1-[3-[(1E)-4,4-difluorobuta-1,3-dienyl]-2-propoxy-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-(4-methylphenyl)urea

C28H26F2N6O2 — CID 86764418

IUPAC1-[3-[(1E)-4,4-difluorobuta-1,3-dienyl]-2-propoxy-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-(4-methylphenyl)urea
SMILESCCCOc1c(/C=C/C=C(F)F)cc(-c2ccccc2-c2nn[nH]n2)cc1NC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C28H26F2N6O2/c1-3-15-38-26-19(7-6-10-25(29)30)16-20(22-8-4-5-9-23(22)27-33-35-36-34-27)17-24(26)32-28(37)31-21-13-11-18(2)12-14-21/h4-14,16-17H,3,15H2,1-2H3,(H2,31,32,37)(H,33,34,35,36)/b7-6+
InChIKeyAPLWDMGYJDMWRA-VOTSOKGWSA-N
MW516.55 g/mol
LogP7.07
Rot. Bonds9

About 1-[3-[(1E)-4,4-difluorobuta-1,3-dienyl]-2-propoxy-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-(4-methylphenyl)urea

1-[3-[(1E)-4,4-difluorobuta-1,3-dienyl]-2-propoxy-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-(4-methylphenyl)urea (PubChem CID 86764418) has the molecular formula C28H26F2N6O2 and a molecular weight of 516.55 g/mol. Its IUPAC name is 1-[3-[(1E)-4,4-difluorobuta-1,3-dienyl]-2-propoxy-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-(4-methylphenyl)urea.

Molecular Properties

Compound Name1-[3-[(1E)-4,4-difluorobuta-1,3-dienyl]-2-propoxy-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-(4-methylphenyl)urea
PubChem CID86764418
Molecular FormulaC28H26F2N6O2
Molecular Weight516.55 g/mol
Exact Mass516.21
IUPAC Name1-[3-[(1E)-4,4-difluorobuta-1,3-dienyl]-2-propoxy-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-(4-methylphenyl)urea
SMILESCCCOc1c(/C=C/C=C(F)F)cc(-c2ccccc2-c2nn[nH]n2)cc1NC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C28H26F2N6O2/c1-3-15-38-26-19(7-6-10-25(29)30)16-20(22-8-4-5-9-23(22)27-33-35-36-34-27)17-24(26)32-28(37)31-21-13-11-18(2)12-14-21/h4-14,16-17H,3,15H2,1-2H3,(H2,31,32,37)(H,33,34,35,36)/b7-6+
InChIKeyAPLWDMGYJDMWRA-VOTSOKGWSA-N
XLogP7.07
TPSA104.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.55
LogP ≤ 57.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(1E)-4,4-difluorobuta-1,3-dienyl]-2-propoxy-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-(4-methylphenyl)urea?
The IUPAC name of 1-[3-[(1E)-4,4-difluorobuta-1,3-dienyl]-2-propoxy-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-(4-methylphenyl)urea (CID 86764418) is 1-[3-[(1E)-4,4-difluorobuta-1,3-dienyl]-2-propoxy-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-(4-methylphenyl)urea.
What is the SMILES notation for 1-[3-[(1E)-4,4-difluorobuta-1,3-dienyl]-2-propoxy-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-(4-methylphenyl)urea?
The canonical SMILES for 1-[3-[(1E)-4,4-difluorobuta-1,3-dienyl]-2-propoxy-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-(4-methylphenyl)urea is CCCOc1c(/C=C/C=C(F)F)cc(-c2ccccc2-c2nn[nH]n2)cc1NC(=O)Nc1ccc(C)cc1.
What is the InChIKey of 1-[3-[(1E)-4,4-difluorobuta-1,3-dienyl]-2-propoxy-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-(4-methylphenyl)urea?
The InChIKey is APLWDMGYJDMWRA-VOTSOKGWSA-N. The full InChI is InChI=1S/C28H26F2N6O2/c1-3-15-38-26-19(7-6-10-25(29)30)16-20(22-8-4-5-9-23(22)27-33-35-36-34-27)17-24(26)32-28(37)31-21-13-11-18(2)12-14-21/h4-14,16-17H,3,15H2,1-2H3,(H2,31,32,37)(H,33,34,35,36)/b7-6+.
What are the key properties of 1-[3-[(1E)-4,4-difluorobuta-1,3-dienyl]-2-propoxy-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-(4-methylphenyl)urea?
1-[3-[(1E)-4,4-difluorobuta-1,3-dienyl]-2-propoxy-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-(4-methylphenyl)urea has a molecular weight of 516.55 g/mol, XLogP of 7.07, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(1E)-4,4-difluorobuta-1,3-dienyl]-2-propoxy-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-(4-methylphenyl)urea is sourced from PubChem (CID 86764418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).