2-ethyl-3-[4-[2-(2-trityl-1,3-dihydrotetrazol-5-yl)phenyl]phenoxy]quinoline-4-carboxylic acid

C44H35N5O3 — CID 23298239

IUPAC2-ethyl-3-[4-[2-(2-trityl-1,3-dihydrotetrazol-5-yl)phenyl]phenoxy]quinoline-4-carboxylic acid
SMILESCCc1nc2ccccc2c(C(=O)O)c1Oc1ccc(-c2ccccc2C2=NNN(C(c3ccccc3)(c3ccccc3)c3ccccc3)N2)cc1
InChIInChI=1S/C44H35N5O3/c1-2-38-41(40(43(50)51)37-24-14-15-25-39(37)45-38)52-34-28-26-30(27-29-34)35-22-12-13-23-36(35)42-46-48-49(47-42)44(31-16-6-3-7-17-31,32-18-8-4-9-19-32)33-20-10-5-11-21-33/h3-29,48H,2H2,1H3,(H,46,47)(H,50,51)
InChIKeyVNLHFFJQAYVHRB-UHFFFAOYSA-N
MW681.80 g/mol
LogP8.93
Rot. Bonds10

About 2-ethyl-3-[4-[2-(2-trityl-1,3-dihydrotetrazol-5-yl)phenyl]phenoxy]quinoline-4-carboxylic acid

2-ethyl-3-[4-[2-(2-trityl-1,3-dihydrotetrazol-5-yl)phenyl]phenoxy]quinoline-4-carboxylic acid (PubChem CID 23298239) has the molecular formula C44H35N5O3 and a molecular weight of 681.80 g/mol. Its IUPAC name is 2-ethyl-3-[4-[2-(2-trityl-1,3-dihydrotetrazol-5-yl)phenyl]phenoxy]quinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-3-[4-[2-(2-trityl-1,3-dihydrotetrazol-5-yl)phenyl]phenoxy]quinoline-4-carboxylic acid
PubChem CID23298239
Molecular FormulaC44H35N5O3
Molecular Weight681.80 g/mol
Exact Mass681.27
IUPAC Name2-ethyl-3-[4-[2-(2-trityl-1,3-dihydrotetrazol-5-yl)phenyl]phenoxy]quinoline-4-carboxylic acid
SMILESCCc1nc2ccccc2c(C(=O)O)c1Oc1ccc(-c2ccccc2C2=NNN(C(c3ccccc3)(c3ccccc3)c3ccccc3)N2)cc1
InChIInChI=1S/C44H35N5O3/c1-2-38-41(40(43(50)51)37-24-14-15-25-39(37)45-38)52-34-28-26-30(27-29-34)35-22-12-13-23-36(35)42-46-48-49(47-42)44(31-16-6-3-7-17-31,32-18-8-4-9-19-32)33-20-10-5-11-21-33/h3-29,48H,2H2,1H3,(H,46,47)(H,50,51)
InChIKeyVNLHFFJQAYVHRB-UHFFFAOYSA-N
XLogP8.93
TPSA99.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.80
LogP ≤ 58.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-[4-[2-(2-trityl-1,3-dihydrotetrazol-5-yl)phenyl]phenoxy]quinoline-4-carboxylic acid?
The IUPAC name of 2-ethyl-3-[4-[2-(2-trityl-1,3-dihydrotetrazol-5-yl)phenyl]phenoxy]quinoline-4-carboxylic acid (CID 23298239) is 2-ethyl-3-[4-[2-(2-trityl-1,3-dihydrotetrazol-5-yl)phenyl]phenoxy]quinoline-4-carboxylic acid.
What is the SMILES notation for 2-ethyl-3-[4-[2-(2-trityl-1,3-dihydrotetrazol-5-yl)phenyl]phenoxy]quinoline-4-carboxylic acid?
The canonical SMILES for 2-ethyl-3-[4-[2-(2-trityl-1,3-dihydrotetrazol-5-yl)phenyl]phenoxy]quinoline-4-carboxylic acid is CCc1nc2ccccc2c(C(=O)O)c1Oc1ccc(-c2ccccc2C2=NNN(C(c3ccccc3)(c3ccccc3)c3ccccc3)N2)cc1.
What is the InChIKey of 2-ethyl-3-[4-[2-(2-trityl-1,3-dihydrotetrazol-5-yl)phenyl]phenoxy]quinoline-4-carboxylic acid?
The InChIKey is VNLHFFJQAYVHRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H35N5O3/c1-2-38-41(40(43(50)51)37-24-14-15-25-39(37)45-38)52-34-28-26-30(27-29-34)35-22-12-13-23-36(35)42-46-48-49(47-42)44(31-16-6-3-7-17-31,32-18-8-4-9-19-32)33-20-10-5-11-21-33/h3-29,48H,2H2,1H3,(H,46,47)(H,50,51).
What are the key properties of 2-ethyl-3-[4-[2-(2-trityl-1,3-dihydrotetrazol-5-yl)phenyl]phenoxy]quinoline-4-carboxylic acid?
2-ethyl-3-[4-[2-(2-trityl-1,3-dihydrotetrazol-5-yl)phenyl]phenoxy]quinoline-4-carboxylic acid has a molecular weight of 681.80 g/mol, XLogP of 8.93, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-[4-[2-(2-trityl-1,3-dihydrotetrazol-5-yl)phenyl]phenoxy]quinoline-4-carboxylic acid is sourced from PubChem (CID 23298239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).