1-(4-methylphenyl)-3-[2-phenylmethoxy-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]urea

C28H24N6O2 — CID 86764419

IUPAC1-(4-methylphenyl)-3-[2-phenylmethoxy-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]urea
SMILESCc1ccc(NC(=O)Nc2cc(-c3ccccc3-c3nn[nH]n3)ccc2OCc2ccccc2)cc1
InChIInChI=1S/C28H24N6O2/c1-19-11-14-22(15-12-19)29-28(35)30-25-17-21(13-16-26(25)36-18-20-7-3-2-4-8-20)23-9-5-6-10-24(23)27-31-33-34-32-27/h2-17H,18H2,1H3,(H2,29,30,35)(H,31,32,33,34)
InChIKeyPFDJGFMJDNPLAN-UHFFFAOYSA-N
MW476.54 g/mol
LogP6.07
Rot. Bonds7

About 1-(4-methylphenyl)-3-[2-phenylmethoxy-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]urea

1-(4-methylphenyl)-3-[2-phenylmethoxy-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]urea (PubChem CID 86764419) has the molecular formula C28H24N6O2 and a molecular weight of 476.54 g/mol. Its IUPAC name is 1-(4-methylphenyl)-3-[2-phenylmethoxy-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]urea.

Molecular Properties

Compound Name1-(4-methylphenyl)-3-[2-phenylmethoxy-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]urea
PubChem CID86764419
Molecular FormulaC28H24N6O2
Molecular Weight476.54 g/mol
Exact Mass476.20
IUPAC Name1-(4-methylphenyl)-3-[2-phenylmethoxy-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]urea
SMILESCc1ccc(NC(=O)Nc2cc(-c3ccccc3-c3nn[nH]n3)ccc2OCc2ccccc2)cc1
InChIInChI=1S/C28H24N6O2/c1-19-11-14-22(15-12-19)29-28(35)30-25-17-21(13-16-26(25)36-18-20-7-3-2-4-8-20)23-9-5-6-10-24(23)27-31-33-34-32-27/h2-17H,18H2,1H3,(H2,29,30,35)(H,31,32,33,34)
InChIKeyPFDJGFMJDNPLAN-UHFFFAOYSA-N
XLogP6.07
TPSA104.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.54
LogP ≤ 56.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-3-[2-phenylmethoxy-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]urea?
The IUPAC name of 1-(4-methylphenyl)-3-[2-phenylmethoxy-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]urea (CID 86764419) is 1-(4-methylphenyl)-3-[2-phenylmethoxy-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]urea.
What is the SMILES notation for 1-(4-methylphenyl)-3-[2-phenylmethoxy-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]urea?
The canonical SMILES for 1-(4-methylphenyl)-3-[2-phenylmethoxy-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]urea is Cc1ccc(NC(=O)Nc2cc(-c3ccccc3-c3nn[nH]n3)ccc2OCc2ccccc2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-3-[2-phenylmethoxy-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]urea?
The InChIKey is PFDJGFMJDNPLAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N6O2/c1-19-11-14-22(15-12-19)29-28(35)30-25-17-21(13-16-26(25)36-18-20-7-3-2-4-8-20)23-9-5-6-10-24(23)27-31-33-34-32-27/h2-17H,18H2,1H3,(H2,29,30,35)(H,31,32,33,34).
What are the key properties of 1-(4-methylphenyl)-3-[2-phenylmethoxy-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]urea?
1-(4-methylphenyl)-3-[2-phenylmethoxy-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]urea has a molecular weight of 476.54 g/mol, XLogP of 6.07, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-3-[2-phenylmethoxy-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]urea is sourced from PubChem (CID 86764419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).