1-[[4-[(E)-3-(5-ethoxy-2-methoxyphenyl)prop-2-enoxy]phenyl]methyl]tetrazole-5-carboxylic acid

C21H22N4O5 — CID 73387615

IUPAC1-[[4-[(E)-3-(5-ethoxy-2-methoxyphenyl)prop-2-enoxy]phenyl]methyl]tetrazole-5-carboxylic acid
SMILESCCOc1ccc(OC)c(/C=C/COc2ccc(Cn3nnnc3C(=O)O)cc2)c1
InChIInChI=1S/C21H22N4O5/c1-3-29-18-10-11-19(28-2)16(13-18)5-4-12-30-17-8-6-15(7-9-17)14-25-20(21(26)27)22-23-24-25/h4-11,13H,3,12,14H2,1-2H3,(H,26,27)/b5-4+
InChIKeyYYLLQCLDPDDLAQ-SNAWJCMRSA-N
MW410.43 g/mol
LogP2.92
Rot. Bonds10

About 1-[[4-[(E)-3-(5-ethoxy-2-methoxyphenyl)prop-2-enoxy]phenyl]methyl]tetrazole-5-carboxylic acid

1-[[4-[(E)-3-(5-ethoxy-2-methoxyphenyl)prop-2-enoxy]phenyl]methyl]tetrazole-5-carboxylic acid (PubChem CID 73387615) has the molecular formula C21H22N4O5 and a molecular weight of 410.43 g/mol. Its IUPAC name is 1-[[4-[(E)-3-(5-ethoxy-2-methoxyphenyl)prop-2-enoxy]phenyl]methyl]tetrazole-5-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[(E)-3-(5-ethoxy-2-methoxyphenyl)prop-2-enoxy]phenyl]methyl]tetrazole-5-carboxylic acid
PubChem CID73387615
Molecular FormulaC21H22N4O5
Molecular Weight410.43 g/mol
Exact Mass410.16
IUPAC Name1-[[4-[(E)-3-(5-ethoxy-2-methoxyphenyl)prop-2-enoxy]phenyl]methyl]tetrazole-5-carboxylic acid
SMILESCCOc1ccc(OC)c(/C=C/COc2ccc(Cn3nnnc3C(=O)O)cc2)c1
InChIInChI=1S/C21H22N4O5/c1-3-29-18-10-11-19(28-2)16(13-18)5-4-12-30-17-8-6-15(7-9-17)14-25-20(21(26)27)22-23-24-25/h4-11,13H,3,12,14H2,1-2H3,(H,26,27)/b5-4+
InChIKeyYYLLQCLDPDDLAQ-SNAWJCMRSA-N
XLogP2.92
TPSA108.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(E)-3-(5-ethoxy-2-methoxyphenyl)prop-2-enoxy]phenyl]methyl]tetrazole-5-carboxylic acid?
The IUPAC name of 1-[[4-[(E)-3-(5-ethoxy-2-methoxyphenyl)prop-2-enoxy]phenyl]methyl]tetrazole-5-carboxylic acid (CID 73387615) is 1-[[4-[(E)-3-(5-ethoxy-2-methoxyphenyl)prop-2-enoxy]phenyl]methyl]tetrazole-5-carboxylic acid.
What is the SMILES notation for 1-[[4-[(E)-3-(5-ethoxy-2-methoxyphenyl)prop-2-enoxy]phenyl]methyl]tetrazole-5-carboxylic acid?
The canonical SMILES for 1-[[4-[(E)-3-(5-ethoxy-2-methoxyphenyl)prop-2-enoxy]phenyl]methyl]tetrazole-5-carboxylic acid is CCOc1ccc(OC)c(/C=C/COc2ccc(Cn3nnnc3C(=O)O)cc2)c1.
What is the InChIKey of 1-[[4-[(E)-3-(5-ethoxy-2-methoxyphenyl)prop-2-enoxy]phenyl]methyl]tetrazole-5-carboxylic acid?
The InChIKey is YYLLQCLDPDDLAQ-SNAWJCMRSA-N. The full InChI is InChI=1S/C21H22N4O5/c1-3-29-18-10-11-19(28-2)16(13-18)5-4-12-30-17-8-6-15(7-9-17)14-25-20(21(26)27)22-23-24-25/h4-11,13H,3,12,14H2,1-2H3,(H,26,27)/b5-4+.
What are the key properties of 1-[[4-[(E)-3-(5-ethoxy-2-methoxyphenyl)prop-2-enoxy]phenyl]methyl]tetrazole-5-carboxylic acid?
1-[[4-[(E)-3-(5-ethoxy-2-methoxyphenyl)prop-2-enoxy]phenyl]methyl]tetrazole-5-carboxylic acid has a molecular weight of 410.43 g/mol, XLogP of 2.92, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(E)-3-(5-ethoxy-2-methoxyphenyl)prop-2-enoxy]phenyl]methyl]tetrazole-5-carboxylic acid is sourced from PubChem (CID 73387615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).