2-chloro-5-[[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methylamino]benzoic acid

C22H18ClN5O4 — CID 66538787

IUPAC2-chloro-5-[[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methylamino]benzoic acid
SMILESCOc1cc(CNc2ccc(Cl)c(C(=O)O)c2)ccc1Oc1nnnn1-c1ccccc1
InChIInChI=1S/C22H18ClN5O4/c1-31-20-11-14(13-24-15-8-9-18(23)17(12-15)21(29)30)7-10-19(20)32-22-25-26-27-28(22)16-5-3-2-4-6-16/h2-12,24H,13H2,1H3,(H,29,30)
InChIKeyJNKSUJJAAUEGPI-UHFFFAOYSA-N
MW451.87 g/mol
LogP4.43
Rot. Bonds8

About 2-chloro-5-[[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methylamino]benzoic acid

2-chloro-5-[[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methylamino]benzoic acid (PubChem CID 66538787) has the molecular formula C22H18ClN5O4 and a molecular weight of 451.87 g/mol. Its IUPAC name is 2-chloro-5-[[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methylamino]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methylamino]benzoic acid
PubChem CID66538787
Molecular FormulaC22H18ClN5O4
Molecular Weight451.87 g/mol
Exact Mass451.10
IUPAC Name2-chloro-5-[[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methylamino]benzoic acid
SMILESCOc1cc(CNc2ccc(Cl)c(C(=O)O)c2)ccc1Oc1nnnn1-c1ccccc1
InChIInChI=1S/C22H18ClN5O4/c1-31-20-11-14(13-24-15-8-9-18(23)17(12-15)21(29)30)7-10-19(20)32-22-25-26-27-28(22)16-5-3-2-4-6-16/h2-12,24H,13H2,1H3,(H,29,30)
InChIKeyJNKSUJJAAUEGPI-UHFFFAOYSA-N
XLogP4.43
TPSA111.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.87
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-chloro-5-[[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methylamino]benzoic acid with MolForge

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Related Compounds

2-chloro-4-[[4-(1-phenyltetrazol-5-yl)oxyphenyl]methylamino]benzoic acid
CID 66538790
N-[[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]ethanamine
CID 17206363
N-[(2-chlorophenyl)methyl]-1-[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methanamine
CID 17206227
2-[[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methylamino]propanoic acid
CID 66527838
N-[(2-chlorophenyl)methyl]-1-[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methanamine;hydrochloride
CID 17206226
3-chloro-N-[[3-ethoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]-4-piperidin-1-ylaniline
CID 66538845
N-[[3-ethoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]-3,4-dimethylaniline
CID 66539046
2-[[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methylamino]ethanol;hydrochloride
CID 17206350
3-[[3-ethoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methylamino]-2-methylbenzoic acid
CID 66538853
N-[[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]-1-pyridin-4-ylmethanamine
CID 17206223
N-[[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]-N',N'-dimethylpropane-1,3-diamine
CID 17216172
N-[[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]heptan-1-amine;hydrochloride
CID 17212445

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methylamino]benzoic acid?
The IUPAC name of 2-chloro-5-[[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methylamino]benzoic acid (CID 66538787) is 2-chloro-5-[[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methylamino]benzoic acid.
What is the SMILES notation for 2-chloro-5-[[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methylamino]benzoic acid?
The canonical SMILES for 2-chloro-5-[[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methylamino]benzoic acid is COc1cc(CNc2ccc(Cl)c(C(=O)O)c2)ccc1Oc1nnnn1-c1ccccc1.
What is the InChIKey of 2-chloro-5-[[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methylamino]benzoic acid?
The InChIKey is JNKSUJJAAUEGPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN5O4/c1-31-20-11-14(13-24-15-8-9-18(23)17(12-15)21(29)30)7-10-19(20)32-22-25-26-27-28(22)16-5-3-2-4-6-16/h2-12,24H,13H2,1H3,(H,29,30).
What are the key properties of 2-chloro-5-[[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methylamino]benzoic acid?
2-chloro-5-[[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methylamino]benzoic acid has a molecular weight of 451.87 g/mol, XLogP of 4.43, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methylamino]benzoic acid is sourced from PubChem (CID 66538787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).