3-(3-methoxy-4-propan-2-yloxyphenyl)-3-(tetrazol-1-yl)propanoic acid

C14H18N4O4 — CID 4255223

IUPAC3-(3-methoxy-4-propan-2-yloxyphenyl)-3-(tetrazol-1-yl)propanoic acid
SMILESCOc1cc(C(CC(=O)O)n2cnnn2)ccc1OC(C)C
InChIInChI=1S/C14H18N4O4/c1-9(2)22-12-5-4-10(6-13(12)21-3)11(7-14(19)20)18-8-15-16-17-18/h4-6,8-9,11H,7H2,1-3H3,(H,19,20)
InChIKeyFTTQXXKKCMZGGO-UHFFFAOYSA-N
MW306.32 g/mol
LogP1.53
Rot. Bonds7

About 3-(3-methoxy-4-propan-2-yloxyphenyl)-3-(tetrazol-1-yl)propanoic acid

3-(3-methoxy-4-propan-2-yloxyphenyl)-3-(tetrazol-1-yl)propanoic acid (PubChem CID 4255223) has the molecular formula C14H18N4O4 and a molecular weight of 306.32 g/mol. Its IUPAC name is 3-(3-methoxy-4-propan-2-yloxyphenyl)-3-(tetrazol-1-yl)propanoic acid.

Molecular Properties

Compound Name3-(3-methoxy-4-propan-2-yloxyphenyl)-3-(tetrazol-1-yl)propanoic acid
PubChem CID4255223
Molecular FormulaC14H18N4O4
Molecular Weight306.32 g/mol
Exact Mass306.13
IUPAC Name3-(3-methoxy-4-propan-2-yloxyphenyl)-3-(tetrazol-1-yl)propanoic acid
SMILESCOc1cc(C(CC(=O)O)n2cnnn2)ccc1OC(C)C
InChIInChI=1S/C14H18N4O4/c1-9(2)22-12-5-4-10(6-13(12)21-3)11(7-14(19)20)18-8-15-16-17-18/h4-6,8-9,11H,7H2,1-3H3,(H,19,20)
InChIKeyFTTQXXKKCMZGGO-UHFFFAOYSA-N
XLogP1.53
TPSA99.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Sbb002918
CID 3687816
3-(4-ethoxyphenyl)-3-(1H-tetrazol-1-yl)propanoic acid
CID 4912749
1-{7-[3-Methoxy-4-(pentyloxy)phenyl]-5-methyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}ethanone
CID 2792917
Butyl 7-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 3242318
Butyl 7-(4-ethoxy-3-methoxyphenyl)-5-methyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 3242930
3-(4-ethoxy-3-methoxyphenyl)-3-(1H-tetrazol-1-yl)propanoic acid
CID 3292497
3-(4-Methoxyphenyl)-3-(1H-tetrazol-1-yl)propanoic acid hydrochloride
CID 16187972
Benzyl 7-(4-hydroxy-3-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 2983950
3-(4-Methoxyphenyl)-3-(tetrazol-1-yl)propanoic acid
CID 4912757
benzyl (S)-4-[4-(benzyloxy)-3-methoxyphenyl]-6-methyl-1,3,3a,7-tetraaza-4,7-dihydro-5-indenecarboxylate
CID 136828845
Ethyl 7-[4-(difluoromethoxy)-3-ethoxyphenyl]-5-methyl-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidine-6-carboxylate
CID 4165151
Ethyl 7-(3,4-dimethoxyphenyl)-5-(trifluoromethyl)-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 4452871

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxy-4-propan-2-yloxyphenyl)-3-(tetrazol-1-yl)propanoic acid?
The IUPAC name of 3-(3-methoxy-4-propan-2-yloxyphenyl)-3-(tetrazol-1-yl)propanoic acid (CID 4255223) is 3-(3-methoxy-4-propan-2-yloxyphenyl)-3-(tetrazol-1-yl)propanoic acid.
What is the SMILES notation for 3-(3-methoxy-4-propan-2-yloxyphenyl)-3-(tetrazol-1-yl)propanoic acid?
The canonical SMILES for 3-(3-methoxy-4-propan-2-yloxyphenyl)-3-(tetrazol-1-yl)propanoic acid is COc1cc(C(CC(=O)O)n2cnnn2)ccc1OC(C)C.
What is the InChIKey of 3-(3-methoxy-4-propan-2-yloxyphenyl)-3-(tetrazol-1-yl)propanoic acid?
The InChIKey is FTTQXXKKCMZGGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O4/c1-9(2)22-12-5-4-10(6-13(12)21-3)11(7-14(19)20)18-8-15-16-17-18/h4-6,8-9,11H,7H2,1-3H3,(H,19,20).
What are the key properties of 3-(3-methoxy-4-propan-2-yloxyphenyl)-3-(tetrazol-1-yl)propanoic acid?
3-(3-methoxy-4-propan-2-yloxyphenyl)-3-(tetrazol-1-yl)propanoic acid has a molecular weight of 306.32 g/mol, XLogP of 1.53, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxy-4-propan-2-yloxyphenyl)-3-(tetrazol-1-yl)propanoic acid is sourced from PubChem (CID 4255223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).