(3-chlorophenyl)methyl 4-[2-[(3-chlorophenyl)methyl]tetrazol-5-yl]benzoate

C22H16Cl2N4O2 — CID 4917938

IUPAC(3-chlorophenyl)methyl 4-[2-[(3-chlorophenyl)methyl]tetrazol-5-yl]benzoate
SMILESO=C(OCc1cccc(Cl)c1)c1ccc(-c2nnn(Cc3cccc(Cl)c3)n2)cc1
InChIInChI=1S/C22H16Cl2N4O2/c23-19-5-1-3-15(11-19)13-28-26-21(25-27-28)17-7-9-18(10-8-17)22(29)30-14-16-4-2-6-20(24)12-16/h1-12H,13-14H2
InChIKeyFXXZHAJMBFISIL-UHFFFAOYSA-N
MW439.30 g/mol
LogP5.05
Rot. Bonds6

About (3-chlorophenyl)methyl 4-[2-[(3-chlorophenyl)methyl]tetrazol-5-yl]benzoate

(3-chlorophenyl)methyl 4-[2-[(3-chlorophenyl)methyl]tetrazol-5-yl]benzoate (PubChem CID 4917938) has the molecular formula C22H16Cl2N4O2 and a molecular weight of 439.30 g/mol. Its IUPAC name is (3-chlorophenyl)methyl 4-[2-[(3-chlorophenyl)methyl]tetrazol-5-yl]benzoate.

Molecular Properties

Compound Name(3-chlorophenyl)methyl 4-[2-[(3-chlorophenyl)methyl]tetrazol-5-yl]benzoate
PubChem CID4917938
Molecular FormulaC22H16Cl2N4O2
Molecular Weight439.30 g/mol
Exact Mass438.07
IUPAC Name(3-chlorophenyl)methyl 4-[2-[(3-chlorophenyl)methyl]tetrazol-5-yl]benzoate
SMILESO=C(OCc1cccc(Cl)c1)c1ccc(-c2nnn(Cc3cccc(Cl)c3)n2)cc1
InChIInChI=1S/C22H16Cl2N4O2/c23-19-5-1-3-15(11-19)13-28-26-21(25-27-28)17-7-9-18(10-8-17)22(29)30-14-16-4-2-6-20(24)12-16/h1-12H,13-14H2
InChIKeyFXXZHAJMBFISIL-UHFFFAOYSA-N
XLogP5.05
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.30
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(3-chlorophenyl)methyl]-5-(4-methylphenyl)tetrazole
CID 7465674
2-[(3-chlorophenyl)methyl]-5-phenyltetrazole
CID 7278082
argon;(3-chlorophenyl)methyl benzoate
CID 174492322
[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl benzoate
CID 53230451
(3-chlorophenyl)methyl 4-(2,5-dimethylpyrrol-1-yl)benzoate
CID 7275062
methyl 4-[2-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methyl]tetrazol-5-yl]benzoate
CID 71873560
4-O-[(3-chlorophenyl)methyl] 1-O-pentyl benzene-1,4-dicarboxylate
CID 91735460
(3-chlorophenyl)methyl quinoxaline-6-carboxylate
CID 7677097
(3-chlorophenyl)methyl 3-(aminomethyl)benzoate
CID 65127479
1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[5-(4-methylphenyl)tetrazol-2-yl]ethanone
CID 55411399
(3-chlorophenyl)methyl pyridine-3-carboxylate
CID 3463930
3-(methoxymethyl)-N'-[4-[(5-phenyltetrazol-2-yl)methyl]benzoyl]benzohydrazide
CID 24541935

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)methyl 4-[2-[(3-chlorophenyl)methyl]tetrazol-5-yl]benzoate?
The IUPAC name of (3-chlorophenyl)methyl 4-[2-[(3-chlorophenyl)methyl]tetrazol-5-yl]benzoate (CID 4917938) is (3-chlorophenyl)methyl 4-[2-[(3-chlorophenyl)methyl]tetrazol-5-yl]benzoate.
What is the SMILES notation for (3-chlorophenyl)methyl 4-[2-[(3-chlorophenyl)methyl]tetrazol-5-yl]benzoate?
The canonical SMILES for (3-chlorophenyl)methyl 4-[2-[(3-chlorophenyl)methyl]tetrazol-5-yl]benzoate is O=C(OCc1cccc(Cl)c1)c1ccc(-c2nnn(Cc3cccc(Cl)c3)n2)cc1.
What is the InChIKey of (3-chlorophenyl)methyl 4-[2-[(3-chlorophenyl)methyl]tetrazol-5-yl]benzoate?
The InChIKey is FXXZHAJMBFISIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl2N4O2/c23-19-5-1-3-15(11-19)13-28-26-21(25-27-28)17-7-9-18(10-8-17)22(29)30-14-16-4-2-6-20(24)12-16/h1-12H,13-14H2.
What are the key properties of (3-chlorophenyl)methyl 4-[2-[(3-chlorophenyl)methyl]tetrazol-5-yl]benzoate?
(3-chlorophenyl)methyl 4-[2-[(3-chlorophenyl)methyl]tetrazol-5-yl]benzoate has a molecular weight of 439.30 g/mol, XLogP of 5.05, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)methyl 4-[2-[(3-chlorophenyl)methyl]tetrazol-5-yl]benzoate is sourced from PubChem (CID 4917938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).