(1-phenyltetrazol-5-yl)methyl 3-chloro-5-ethoxy-4-propoxybenzoate

C20H21ClN4O4 — CID 39967249

IUPAC(1-phenyltetrazol-5-yl)methyl 3-chloro-5-ethoxy-4-propoxybenzoate
SMILESCCCOc1c(Cl)cc(C(=O)OCc2nnnn2-c2ccccc2)cc1OCC
InChIInChI=1S/C20H21ClN4O4/c1-3-10-28-19-16(21)11-14(12-17(19)27-4-2)20(26)29-13-18-22-23-24-25(18)15-8-6-5-7-9-15/h5-9,11-12H,3-4,10,13H2,1-2H3
InChIKeyHESCCJADJKFRSF-UHFFFAOYSA-N
MW416.87 g/mol
LogP3.86
Rot. Bonds9

About (1-phenyltetrazol-5-yl)methyl 3-chloro-5-ethoxy-4-propoxybenzoate

(1-phenyltetrazol-5-yl)methyl 3-chloro-5-ethoxy-4-propoxybenzoate (PubChem CID 39967249) has the molecular formula C20H21ClN4O4 and a molecular weight of 416.87 g/mol. Its IUPAC name is (1-phenyltetrazol-5-yl)methyl 3-chloro-5-ethoxy-4-propoxybenzoate.

Molecular Properties

Compound Name(1-phenyltetrazol-5-yl)methyl 3-chloro-5-ethoxy-4-propoxybenzoate
PubChem CID39967249
Molecular FormulaC20H21ClN4O4
Molecular Weight416.87 g/mol
Exact Mass416.13
IUPAC Name(1-phenyltetrazol-5-yl)methyl 3-chloro-5-ethoxy-4-propoxybenzoate
SMILESCCCOc1c(Cl)cc(C(=O)OCc2nnnn2-c2ccccc2)cc1OCC
InChIInChI=1S/C20H21ClN4O4/c1-3-10-28-19-16(21)11-14(12-17(19)27-4-2)20(26)29-13-18-22-23-24-25(18)15-8-6-5-7-9-15/h5-9,11-12H,3-4,10,13H2,1-2H3
InChIKeyHESCCJADJKFRSF-UHFFFAOYSA-N
XLogP3.86
TPSA88.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.87
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (1-phenyltetrazol-5-yl)methyl 3-chloro-5-ethoxy-4-propoxybenzoate 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

(4-cyanophenyl)methyl 3-chloro-5-ethoxy-4-propoxybenzoate
CID 7363374
(1-amino-1-oxopropan-2-yl) 3-chloro-5-ethoxy-4-propoxybenzoate
CID 6914957
[2-(4-chlorophenyl)-2-oxoethyl] 3-chloro-5-ethoxy-4-propoxybenzoate
CID 4025774
(1-phenyltetrazol-5-yl)methyl 1-ethylbenzotriazole-5-carboxylate
CID 27723786
(1-phenyltetrazol-5-yl)methyl 2,4-dioxo-1-propylpyrido[2,3-d]pyrimidine-6-carboxylate
CID 56528458
[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methyl 3-chloro-5-ethoxy-4-propoxybenzoate
CID 29380115
N-(2-amino-2-oxo-1-phenylethyl)-3-chloro-5-ethoxy-4-propoxybenzamide
CID 51308756
(1-phenyltetrazol-5-yl)methyl 5-methyl-4-propylthiophene-2-carboxylate
CID 18199317
(1-phenyltetrazol-5-yl)methyl 2-(2-amino-2-oxoethoxy)benzoate
CID 38910486
(1-phenyltetrazol-5-yl)methyl 3-nitrobenzoate
CID 27687882
(1-phenyltetrazol-5-yl)methyl 2-methylsulfanylpyridine-3-carboxylate
CID 27695483
(1-phenyltetrazol-5-yl)methyl 2-(4-chloro-3-methylphenoxy)acetate
CID 9264581

Frequently Asked Questions

What is the IUPAC name of (1-phenyltetrazol-5-yl)methyl 3-chloro-5-ethoxy-4-propoxybenzoate?
The IUPAC name of (1-phenyltetrazol-5-yl)methyl 3-chloro-5-ethoxy-4-propoxybenzoate (CID 39967249) is (1-phenyltetrazol-5-yl)methyl 3-chloro-5-ethoxy-4-propoxybenzoate.
What is the SMILES notation for (1-phenyltetrazol-5-yl)methyl 3-chloro-5-ethoxy-4-propoxybenzoate?
The canonical SMILES for (1-phenyltetrazol-5-yl)methyl 3-chloro-5-ethoxy-4-propoxybenzoate is CCCOc1c(Cl)cc(C(=O)OCc2nnnn2-c2ccccc2)cc1OCC.
What is the InChIKey of (1-phenyltetrazol-5-yl)methyl 3-chloro-5-ethoxy-4-propoxybenzoate?
The InChIKey is HESCCJADJKFRSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O4/c1-3-10-28-19-16(21)11-14(12-17(19)27-4-2)20(26)29-13-18-22-23-24-25(18)15-8-6-5-7-9-15/h5-9,11-12H,3-4,10,13H2,1-2H3.
What are the key properties of (1-phenyltetrazol-5-yl)methyl 3-chloro-5-ethoxy-4-propoxybenzoate?
(1-phenyltetrazol-5-yl)methyl 3-chloro-5-ethoxy-4-propoxybenzoate has a molecular weight of 416.87 g/mol, XLogP of 3.86, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1-phenyltetrazol-5-yl)methyl 3-chloro-5-ethoxy-4-propoxybenzoate is sourced from PubChem (CID 39967249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).