4-[3-[[2-(2-chloro-6-fluorophenyl)cyclopropyl]amino]-3-oxopropyl]benzoic acid

C19H17ClFNO3 — CID 120550549

IUPAC4-[3-[[2-(2-chloro-6-fluorophenyl)cyclopropyl]amino]-3-oxopropyl]benzoic acid
SMILESO=C(CCc1ccc(C(=O)O)cc1)NC1CC1c1c(F)cccc1Cl
InChIInChI=1S/C19H17ClFNO3/c20-14-2-1-3-15(21)18(14)13-10-16(13)22-17(23)9-6-11-4-7-12(8-5-11)19(24)25/h1-5,7-8,13,16H,6,9-10H2,(H,22,23)(H,24,25)
InChIKeyKCNXDMDDNRUFRQ-UHFFFAOYSA-N
MW361.80 g/mol
LogP3.78
Rot. Bonds6

About 4-[3-[[2-(2-chloro-6-fluorophenyl)cyclopropyl]amino]-3-oxopropyl]benzoic acid

4-[3-[[2-(2-chloro-6-fluorophenyl)cyclopropyl]amino]-3-oxopropyl]benzoic acid (PubChem CID 120550549) has the molecular formula C19H17ClFNO3 and a molecular weight of 361.80 g/mol. Its IUPAC name is 4-[3-[[2-(2-chloro-6-fluorophenyl)cyclopropyl]amino]-3-oxopropyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[[2-(2-chloro-6-fluorophenyl)cyclopropyl]amino]-3-oxopropyl]benzoic acid
PubChem CID120550549
Molecular FormulaC19H17ClFNO3
Molecular Weight361.80 g/mol
Exact Mass361.09
IUPAC Name4-[3-[[2-(2-chloro-6-fluorophenyl)cyclopropyl]amino]-3-oxopropyl]benzoic acid
SMILESO=C(CCc1ccc(C(=O)O)cc1)NC1CC1c1c(F)cccc1Cl
InChIInChI=1S/C19H17ClFNO3/c20-14-2-1-3-15(21)18(14)13-10-16(13)22-17(23)9-6-11-4-7-12(8-5-11)19(24)25/h1-5,7-8,13,16H,6,9-10H2,(H,22,23)(H,24,25)
InChIKeyKCNXDMDDNRUFRQ-UHFFFAOYSA-N
XLogP3.78
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.80
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 4-[3-[[2-(2-chloro-6-fluorophenyl)cyclopropyl]amino]-3-oxopropyl]benzoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[2-(2-chloro-6-fluorophenyl)cyclopropyl]amino]-3-oxopropyl]benzoic acid?
The IUPAC name of 4-[3-[[2-(2-chloro-6-fluorophenyl)cyclopropyl]amino]-3-oxopropyl]benzoic acid (CID 120550549) is 4-[3-[[2-(2-chloro-6-fluorophenyl)cyclopropyl]amino]-3-oxopropyl]benzoic acid.
What is the SMILES notation for 4-[3-[[2-(2-chloro-6-fluorophenyl)cyclopropyl]amino]-3-oxopropyl]benzoic acid?
The canonical SMILES for 4-[3-[[2-(2-chloro-6-fluorophenyl)cyclopropyl]amino]-3-oxopropyl]benzoic acid is O=C(CCc1ccc(C(=O)O)cc1)NC1CC1c1c(F)cccc1Cl.
What is the InChIKey of 4-[3-[[2-(2-chloro-6-fluorophenyl)cyclopropyl]amino]-3-oxopropyl]benzoic acid?
The InChIKey is KCNXDMDDNRUFRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClFNO3/c20-14-2-1-3-15(21)18(14)13-10-16(13)22-17(23)9-6-11-4-7-12(8-5-11)19(24)25/h1-5,7-8,13,16H,6,9-10H2,(H,22,23)(H,24,25).
What are the key properties of 4-[3-[[2-(2-chloro-6-fluorophenyl)cyclopropyl]amino]-3-oxopropyl]benzoic acid?
4-[3-[[2-(2-chloro-6-fluorophenyl)cyclopropyl]amino]-3-oxopropyl]benzoic acid has a molecular weight of 361.80 g/mol, XLogP of 3.78, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[2-(2-chloro-6-fluorophenyl)cyclopropyl]amino]-3-oxopropyl]benzoic acid is sourced from PubChem (CID 120550549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).