2-chloro-4-[[4-(1-phenyltetrazol-5-yl)oxyphenyl]methylamino]benzoic acid

C21H16ClN5O3 — CID 66538790

IUPAC2-chloro-4-[[4-(1-phenyltetrazol-5-yl)oxyphenyl]methylamino]benzoic acid
SMILESO=C(O)c1ccc(NCc2ccc(Oc3nnnn3-c3ccccc3)cc2)cc1Cl
InChIInChI=1S/C21H16ClN5O3/c22-19-12-15(8-11-18(19)20(28)29)23-13-14-6-9-17(10-7-14)30-21-24-25-26-27(21)16-4-2-1-3-5-16/h1-12,23H,13H2,(H,28,29)
InChIKeyCVHJORZIUPVYLC-UHFFFAOYSA-N
MW421.84 g/mol
LogP4.42
Rot. Bonds7

About 2-chloro-4-[[4-(1-phenyltetrazol-5-yl)oxyphenyl]methylamino]benzoic acid

2-chloro-4-[[4-(1-phenyltetrazol-5-yl)oxyphenyl]methylamino]benzoic acid (PubChem CID 66538790) has the molecular formula C21H16ClN5O3 and a molecular weight of 421.84 g/mol. Its IUPAC name is 2-chloro-4-[[4-(1-phenyltetrazol-5-yl)oxyphenyl]methylamino]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[[4-(1-phenyltetrazol-5-yl)oxyphenyl]methylamino]benzoic acid
PubChem CID66538790
Molecular FormulaC21H16ClN5O3
Molecular Weight421.84 g/mol
Exact Mass421.09
IUPAC Name2-chloro-4-[[4-(1-phenyltetrazol-5-yl)oxyphenyl]methylamino]benzoic acid
SMILESO=C(O)c1ccc(NCc2ccc(Oc3nnnn3-c3ccccc3)cc2)cc1Cl
InChIInChI=1S/C21H16ClN5O3/c22-19-12-15(8-11-18(19)20(28)29)23-13-14-6-9-17(10-7-14)30-21-24-25-26-27(21)16-4-2-1-3-5-16/h1-12,23H,13H2,(H,28,29)
InChIKeyCVHJORZIUPVYLC-UHFFFAOYSA-N
XLogP4.42
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.84
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-chloro-N-[[4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]-4-piperidin-1-ylaniline
CID 66538781
2-chloro-5-[[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methylamino]benzoic acid
CID 66538787
2-[[4-(1-phenyltetrazol-5-yl)oxyphenyl]methylamino]ethanol;hydrochloride
CID 52991851
4-[[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methylamino]methyl]benzoic acid
CID 17206285
ethyl 4-[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methylamino]benzoate
CID 66539015
[2-chloro-4-[(1-phenyltetrazol-5-yl)methylamino]phenyl]-(2-methylpiperidin-1-yl)methanone
CID 55917550
4-fluoro-N-[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]aniline
CID 66539007
2-chloro-4-(pyridin-4-ylmethylamino)benzoic acid
CID 17058958
3-chloro-N-[[3-ethoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]-4-piperidin-1-ylaniline
CID 66538845
methyl 2-phenyl-5-(1-phenyltetrazol-5-yl)oxybenzoate
CID 22296984
2-chloro-4-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]benzoic acid
CID 17059025
3-methoxy-N-[[4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]propan-1-amine;hydrochloride
CID 132902394

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[4-(1-phenyltetrazol-5-yl)oxyphenyl]methylamino]benzoic acid?
The IUPAC name of 2-chloro-4-[[4-(1-phenyltetrazol-5-yl)oxyphenyl]methylamino]benzoic acid (CID 66538790) is 2-chloro-4-[[4-(1-phenyltetrazol-5-yl)oxyphenyl]methylamino]benzoic acid.
What is the SMILES notation for 2-chloro-4-[[4-(1-phenyltetrazol-5-yl)oxyphenyl]methylamino]benzoic acid?
The canonical SMILES for 2-chloro-4-[[4-(1-phenyltetrazol-5-yl)oxyphenyl]methylamino]benzoic acid is O=C(O)c1ccc(NCc2ccc(Oc3nnnn3-c3ccccc3)cc2)cc1Cl.
What is the InChIKey of 2-chloro-4-[[4-(1-phenyltetrazol-5-yl)oxyphenyl]methylamino]benzoic acid?
The InChIKey is CVHJORZIUPVYLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN5O3/c22-19-12-15(8-11-18(19)20(28)29)23-13-14-6-9-17(10-7-14)30-21-24-25-26-27(21)16-4-2-1-3-5-16/h1-12,23H,13H2,(H,28,29).
What are the key properties of 2-chloro-4-[[4-(1-phenyltetrazol-5-yl)oxyphenyl]methylamino]benzoic acid?
2-chloro-4-[[4-(1-phenyltetrazol-5-yl)oxyphenyl]methylamino]benzoic acid has a molecular weight of 421.84 g/mol, XLogP of 4.42, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[4-(1-phenyltetrazol-5-yl)oxyphenyl]methylamino]benzoic acid is sourced from PubChem (CID 66538790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).