1-(2-fluorophenyl)-3-[3-pentyl-2-propoxy-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]urea

C28H31FN6O2 — CID 121339533

IUPAC1-(2-fluorophenyl)-3-[3-pentyl-2-propoxy-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]urea
SMILESCCCCCc1cc(-c2ccccc2-c2nn[nH]n2)cc(NC(=O)Nc2ccccc2F)c1OCCC
InChIInChI=1S/C28H31FN6O2/c1-3-5-6-11-19-17-20(21-12-7-8-13-22(21)27-32-34-35-33-27)18-25(26(19)37-16-4-2)31-28(36)30-24-15-10-9-14-23(24)29/h7-10,12-15,17-18H,3-6,11,16H2,1-2H3,(H2,30,31,36)(H,32,33,34,35)
InChIKeyKYDUIAIJQADNJR-UHFFFAOYSA-N
MW502.59 g/mol
LogP6.84
Rot. Bonds11

About 1-(2-fluorophenyl)-3-[3-pentyl-2-propoxy-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]urea

1-(2-fluorophenyl)-3-[3-pentyl-2-propoxy-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]urea (PubChem CID 121339533) has the molecular formula C28H31FN6O2 and a molecular weight of 502.59 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-3-[3-pentyl-2-propoxy-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]urea.

Molecular Properties

Compound Name1-(2-fluorophenyl)-3-[3-pentyl-2-propoxy-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]urea
PubChem CID121339533
Molecular FormulaC28H31FN6O2
Molecular Weight502.59 g/mol
Exact Mass502.25
IUPAC Name1-(2-fluorophenyl)-3-[3-pentyl-2-propoxy-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]urea
SMILESCCCCCc1cc(-c2ccccc2-c2nn[nH]n2)cc(NC(=O)Nc2ccccc2F)c1OCCC
InChIInChI=1S/C28H31FN6O2/c1-3-5-6-11-19-17-20(21-12-7-8-13-22(21)27-32-34-35-33-27)18-25(26(19)37-16-4-2)31-28(36)30-24-15-10-9-14-23(24)29/h7-10,12-15,17-18H,3-6,11,16H2,1-2H3,(H2,30,31,36)(H,32,33,34,35)
InChIKeyKYDUIAIJQADNJR-UHFFFAOYSA-N
XLogP6.84
TPSA104.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.59
LogP ≤ 56.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-3-[3-pentyl-2-propoxy-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]urea?
The IUPAC name of 1-(2-fluorophenyl)-3-[3-pentyl-2-propoxy-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]urea (CID 121339533) is 1-(2-fluorophenyl)-3-[3-pentyl-2-propoxy-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]urea.
What is the SMILES notation for 1-(2-fluorophenyl)-3-[3-pentyl-2-propoxy-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]urea?
The canonical SMILES for 1-(2-fluorophenyl)-3-[3-pentyl-2-propoxy-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]urea is CCCCCc1cc(-c2ccccc2-c2nn[nH]n2)cc(NC(=O)Nc2ccccc2F)c1OCCC.
What is the InChIKey of 1-(2-fluorophenyl)-3-[3-pentyl-2-propoxy-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]urea?
The InChIKey is KYDUIAIJQADNJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN6O2/c1-3-5-6-11-19-17-20(21-12-7-8-13-22(21)27-32-34-35-33-27)18-25(26(19)37-16-4-2)31-28(36)30-24-15-10-9-14-23(24)29/h7-10,12-15,17-18H,3-6,11,16H2,1-2H3,(H2,30,31,36)(H,32,33,34,35).
What are the key properties of 1-(2-fluorophenyl)-3-[3-pentyl-2-propoxy-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]urea?
1-(2-fluorophenyl)-3-[3-pentyl-2-propoxy-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]urea has a molecular weight of 502.59 g/mol, XLogP of 6.84, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-3-[3-pentyl-2-propoxy-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]urea is sourced from PubChem (CID 121339533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).