2-(dipropylamino)ethyl 2-acetyloxy-5-(2,4-difluorophenyl)benzoate;hydrochloride

C23H28ClF2NO4 — CID 90419150

IUPAC2-(dipropylamino)ethyl 2-acetyloxy-5-(2,4-difluorophenyl)benzoate;hydrochloride
SMILESCCCN(CCC)CCOC(=O)c1cc(-c2ccc(F)cc2F)ccc1OC(C)=O.Cl
InChIInChI=1S/C23H27F2NO4.ClH/c1-4-10-26(11-5-2)12-13-29-23(28)20-14-17(6-9-22(20)30-16(3)27)19-8-7-18(24)15-21(19)25;/h6-9,14-15H,4-5,10-13H2,1-3H3;1H
InChIKeyJZQNSHSOTVLAQP-UHFFFAOYSA-N
MW455.93 g/mol
LogP5.26
Rot. Bonds10

About 2-(dipropylamino)ethyl 2-acetyloxy-5-(2,4-difluorophenyl)benzoate;hydrochloride

2-(dipropylamino)ethyl 2-acetyloxy-5-(2,4-difluorophenyl)benzoate;hydrochloride (PubChem CID 90419150) has the molecular formula C23H28ClF2NO4 and a molecular weight of 455.93 g/mol. Its IUPAC name is 2-(dipropylamino)ethyl 2-acetyloxy-5-(2,4-difluorophenyl)benzoate;hydrochloride.

Molecular Properties

Compound Name2-(dipropylamino)ethyl 2-acetyloxy-5-(2,4-difluorophenyl)benzoate;hydrochloride
PubChem CID90419150
Molecular FormulaC23H28ClF2NO4
Molecular Weight455.93 g/mol
Exact Mass455.17
IUPAC Name2-(dipropylamino)ethyl 2-acetyloxy-5-(2,4-difluorophenyl)benzoate;hydrochloride
SMILESCCCN(CCC)CCOC(=O)c1cc(-c2ccc(F)cc2F)ccc1OC(C)=O.Cl
InChIInChI=1S/C23H27F2NO4.ClH/c1-4-10-26(11-5-2)12-13-29-23(28)20-14-17(6-9-22(20)30-16(3)27)19-8-7-18(24)15-21(19)25;/h6-9,14-15H,4-5,10-13H2,1-3H3;1H
InChIKeyJZQNSHSOTVLAQP-UHFFFAOYSA-N
XLogP5.26
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.93
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 2-(dipropylamino)ethyl 2-acetyloxy-5-(2,4-difluorophenyl)benzoate;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-(2,4-difluorophenyl)-2-ethylsulfanylcarbonylphenyl] acetate
CID 123921466
2-acetyloxy-5-(2,4-difluorophenyl)benzoic acid
CID 10447030
2-(dimethylamino)ethyl 5-(2,4-difluorophenyl)-2-sulfanylbenzoate
CID 68797498
ethyl 2-acetamido-3-[2-acetyloxy-5-(2,4-difluorophenyl)benzoyl]sulfanylpropanoate
CID 59487563
1-O-[2-[2-acetyl-4-(2,4-difluorophenyl)phenoxy]carbonyl-4-(2,4-difluorophenyl)phenyl] 3-O-[4-(2,4-difluorophenyl)-2-[4-(2,4-difluorophenyl)-2-methoxycarbonylphenoxy]carbonylphenyl] propanedioate
CID 59168437
3-[[2-acetyloxy-5-(2,4-difluorophenyl)benzoyl]amino]propyl (Z)-hex-3-enoate
CID 59193242
ethyl (2R)-2-acetamido-3-[(2S)-2-acetamido-3-[2-acetyloxy-5-(2,4-difluorophenyl)benzoyl]sulfanylpropanoyl]sulfanylpropanoate
CID 59487670
(2S)-2-acetamido-3-[4-(2,4-difluorophenyl)-2-ethoxycarbonylphenoxy]carbonylsulfanylpropanoic acid
CID 88535693
methyl 2-[(2R)-2-acetamido-3-ethoxy-3-oxopropyl]sulfanylcarbonyloxy-5-(2,4-difluorophenyl)benzoate
CID 59487661
[2-[2-acetamido-3-(methylamino)-3-oxopropyl]sulfanylcarbonyl-4-(2,4-difluorophenyl)phenyl] acetate
CID 59487836
2-acetyloxy-5-(2-fluoro-4-methylphenyl)benzoic acid
CID 142686399
5-(2,4-difluorophenyl)-2-methylsulfanylcarbonyloxybenzoic acid
CID 144552933

Frequently Asked Questions

What is the IUPAC name of 2-(dipropylamino)ethyl 2-acetyloxy-5-(2,4-difluorophenyl)benzoate;hydrochloride?
The IUPAC name of 2-(dipropylamino)ethyl 2-acetyloxy-5-(2,4-difluorophenyl)benzoate;hydrochloride (CID 90419150) is 2-(dipropylamino)ethyl 2-acetyloxy-5-(2,4-difluorophenyl)benzoate;hydrochloride.
What is the SMILES notation for 2-(dipropylamino)ethyl 2-acetyloxy-5-(2,4-difluorophenyl)benzoate;hydrochloride?
The canonical SMILES for 2-(dipropylamino)ethyl 2-acetyloxy-5-(2,4-difluorophenyl)benzoate;hydrochloride is CCCN(CCC)CCOC(=O)c1cc(-c2ccc(F)cc2F)ccc1OC(C)=O.Cl.
What is the InChIKey of 2-(dipropylamino)ethyl 2-acetyloxy-5-(2,4-difluorophenyl)benzoate;hydrochloride?
The InChIKey is JZQNSHSOTVLAQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F2NO4.ClH/c1-4-10-26(11-5-2)12-13-29-23(28)20-14-17(6-9-22(20)30-16(3)27)19-8-7-18(24)15-21(19)25;/h6-9,14-15H,4-5,10-13H2,1-3H3;1H.
What are the key properties of 2-(dipropylamino)ethyl 2-acetyloxy-5-(2,4-difluorophenyl)benzoate;hydrochloride?
2-(dipropylamino)ethyl 2-acetyloxy-5-(2,4-difluorophenyl)benzoate;hydrochloride has a molecular weight of 455.93 g/mol, XLogP of 5.26, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dipropylamino)ethyl 2-acetyloxy-5-(2,4-difluorophenyl)benzoate;hydrochloride is sourced from PubChem (CID 90419150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).