C)cc8n7)c(O)c6)cc5)cc4)cc3O)nc2c1.
What is the InChIKey of 1-[3-hydroxy-4-(5-methylbenzotriazol-2-yl)phenyl]-3-[4-[[4-[[3-hydroxy-4-(5-methylbenzotriazol-2-yl)phenyl]carbamoylamino]phenyl]methyl]phenyl]urea?
The InChIKey is GQBPSMKNQBRUIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H34N10O4/c1-24-3-15-32-34(19-24)48-50(46-32)36-17-13-30(22-38(36)52)44-40(54)42-28-9-5-26(6-10-28)21-27-7-11-29(12-8-27)43-41(55)45-31-14-18-37(39(53)23-31)51-47-33-16-4-25(2)20-35(33)49-51/h3-20,22-23,52-53H,21H2,1-2H3,(H2,42,44,54)(H2,43,45,55).
What are the key properties of 1-[3-hydroxy-4-(5-methylbenzotriazol-2-yl)phenyl]-3-[4-[[4-[[3-hydroxy-4-(5-methylbenzotriazol-2-yl)phenyl]carbamoylamino]phenyl]methyl]phenyl]urea?
1-[3-hydroxy-4-(5-methylbenzotriazol-2-yl)phenyl]-3-[4-[[4-[[3-hydroxy-4-(5-methylbenzotriazol-2-yl)phenyl]carbamoylamino]phenyl]methyl]phenyl]urea has a molecular weight of 730.79 g/mol, XLogP of 8.06, 8 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-hydroxy-4-(5-methylbenzotriazol-2-yl)phenyl]-3-[4-[[4-[[3-hydroxy-4-(5-methylbenzotriazol-2-yl)phenyl]carbamoylamino]phenyl]methyl]phenyl]urea is sourced from PubChem (CID 139798230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).