4-ethyl-2-(4-fluorophenyl)-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenol

C23H29FN4O2 — CID 10179915

IUPAC4-ethyl-2-(4-fluorophenyl)-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenol
SMILESCCc1cc(-c2ccc(F)cc2)c(O)cc1OCCCCCC(C)(C)c1nn[nH]n1
InChIInChI=1S/C23H29FN4O2/c1-4-16-14-19(17-8-10-18(24)11-9-17)20(29)15-21(16)30-13-7-5-6-12-23(2,3)22-25-27-28-26-22/h8-11,14-15,29H,4-7,12-13H2,1-3H3,(H,25,26,27,28)
InChIKeyBINFRXDFCQKKEV-UHFFFAOYSA-N
MW412.51 g/mol
LogP5.19
Rot. Bonds10

About 4-ethyl-2-(4-fluorophenyl)-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenol

4-ethyl-2-(4-fluorophenyl)-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenol (PubChem CID 10179915) has the molecular formula C23H29FN4O2 and a molecular weight of 412.51 g/mol. Its IUPAC name is 4-ethyl-2-(4-fluorophenyl)-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenol.

Molecular Properties

Compound Name4-ethyl-2-(4-fluorophenyl)-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenol
PubChem CID10179915
Molecular FormulaC23H29FN4O2
Molecular Weight412.51 g/mol
Exact Mass412.23
IUPAC Name4-ethyl-2-(4-fluorophenyl)-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenol
SMILESCCc1cc(-c2ccc(F)cc2)c(O)cc1OCCCCCC(C)(C)c1nn[nH]n1
InChIInChI=1S/C23H29FN4O2/c1-4-16-14-19(17-8-10-18(24)11-9-17)20(29)15-21(16)30-13-7-5-6-12-23(2,3)22-25-27-28-26-22/h8-11,14-15,29H,4-7,12-13H2,1-3H3,(H,25,26,27,28)
InChIKeyBINFRXDFCQKKEV-UHFFFAOYSA-N
XLogP5.19
TPSA83.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.51
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-ethyl-2-(4-fluorophenyl)-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 192624
CID 192624
CID 3083459
CID 3083459
CID 9845585
CID 9845585
CID 9845587
CID 9845587
CID 10159791
CID 10159791
CID 10182429
CID 10182429
CID 10292143
CID 10292143
CID 10342316
CID 10342316
CID 10695364
CID 10695364
CID 10812265
CID 10812265
CID 9977200
CID 9977200
CID 10600128
CID 10600128

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-(4-fluorophenyl)-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenol?
The IUPAC name of 4-ethyl-2-(4-fluorophenyl)-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenol (CID 10179915) is 4-ethyl-2-(4-fluorophenyl)-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenol.
What is the SMILES notation for 4-ethyl-2-(4-fluorophenyl)-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenol?
The canonical SMILES for 4-ethyl-2-(4-fluorophenyl)-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenol is CCc1cc(-c2ccc(F)cc2)c(O)cc1OCCCCCC(C)(C)c1nn[nH]n1.
What is the InChIKey of 4-ethyl-2-(4-fluorophenyl)-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenol?
The InChIKey is BINFRXDFCQKKEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN4O2/c1-4-16-14-19(17-8-10-18(24)11-9-17)20(29)15-21(16)30-13-7-5-6-12-23(2,3)22-25-27-28-26-22/h8-11,14-15,29H,4-7,12-13H2,1-3H3,(H,25,26,27,28).
What are the key properties of 4-ethyl-2-(4-fluorophenyl)-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenol?
4-ethyl-2-(4-fluorophenyl)-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenol has a molecular weight of 412.51 g/mol, XLogP of 5.19, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-(4-fluorophenyl)-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenol is sourced from PubChem (CID 10179915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).