4-methoxy-7-[[4-(1-methyltriazol-4-yl)phenyl]methyl]-2,3-dihydro-1-benzofuran-5-carboxylic acid

C20H19N3O4 — CID 151923442

IUPAC4-methoxy-7-[[4-(1-methyltriazol-4-yl)phenyl]methyl]-2,3-dihydro-1-benzofuran-5-carboxylic acid
SMILESCOc1c(C(=O)O)cc(Cc2ccc(-c3cn(C)nn3)cc2)c2c1CCO2
InChIInChI=1S/C20H19N3O4/c1-23-11-17(21-22-23)13-5-3-12(4-6-13)9-14-10-16(20(24)25)19(26-2)15-7-8-27-18(14)15/h3-6,10-11H,7-9H2,1-2H3,(H,24,25)
InChIKeySXGFHMIYRJJFRU-UHFFFAOYSA-N
MW365.39 g/mol
LogP2.71
Rot. Bonds5

About 4-methoxy-7-[[4-(1-methyltriazol-4-yl)phenyl]methyl]-2,3-dihydro-1-benzofuran-5-carboxylic acid

4-methoxy-7-[[4-(1-methyltriazol-4-yl)phenyl]methyl]-2,3-dihydro-1-benzofuran-5-carboxylic acid (PubChem CID 151923442) has the molecular formula C20H19N3O4 and a molecular weight of 365.39 g/mol. Its IUPAC name is 4-methoxy-7-[[4-(1-methyltriazol-4-yl)phenyl]methyl]-2,3-dihydro-1-benzofuran-5-carboxylic acid.

Molecular Properties

Compound Name4-methoxy-7-[[4-(1-methyltriazol-4-yl)phenyl]methyl]-2,3-dihydro-1-benzofuran-5-carboxylic acid
PubChem CID151923442
Molecular FormulaC20H19N3O4
Molecular Weight365.39 g/mol
Exact Mass365.14
IUPAC Name4-methoxy-7-[[4-(1-methyltriazol-4-yl)phenyl]methyl]-2,3-dihydro-1-benzofuran-5-carboxylic acid
SMILESCOc1c(C(=O)O)cc(Cc2ccc(-c3cn(C)nn3)cc2)c2c1CCO2
InChIInChI=1S/C20H19N3O4/c1-23-11-17(21-22-23)13-5-3-12(4-6-13)9-14-10-16(20(24)25)19(26-2)15-7-8-27-18(14)15/h3-6,10-11H,7-9H2,1-2H3,(H,24,25)
InChIKeySXGFHMIYRJJFRU-UHFFFAOYSA-N
XLogP2.71
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-methoxy-7-[[4-(1-methyltriazol-4-yl)phenyl]methyl]-2,3-dihydro-1-benzofuran-5-carboxylic acid with MolForge

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Related Compounds

4-(cyclopropylmethoxy)-N-[(3R,4S)-3-hydroxyoxan-4-yl]-7-[[4-(1-methyltriazol-4-yl)phenyl]methyl]-2,3-dihydro-1-benzofuran-5-carboxamide
CID 156758782
2-methoxy-3,4-dimethyl-5-[[4-(1-methyltriazol-4-yl)phenyl]methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 137404598
7-[[4-(1-methyltriazol-4-yl)phenyl]methyl]furo[3,2-b]pyridine-5-carboxylic acid
CID 142503735
methyl 2-ethenyl-3,4-dimethyl-5-[[4-(1-methyltriazol-4-yl)phenyl]methyl]benzoate
CID 118468130
2-(cyclopropylmethoxy)-N-[(1S,2S)-2-hydroxycyclohexyl]-3,4-dimethyl-5-[[4-(1-methyltriazol-4-yl)phenyl]methyl]benzamide
CID 137404595
2-methyl-7-[[4-(1-methyltriazol-4-yl)phenyl]methyl]-N-(oxan-4-yl)furo[3,2-b]pyridine-5-carboxamide
CID 146549636
7-[[4-(1-methyltriazol-4-yl)phenyl]methyl]-N-(oxan-4-yl)furo[3,2-b]pyridine-5-carboxamide
CID 146549989
5-ethyl-6-[[4-(1-methyltriazol-4-yl)phenyl]methyl]-2-(oxolan-2-ylmethyl)-3H-isoindol-1-one
CID 118468250
2-(7-benzoyl-6-methoxy-2,3-dihydro-1-benzofuran-5-yl)acetic acid
CID 21268616
7-[[3-fluoro-4-[2-(trifluoromethoxy)ethylcarbamoyl]phenyl]methyl]-N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-methoxy-2,3-dihydro-1-benzofuran-5-carboxamide
CID 156758750
5-(4-methylphenyl)-2,3-dihydro-1-benzofuran-7-carboxylic acid
CID 69166433
2-[6-(1-methyltriazol-4-yl)cinnolin-3-yl]-1-morpholin-4-ylethanone
CID 160671505

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-7-[[4-(1-methyltriazol-4-yl)phenyl]methyl]-2,3-dihydro-1-benzofuran-5-carboxylic acid?
The IUPAC name of 4-methoxy-7-[[4-(1-methyltriazol-4-yl)phenyl]methyl]-2,3-dihydro-1-benzofuran-5-carboxylic acid (CID 151923442) is 4-methoxy-7-[[4-(1-methyltriazol-4-yl)phenyl]methyl]-2,3-dihydro-1-benzofuran-5-carboxylic acid.
What is the SMILES notation for 4-methoxy-7-[[4-(1-methyltriazol-4-yl)phenyl]methyl]-2,3-dihydro-1-benzofuran-5-carboxylic acid?
The canonical SMILES for 4-methoxy-7-[[4-(1-methyltriazol-4-yl)phenyl]methyl]-2,3-dihydro-1-benzofuran-5-carboxylic acid is COc1c(C(=O)O)cc(Cc2ccc(-c3cn(C)nn3)cc2)c2c1CCO2.
What is the InChIKey of 4-methoxy-7-[[4-(1-methyltriazol-4-yl)phenyl]methyl]-2,3-dihydro-1-benzofuran-5-carboxylic acid?
The InChIKey is SXGFHMIYRJJFRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4/c1-23-11-17(21-22-23)13-5-3-12(4-6-13)9-14-10-16(20(24)25)19(26-2)15-7-8-27-18(14)15/h3-6,10-11H,7-9H2,1-2H3,(H,24,25).
What are the key properties of 4-methoxy-7-[[4-(1-methyltriazol-4-yl)phenyl]methyl]-2,3-dihydro-1-benzofuran-5-carboxylic acid?
4-methoxy-7-[[4-(1-methyltriazol-4-yl)phenyl]methyl]-2,3-dihydro-1-benzofuran-5-carboxylic acid has a molecular weight of 365.39 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-7-[[4-(1-methyltriazol-4-yl)phenyl]methyl]-2,3-dihydro-1-benzofuran-5-carboxylic acid is sourced from PubChem (CID 151923442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).