4-[5-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]tetrazol-1-yl]benzoic acid

C18H16N4O4 — CID 1242030

IUPAC4-[5-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]tetrazol-1-yl]benzoic acid
SMILESC/C=C/c1ccc(Oc2nnnn2-c2ccc(C(=O)O)cc2)c(OC)c1
InChIInChI=1S/C18H16N4O4/c1-3-4-12-5-10-15(16(11-12)25-2)26-18-19-20-21-22(18)14-8-6-13(7-9-14)17(23)24/h3-11H,1-2H3,(H,23,24)/b4-3+
InChIKeyHHMGXTZQBRVUKF-ONEGZZNKSA-N
MW352.35 g/mol
LogP3.19
Rot. Bonds6

About 4-[5-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]tetrazol-1-yl]benzoic acid

4-[5-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]tetrazol-1-yl]benzoic acid (PubChem CID 1242030) has the molecular formula C18H16N4O4 and a molecular weight of 352.35 g/mol. Its IUPAC name is 4-[5-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]tetrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]tetrazol-1-yl]benzoic acid
PubChem CID1242030
Molecular FormulaC18H16N4O4
Molecular Weight352.35 g/mol
Exact Mass352.12
IUPAC Name4-[5-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]tetrazol-1-yl]benzoic acid
SMILESC/C=C/c1ccc(Oc2nnnn2-c2ccc(C(=O)O)cc2)c(OC)c1
InChIInChI=1S/C18H16N4O4/c1-3-4-12-5-10-15(16(11-12)25-2)26-18-19-20-21-22(18)14-8-6-13(7-9-14)17(23)24/h3-11H,1-2H3,(H,23,24)/b4-3+
InChIKeyHHMGXTZQBRVUKF-ONEGZZNKSA-N
XLogP3.19
TPSA99.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[5-(4-ethylphenoxy)-1H-tetrazol-1-yl]benzamide
CID 934907
(E)-3-(3-hydroxy-4-methoxyphenyl)-1-[3-(tetrazol-1-yl)phenyl]prop-2-en-1-one
CID 8814115
4-[5-Amino-3-[(3,4-dimethoxyphenyl)amino]-1H-1,2,4-triazol-1-yl]benzoic acid
CID 10405910
3-methoxy-4-((1-phenyl-1H-tetrazol-5-yl)oxy)benzaldehyde
CID 398233
4-(5-((4-methoxybenzyl)thio)-1H-tetrazol-1-yl)benzoic acid
CID 700550
4-{5-[2-methoxy-4-(1-propen-1-yl)phenoxy]-1H-tetrazol-1-yl}benzamide
CID 979756
4-{5-[4-(hydroxymethyl)-2-methoxyphenoxy]-1H-tetrazol-1-yl}benzamide
CID 1252336
4-[5-(2-methoxyphenoxy)-1H-tetrazol-1-yl]benzamide
CID 935238
Methyl 4-[5-[(2-methoxyphenyl)methylsulfanyl]tetrazol-1-yl]benzoate
CID 661404
4-[5-(4-formyl-2-methoxyphenoxy)-1H-tetrazol-1-yl]benzamide
CID 974757
2-(4-Methoxyphenoxy)ethyl 4-(tetrazol-1-yl)benzoate
CID 4882157
(E)-3-(3,4-dimethoxyphenyl)-1-[3-(tetrazol-1-yl)phenyl]prop-2-en-1-one
CID 8814004

Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]tetrazol-1-yl]benzoic acid?
The IUPAC name of 4-[5-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]tetrazol-1-yl]benzoic acid (CID 1242030) is 4-[5-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]tetrazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[5-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]tetrazol-1-yl]benzoic acid?
The canonical SMILES for 4-[5-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]tetrazol-1-yl]benzoic acid is C/C=C/c1ccc(Oc2nnnn2-c2ccc(C(=O)O)cc2)c(OC)c1.
What is the InChIKey of 4-[5-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]tetrazol-1-yl]benzoic acid?
The InChIKey is HHMGXTZQBRVUKF-ONEGZZNKSA-N. The full InChI is InChI=1S/C18H16N4O4/c1-3-4-12-5-10-15(16(11-12)25-2)26-18-19-20-21-22(18)14-8-6-13(7-9-14)17(23)24/h3-11H,1-2H3,(H,23,24)/b4-3+.
What are the key properties of 4-[5-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]tetrazol-1-yl]benzoic acid?
4-[5-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]tetrazol-1-yl]benzoic acid has a molecular weight of 352.35 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]tetrazol-1-yl]benzoic acid is sourced from PubChem (CID 1242030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).