1-[5-cyclopropyl-4-[(3,5-dichlorophenoxy)methyl]-2-fluorobenzoyl]-4-oxoazetidine-2-carboxylic acid

C21H16Cl2FNO5 — CID 144996074

IUPAC1-[5-cyclopropyl-4-[(3,5-dichlorophenoxy)methyl]-2-fluorobenzoyl]-4-oxoazetidine-2-carboxylic acid
SMILESO=C(O)C1CC(=O)N1C(=O)c1cc(C2CC2)c(COc2cc(Cl)cc(Cl)c2)cc1F
InChIInChI=1S/C21H16Cl2FNO5/c22-12-4-13(23)6-14(5-12)30-9-11-3-17(24)16(7-15(11)10-1-2-10)20(27)25-18(21(28)29)8-19(25)26/h3-7,10,18H,1-2,8-9H2,(H,28,29)
InChIKeyBYEVPDCAJJNNSS-UHFFFAOYSA-N
MW452.27 g/mol
LogP4.41
Rot. Bonds6

About 1-[5-cyclopropyl-4-[(3,5-dichlorophenoxy)methyl]-2-fluorobenzoyl]-4-oxoazetidine-2-carboxylic acid

1-[5-cyclopropyl-4-[(3,5-dichlorophenoxy)methyl]-2-fluorobenzoyl]-4-oxoazetidine-2-carboxylic acid (PubChem CID 144996074) has the molecular formula C21H16Cl2FNO5 and a molecular weight of 452.27 g/mol. Its IUPAC name is 1-[5-cyclopropyl-4-[(3,5-dichlorophenoxy)methyl]-2-fluorobenzoyl]-4-oxoazetidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[5-cyclopropyl-4-[(3,5-dichlorophenoxy)methyl]-2-fluorobenzoyl]-4-oxoazetidine-2-carboxylic acid
PubChem CID144996074
Molecular FormulaC21H16Cl2FNO5
Molecular Weight452.27 g/mol
Exact Mass451.04
IUPAC Name1-[5-cyclopropyl-4-[(3,5-dichlorophenoxy)methyl]-2-fluorobenzoyl]-4-oxoazetidine-2-carboxylic acid
SMILESO=C(O)C1CC(=O)N1C(=O)c1cc(C2CC2)c(COc2cc(Cl)cc(Cl)c2)cc1F
InChIInChI=1S/C21H16Cl2FNO5/c22-12-4-13(23)6-14(5-12)30-9-11-3-17(24)16(7-15(11)10-1-2-10)20(27)25-18(21(28)29)8-19(25)26/h3-7,10,18H,1-2,8-9H2,(H,28,29)
InChIKeyBYEVPDCAJJNNSS-UHFFFAOYSA-N
XLogP4.41
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.27
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[5-cyclopropyl-4-[(3,5-dichlorophenoxy)methyl]-2-fluorobenzoyl]-4-oxoazetidine-2-carboxylic acid 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

5-cyclopropyl-4-[(3,5-dichlorophenoxy)methyl]-2-fluorobenzoic acid
CID 90021192
(4S,5R)-3-[5-cyclopropyl-4-[(3,5-dichlorophenoxy)methyl]-2-fluorobenzoyl]-5-methyl-1,3-oxazolidine-4-carboxylic acid
CID 118653976
cyclopentyl-[5-cyclopropyl-4-[(3,5-dichlorophenoxy)methyl]-2-fluorophenyl]methanone
CID 126636594
5-cyclopropyl-4-[[(5S)-3-(3,5-dichlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2-fluorobenzoic acid
CID 126732930
5-cyclopropyl-4-[[4-(3,5-dichlorophenoxy)sulfonylpiperazin-1-yl]methyl]-2-fluorobenzoic acid
CID 146462015
[4-[[3-chloro-5-(trifluoromethoxy)phenoxy]methyl]-5-cyclopropyl-2-fluorobenzoyl] pyrrolidine-2-carboxylate
CID 129315146
(2S)-1-[4-[[(1S,5R)-3-[3-chloro-5-(trifluoromethoxy)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methyl]-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid
CID 118653686
5-cyclopropyl-4-[[5-(3,5-dichlorophenoxy)-2H-pyridin-1-yl]methyl]-2-fluorobenzoic acid
CID 118353897
(2S)-1-[5-chloro-4-[(3-chloro-4-methylphenoxy)methyl]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid
CID 130184720
(2S)-1-[5-cyclopropyl-4-[[1-[(1S)-1-(3,5-dichlorophenyl)-2,2-difluoroethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid
CID 118653854
1-[5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid
CID 138699860
4-[[(5S)-3-[3-chloro-5-(trifluoromethoxy)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methyl]-5-cyclopropyl-2-fluorobenzoic acid
CID 144850034

Frequently Asked Questions

What is the IUPAC name of 1-[5-cyclopropyl-4-[(3,5-dichlorophenoxy)methyl]-2-fluorobenzoyl]-4-oxoazetidine-2-carboxylic acid?
The IUPAC name of 1-[5-cyclopropyl-4-[(3,5-dichlorophenoxy)methyl]-2-fluorobenzoyl]-4-oxoazetidine-2-carboxylic acid (CID 144996074) is 1-[5-cyclopropyl-4-[(3,5-dichlorophenoxy)methyl]-2-fluorobenzoyl]-4-oxoazetidine-2-carboxylic acid.
What is the SMILES notation for 1-[5-cyclopropyl-4-[(3,5-dichlorophenoxy)methyl]-2-fluorobenzoyl]-4-oxoazetidine-2-carboxylic acid?
The canonical SMILES for 1-[5-cyclopropyl-4-[(3,5-dichlorophenoxy)methyl]-2-fluorobenzoyl]-4-oxoazetidine-2-carboxylic acid is O=C(O)C1CC(=O)N1C(=O)c1cc(C2CC2)c(COc2cc(Cl)cc(Cl)c2)cc1F.
What is the InChIKey of 1-[5-cyclopropyl-4-[(3,5-dichlorophenoxy)methyl]-2-fluorobenzoyl]-4-oxoazetidine-2-carboxylic acid?
The InChIKey is BYEVPDCAJJNNSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2FNO5/c22-12-4-13(23)6-14(5-12)30-9-11-3-17(24)16(7-15(11)10-1-2-10)20(27)25-18(21(28)29)8-19(25)26/h3-7,10,18H,1-2,8-9H2,(H,28,29).
What are the key properties of 1-[5-cyclopropyl-4-[(3,5-dichlorophenoxy)methyl]-2-fluorobenzoyl]-4-oxoazetidine-2-carboxylic acid?
1-[5-cyclopropyl-4-[(3,5-dichlorophenoxy)methyl]-2-fluorobenzoyl]-4-oxoazetidine-2-carboxylic acid has a molecular weight of 452.27 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-cyclopropyl-4-[(3,5-dichlorophenoxy)methyl]-2-fluorobenzoyl]-4-oxoazetidine-2-carboxylic acid is sourced from PubChem (CID 144996074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).