3-[4-[3-(dibutylamino)propoxy]benzoyl]-2-phenylindolizine-7-carboxylic acid

C33H38N2O4 — CID 19754424

IUPAC3-[4-[3-(dibutylamino)propoxy]benzoyl]-2-phenylindolizine-7-carboxylic acid
SMILESCCCCN(CCCC)CCCOc1ccc(C(=O)c2c(-c3ccccc3)cc3cc(C(=O)O)ccn23)cc1
InChIInChI=1S/C33H38N2O4/c1-3-5-18-34(19-6-4-2)20-10-22-39-29-15-13-26(14-16-29)32(36)31-30(25-11-8-7-9-12-25)24-28-23-27(33(37)38)17-21-35(28)31/h7-9,11-17,21,23-24H,3-6,10,18-20,22H2,1-2H3,(H,37,38)
InChIKeyYHGOZIIZTKXLOL-UHFFFAOYSA-N
MW526.68 g/mol
LogP7.21
Rot. Bonds15

About 3-[4-[3-(dibutylamino)propoxy]benzoyl]-2-phenylindolizine-7-carboxylic acid

3-[4-[3-(dibutylamino)propoxy]benzoyl]-2-phenylindolizine-7-carboxylic acid (PubChem CID 19754424) has the molecular formula C33H38N2O4 and a molecular weight of 526.68 g/mol. Its IUPAC name is 3-[4-[3-(dibutylamino)propoxy]benzoyl]-2-phenylindolizine-7-carboxylic acid.

Molecular Properties

Compound Name3-[4-[3-(dibutylamino)propoxy]benzoyl]-2-phenylindolizine-7-carboxylic acid
PubChem CID19754424
Molecular FormulaC33H38N2O4
Molecular Weight526.68 g/mol
Exact Mass526.28
IUPAC Name3-[4-[3-(dibutylamino)propoxy]benzoyl]-2-phenylindolizine-7-carboxylic acid
SMILESCCCCN(CCCC)CCCOc1ccc(C(=O)c2c(-c3ccccc3)cc3cc(C(=O)O)ccn23)cc1
InChIInChI=1S/C33H38N2O4/c1-3-5-18-34(19-6-4-2)20-10-22-39-29-15-13-26(14-16-29)32(36)31-30(25-11-8-7-9-12-25)24-28-23-27(33(37)38)17-21-35(28)31/h7-9,11-17,21,23-24H,3-6,10,18-20,22H2,1-2H3,(H,37,38)
InChIKeyYHGOZIIZTKXLOL-UHFFFAOYSA-N
XLogP7.21
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.68
LogP ≤ 57.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_65_I(1)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[4-[3-(dibutylamino)propoxy]phenyl]-(2-phenylindolizin-3-yl)methanone
CID 12844816
[3,5-dichloro-4-[3-(dibutylamino)propoxy]phenyl]-(2-phenylindolizin-3-yl)methanone
CID 13029587
3-[3-bromo-4-[3-(dibutylamino)propoxy]benzoyl]-2-propylindolizine-7-carboxylic acid
CID 159035753
4-[2-(4-octoxyphenyl)phenyl]benzoic acid
CID 131719004
(5-amino-3-butyl-1-methylindol-2-yl)-[4-[3-(dibutylamino)propoxy]phenyl]methanone;oxalic acid
CID 19754300
[4-[3-[ethyl(2-hydroxyethyl)amino]propoxy]phenyl]-phenylmethanone
CID 58184911
3-(4-hexoxyphenyl)-4-(4-octoxyphenyl)benzoic acid
CID 154106554
ethane;4-octoxybenzoic acid
CID 144740890
(E)-1-[4-[4-(dibutylamino)butoxy]phenyl]-3-phenylprop-2-en-1-one
CID 118715723
[4-[3-[methyl(octadecyl)amino]propoxy]phenyl]-phenylmethanone
CID 118461102
4-[2-(4-nonoxyphenyl)-4-octoxyphenyl]benzoic acid
CID 67789630
4-(4-decoxyphenyl)-3-fluorobenzoic acid
CID 15156905

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(dibutylamino)propoxy]benzoyl]-2-phenylindolizine-7-carboxylic acid?
The IUPAC name of 3-[4-[3-(dibutylamino)propoxy]benzoyl]-2-phenylindolizine-7-carboxylic acid (CID 19754424) is 3-[4-[3-(dibutylamino)propoxy]benzoyl]-2-phenylindolizine-7-carboxylic acid.
What is the SMILES notation for 3-[4-[3-(dibutylamino)propoxy]benzoyl]-2-phenylindolizine-7-carboxylic acid?
The canonical SMILES for 3-[4-[3-(dibutylamino)propoxy]benzoyl]-2-phenylindolizine-7-carboxylic acid is CCCCN(CCCC)CCCOc1ccc(C(=O)c2c(-c3ccccc3)cc3cc(C(=O)O)ccn23)cc1.
What is the InChIKey of 3-[4-[3-(dibutylamino)propoxy]benzoyl]-2-phenylindolizine-7-carboxylic acid?
The InChIKey is YHGOZIIZTKXLOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N2O4/c1-3-5-18-34(19-6-4-2)20-10-22-39-29-15-13-26(14-16-29)32(36)31-30(25-11-8-7-9-12-25)24-28-23-27(33(37)38)17-21-35(28)31/h7-9,11-17,21,23-24H,3-6,10,18-20,22H2,1-2H3,(H,37,38).
What are the key properties of 3-[4-[3-(dibutylamino)propoxy]benzoyl]-2-phenylindolizine-7-carboxylic acid?
3-[4-[3-(dibutylamino)propoxy]benzoyl]-2-phenylindolizine-7-carboxylic acid has a molecular weight of 526.68 g/mol, XLogP of 7.21, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(dibutylamino)propoxy]benzoyl]-2-phenylindolizine-7-carboxylic acid is sourced from PubChem (CID 19754424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).