[4-(tetrazol-1-yl)phenyl] 4-(difluoromethoxy)-3-ethoxybenzoate

C17H14F2N4O4 — CID 29438607

IUPAC[4-(tetrazol-1-yl)phenyl] 4-(difluoromethoxy)-3-ethoxybenzoate
SMILESCCOc1cc(C(=O)Oc2ccc(-n3cnnn3)cc2)ccc1OC(F)F
InChIInChI=1S/C17H14F2N4O4/c1-2-25-15-9-11(3-8-14(15)27-17(18)19)16(24)26-13-6-4-12(5-7-13)23-10-20-21-22-23/h3-10,17H,2H2,1H3
InChIKeyBWOPCSUOLAXYHF-UHFFFAOYSA-N
MW376.32 g/mol
LogP2.88
Rot. Bonds7

About [4-(tetrazol-1-yl)phenyl] 4-(difluoromethoxy)-3-ethoxybenzoate

[4-(tetrazol-1-yl)phenyl] 4-(difluoromethoxy)-3-ethoxybenzoate (PubChem CID 29438607) has the molecular formula C17H14F2N4O4 and a molecular weight of 376.32 g/mol. Its IUPAC name is [4-(tetrazol-1-yl)phenyl] 4-(difluoromethoxy)-3-ethoxybenzoate.

Molecular Properties

Compound Name[4-(tetrazol-1-yl)phenyl] 4-(difluoromethoxy)-3-ethoxybenzoate
PubChem CID29438607
Molecular FormulaC17H14F2N4O4
Molecular Weight376.32 g/mol
Exact Mass376.10
IUPAC Name[4-(tetrazol-1-yl)phenyl] 4-(difluoromethoxy)-3-ethoxybenzoate
SMILESCCOc1cc(C(=O)Oc2ccc(-n3cnnn3)cc2)ccc1OC(F)F
InChIInChI=1S/C17H14F2N4O4/c1-2-25-15-9-11(3-8-14(15)27-17(18)19)16(24)26-13-6-4-12(5-7-13)23-10-20-21-22-23/h3-10,17H,2H2,1H3
InChIKeyBWOPCSUOLAXYHF-UHFFFAOYSA-N
XLogP2.88
TPSA88.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.32
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3,4-diethoxy-N'-[4-(tetrazol-1-yl)benzoyl]benzohydrazide
CID 30879445
[4-(tetrazol-1-yl)phenyl] 4-methoxybenzoate
CID 20896810
[4-[(4-chlorobenzoyl)amino]phenyl] 4-(difluoromethoxy)-3-ethoxybenzoate
CID 2532367
(4-acetylphenyl) 3-ethoxy-4-methoxybenzoate
CID 8764026
5-chloro-N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methoxy-N-methyl-4-(tetrazol-1-yl)benzamide
CID 55775072
[4-(tetrazol-1-yl)phenyl] pyrazine-2-carboxylate
CID 16551468
3-(difluoromethoxy)-N-[2-fluoro-5-(tetrazol-1-yl)phenyl]-4-methoxybenzamide
CID 51123666
[2-(4-ethoxyanilino)-2-oxoethyl] 4-(difluoromethoxy)-3-ethoxybenzoate
CID 7712285
4-ethoxy-3-methoxy-N'-[2-[4-(tetrazol-1-yl)phenyl]acetyl]benzohydrazide
CID 55601488
N-[2-(difluoromethoxy)phenyl]-2-[4-(tetrazol-1-yl)phenoxy]propanamide
CID 46633898
[4-(tetrazol-1-yl)phenyl] 2-(4-chloro-2-methylphenoxy)acetate
CID 4815623
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate
CID 7500735

Frequently Asked Questions

What is the IUPAC name of [4-(tetrazol-1-yl)phenyl] 4-(difluoromethoxy)-3-ethoxybenzoate?
The IUPAC name of [4-(tetrazol-1-yl)phenyl] 4-(difluoromethoxy)-3-ethoxybenzoate (CID 29438607) is [4-(tetrazol-1-yl)phenyl] 4-(difluoromethoxy)-3-ethoxybenzoate.
What is the SMILES notation for [4-(tetrazol-1-yl)phenyl] 4-(difluoromethoxy)-3-ethoxybenzoate?
The canonical SMILES for [4-(tetrazol-1-yl)phenyl] 4-(difluoromethoxy)-3-ethoxybenzoate is CCOc1cc(C(=O)Oc2ccc(-n3cnnn3)cc2)ccc1OC(F)F.
What is the InChIKey of [4-(tetrazol-1-yl)phenyl] 4-(difluoromethoxy)-3-ethoxybenzoate?
The InChIKey is BWOPCSUOLAXYHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F2N4O4/c1-2-25-15-9-11(3-8-14(15)27-17(18)19)16(24)26-13-6-4-12(5-7-13)23-10-20-21-22-23/h3-10,17H,2H2,1H3.
What are the key properties of [4-(tetrazol-1-yl)phenyl] 4-(difluoromethoxy)-3-ethoxybenzoate?
[4-(tetrazol-1-yl)phenyl] 4-(difluoromethoxy)-3-ethoxybenzoate has a molecular weight of 376.32 g/mol, XLogP of 2.88, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(tetrazol-1-yl)phenyl] 4-(difluoromethoxy)-3-ethoxybenzoate is sourced from PubChem (CID 29438607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).