ethyl 3-[3-[[(4-chloro-2-fluorobenzoyl)amino]methyl]-4-methoxyphenyl]-2-propan-2-yloxypropanoate

C23H27ClFNO5 — CID 22494185

IUPACethyl 3-[3-[[(4-chloro-2-fluorobenzoyl)amino]methyl]-4-methoxyphenyl]-2-propan-2-yloxypropanoate
SMILESCCOC(=O)C(Cc1ccc(OC)c(CNC(=O)c2ccc(Cl)cc2F)c1)OC(C)C
InChIInChI=1S/C23H27ClFNO5/c1-5-30-23(28)21(31-14(2)3)11-15-6-9-20(29-4)16(10-15)13-26-22(27)18-8-7-17(24)12-19(18)25/h6-10,12,14,21H,5,11,13H2,1-4H3,(H,26,27)
InChIKeyUMSWSWBEVLMUOV-UHFFFAOYSA-N
MW451.92 g/mol
LogP4.32
Rot. Bonds10

About ethyl 3-[3-[[(4-chloro-2-fluorobenzoyl)amino]methyl]-4-methoxyphenyl]-2-propan-2-yloxypropanoate

ethyl 3-[3-[[(4-chloro-2-fluorobenzoyl)amino]methyl]-4-methoxyphenyl]-2-propan-2-yloxypropanoate (PubChem CID 22494185) has the molecular formula C23H27ClFNO5 and a molecular weight of 451.92 g/mol. Its IUPAC name is ethyl 3-[3-[[(4-chloro-2-fluorobenzoyl)amino]methyl]-4-methoxyphenyl]-2-propan-2-yloxypropanoate.

Molecular Properties

Compound Nameethyl 3-[3-[[(4-chloro-2-fluorobenzoyl)amino]methyl]-4-methoxyphenyl]-2-propan-2-yloxypropanoate
PubChem CID22494185
Molecular FormulaC23H27ClFNO5
Molecular Weight451.92 g/mol
Exact Mass451.16
IUPAC Nameethyl 3-[3-[[(4-chloro-2-fluorobenzoyl)amino]methyl]-4-methoxyphenyl]-2-propan-2-yloxypropanoate
SMILESCCOC(=O)C(Cc1ccc(OC)c(CNC(=O)c2ccc(Cl)cc2F)c1)OC(C)C
InChIInChI=1S/C23H27ClFNO5/c1-5-30-23(28)21(31-14(2)3)11-15-6-9-20(29-4)16(10-15)13-26-22(27)18-8-7-17(24)12-19(18)25/h6-10,12,14,21H,5,11,13H2,1-4H3,(H,26,27)
InChIKeyUMSWSWBEVLMUOV-UHFFFAOYSA-N
XLogP4.32
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.92
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 3-[3-[[(4-chloro-2-fluorobenzoyl)amino]methyl]-4-methoxyphenyl]-2-propan-2-yloxypropanoate 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

N-[(5-amino-2-methoxyphenyl)methyl]-4-chloro-2-fluorobenzamide
CID 61014183
ethyl 3-[3-(aminomethyl)-4-methoxyphenyl]-2-propan-2-yloxypropanoate
CID 22493983
3-[3-[[(2,4-dichlorobenzoyl)amino]methyl]-4-propan-2-yloxyphenyl]-2-propan-2-yloxypropanoic acid
CID 22493937
3-[3-[[(4-chloro-2-fluorobenzoyl)amino]methyl]-2,4-dimethoxyphenyl]-2-propan-2-yloxypropanoic acid
CID 58912045
3-[3-[[(4-chloro-2-methylbenzoyl)amino]methyl]-4-methylphenyl]-2-propan-2-yloxypropanoic acid
CID 142055632
3-[3-[[[2-ethoxy-4-(4-methoxyphenyl)benzoyl]amino]methyl]-4-methoxyphenyl]-2-propan-2-yloxypropanoic acid
CID 20777344
ethyl 3-[3-[(4-fluorophenyl)methylcarbamoyl]-4-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxy]propanoate
CID 20777423
3-[3-[[[4-(4-ethylphenyl)benzoyl]amino]methyl]-4-methoxyphenyl]-2-propan-2-yloxypropanoic acid
CID 22494244
3-[3-[[[2-(3,5-dichlorophenyl)-5-methyl-1,3-thiazole-4-carbonyl]amino]methyl]-4-methoxyphenyl]-2-propan-2-yloxypropanoic acid
CID 20777316
2-[[3-[[(4-chloro-2-fluorobenzoyl)amino]methyl]-4-methoxyphenyl]methyl]oxolane-2-carboxylic acid
CID 59712357
3-[4-methoxy-3-[[[4-(4-methoxyphenyl)benzoyl]amino]methyl]phenyl]-2-propan-2-yloxypropanoic acid
CID 20777274
5-chloro-2-methoxy-N-[(4-methylphenyl)methyl]benzamide
CID 2671578

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[[(4-chloro-2-fluorobenzoyl)amino]methyl]-4-methoxyphenyl]-2-propan-2-yloxypropanoate?
The IUPAC name of ethyl 3-[3-[[(4-chloro-2-fluorobenzoyl)amino]methyl]-4-methoxyphenyl]-2-propan-2-yloxypropanoate (CID 22494185) is ethyl 3-[3-[[(4-chloro-2-fluorobenzoyl)amino]methyl]-4-methoxyphenyl]-2-propan-2-yloxypropanoate.
What is the SMILES notation for ethyl 3-[3-[[(4-chloro-2-fluorobenzoyl)amino]methyl]-4-methoxyphenyl]-2-propan-2-yloxypropanoate?
The canonical SMILES for ethyl 3-[3-[[(4-chloro-2-fluorobenzoyl)amino]methyl]-4-methoxyphenyl]-2-propan-2-yloxypropanoate is CCOC(=O)C(Cc1ccc(OC)c(CNC(=O)c2ccc(Cl)cc2F)c1)OC(C)C.
What is the InChIKey of ethyl 3-[3-[[(4-chloro-2-fluorobenzoyl)amino]methyl]-4-methoxyphenyl]-2-propan-2-yloxypropanoate?
The InChIKey is UMSWSWBEVLMUOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClFNO5/c1-5-30-23(28)21(31-14(2)3)11-15-6-9-20(29-4)16(10-15)13-26-22(27)18-8-7-17(24)12-19(18)25/h6-10,12,14,21H,5,11,13H2,1-4H3,(H,26,27).
What are the key properties of ethyl 3-[3-[[(4-chloro-2-fluorobenzoyl)amino]methyl]-4-methoxyphenyl]-2-propan-2-yloxypropanoate?
ethyl 3-[3-[[(4-chloro-2-fluorobenzoyl)amino]methyl]-4-methoxyphenyl]-2-propan-2-yloxypropanoate has a molecular weight of 451.92 g/mol, XLogP of 4.32, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-[[(4-chloro-2-fluorobenzoyl)amino]methyl]-4-methoxyphenyl]-2-propan-2-yloxypropanoate is sourced from PubChem (CID 22494185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).