5-chloro-2-(3-fluorophenoxy)benzoic acid;methyl 4-[(1S)-1-aminoethyl]benzoate;methyl 4-[(1S)-1-[[5-chloro-2-(3-fluorophenoxy)benzoyl]amino]ethyl]benzoate

C46H40Cl2F2N2O9 — CID 158637279

IUPAC5-chloro-2-(3-fluorophenoxy)benzoic acid;methyl 4-[(1S)-1-aminoethyl]benzoate;methyl 4-[(1S)-1-[[5-chloro-2-(3-fluorophenoxy)benzoyl]amino]ethyl]benzoate
SMILESCOC(=O)c1ccc([C@H](C)N)cc1.COC(=O)c1ccc([C@H](C)NC(=O)c2cc(Cl)ccc2Oc2cccc(F)c2)cc1.O=C(O)c1cc(Cl)ccc1Oc1cccc(F)c1
InChIInChI=1S/C23H19ClFNO4.C13H8ClFO3.C10H13NO2/c1-14(15-6-8-16(9-7-15)23(28)29-2)26-22(27)20-12-17(24)10-11-21(20)30-19-5-3-4-18(25)13-19;14-8-4-5-12(11(6-8)13(16)17)18-10-3-1-2-9(15)7-10;1-7(11)8-3-5-9(6-4-8)10(12)13-2/h3-14H,1-2H3,(H,26,27);1-7H,(H,16,17);3-7H,11H2,1-2H3/t14-;;7-/m0.0/s1
InChIKeyHZXTXJVOFKKYGY-JOCDTGDKSA-N
MW873.73 g/mol
LogP11.01
Rot. Bonds11

About 5-chloro-2-(3-fluorophenoxy)benzoic acid;methyl 4-[(1S)-1-aminoethyl]benzoate;methyl 4-[(1S)-1-[[5-chloro-2-(3-fluorophenoxy)benzoyl]amino]ethyl]benzoate

5-chloro-2-(3-fluorophenoxy)benzoic acid;methyl 4-[(1S)-1-aminoethyl]benzoate;methyl 4-[(1S)-1-[[5-chloro-2-(3-fluorophenoxy)benzoyl]amino]ethyl]benzoate (PubChem CID 158637279) has the molecular formula C46H40Cl2F2N2O9 and a molecular weight of 873.73 g/mol. Its IUPAC name is 5-chloro-2-(3-fluorophenoxy)benzoic acid;methyl 4-[(1S)-1-aminoethyl]benzoate;methyl 4-[(1S)-1-[[5-chloro-2-(3-fluorophenoxy)benzoyl]amino]ethyl]benzoate.

Molecular Properties

Compound Name5-chloro-2-(3-fluorophenoxy)benzoic acid;methyl 4-[(1S)-1-aminoethyl]benzoate;methyl 4-[(1S)-1-[[5-chloro-2-(3-fluorophenoxy)benzoyl]amino]ethyl]benzoate
PubChem CID158637279
Molecular FormulaC46H40Cl2F2N2O9
Molecular Weight873.73 g/mol
Exact Mass872.21
IUPAC Name5-chloro-2-(3-fluorophenoxy)benzoic acid;methyl 4-[(1S)-1-aminoethyl]benzoate;methyl 4-[(1S)-1-[[5-chloro-2-(3-fluorophenoxy)benzoyl]amino]ethyl]benzoate
SMILESCOC(=O)c1ccc([C@H](C)N)cc1.COC(=O)c1ccc([C@H](C)NC(=O)c2cc(Cl)ccc2Oc2cccc(F)c2)cc1.O=C(O)c1cc(Cl)ccc1Oc1cccc(F)c1
InChIInChI=1S/C23H19ClFNO4.C13H8ClFO3.C10H13NO2/c1-14(15-6-8-16(9-7-15)23(28)29-2)26-22(27)20-12-17(24)10-11-21(20)30-19-5-3-4-18(25)13-19;14-8-4-5-12(11(6-8)13(16)17)18-10-3-1-2-9(15)7-10;1-7(11)8-3-5-9(6-4-8)10(12)13-2/h3-14H,1-2H3,(H,26,27);1-7H,(H,16,17);3-7H,11H2,1-2H3/t14-;;7-/m0.0/s1
InChIKeyHZXTXJVOFKKYGY-JOCDTGDKSA-N
XLogP11.01
TPSA163.48 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500873.73
LogP ≤ 511.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 5-chloro-2-(3-fluorophenoxy)benzoic acid;methyl 4-[(1S)-1-aminoethyl]benzoate;methyl 4-[(1S)-1-[[5-chloro-2-(3-fluorophenoxy)benzoyl]amino]ethyl]benzoate 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-[1-[[5-chloro-2-(3-fluorophenoxy)benzoyl]amino]ethyl]benzoic acid
CID 73016543
methyl 4-[(1S)-1-[[5-chloro-2-[(5-fluoro-2-pyridinyl)oxy]benzoyl]amino]ethyl]benzoate
CID 69415880
4-[(1S)-1-[[5-chloro-2-(2,3-difluorophenoxy)benzoyl]amino]ethyl]benzoic acid
CID 11510286
methyl 4-[(1S)-1-[[5-chloro-2-(3-chlorophenoxy)pyridine-3-carbonyl]amino]ethyl]benzoate
CID 69419054
methyl 4-[(1S)-1-[[5-ethyl-2-(3-methoxyphenoxy)benzoyl]amino]ethyl]benzoate
CID 70332630
methyl 4-[(1S)-1-[[5-chloro-2-[(2,3-difluorophenoxy)methyl]benzoyl]amino]ethyl]benzoate
CID 68863815
methyl 4-[(1S)-1-[(5-chloro-2-phenoxypyridine-3-carbonyl)amino]ethyl]benzoate
CID 69417840
5-chloro-N-[(1S)-1-[4-[(3-chlorophenyl)sulfonylcarbamoyl]phenyl]ethyl]-2-(3-fluorophenoxy)pyridine-3-carboxamide;4-[(1S)-1-[[5-chloro-2-(3-fluorophenoxy)pyridine-3-carbonyl]amino]ethyl]benzoic acid
CID 159540861
N-[1-(4-aminophenyl)ethyl]-5-chloro-2-methoxybenzamide
CID 43297510
4-[1-[[5-chloro-2-[(2,6-difluorophenoxy)methyl]benzoyl]amino]ethyl]benzoic acid
CID 69346846
5-chloro-2-fluoro-N-[(1R)-1-(4-fluorophenyl)ethyl]benzamide
CID 92538270
4-[[[5-chloro-2-(4-fluorophenoxy)benzoyl]amino]methyl]benzoic acid;methyl 4-[[[5-chloro-2-(4-fluorophenoxy)benzoyl]amino]methyl]benzoate
CID 162055040

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(3-fluorophenoxy)benzoic acid;methyl 4-[(1S)-1-aminoethyl]benzoate;methyl 4-[(1S)-1-[[5-chloro-2-(3-fluorophenoxy)benzoyl]amino]ethyl]benzoate?
The IUPAC name of 5-chloro-2-(3-fluorophenoxy)benzoic acid;methyl 4-[(1S)-1-aminoethyl]benzoate;methyl 4-[(1S)-1-[[5-chloro-2-(3-fluorophenoxy)benzoyl]amino]ethyl]benzoate (CID 158637279) is 5-chloro-2-(3-fluorophenoxy)benzoic acid;methyl 4-[(1S)-1-aminoethyl]benzoate;methyl 4-[(1S)-1-[[5-chloro-2-(3-fluorophenoxy)benzoyl]amino]ethyl]benzoate.
What is the SMILES notation for 5-chloro-2-(3-fluorophenoxy)benzoic acid;methyl 4-[(1S)-1-aminoethyl]benzoate;methyl 4-[(1S)-1-[[5-chloro-2-(3-fluorophenoxy)benzoyl]amino]ethyl]benzoate?
The canonical SMILES for 5-chloro-2-(3-fluorophenoxy)benzoic acid;methyl 4-[(1S)-1-aminoethyl]benzoate;methyl 4-[(1S)-1-[[5-chloro-2-(3-fluorophenoxy)benzoyl]amino]ethyl]benzoate is COC(=O)c1ccc([C@H](C)N)cc1.COC(=O)c1ccc([C@H](C)NC(=O)c2cc(Cl)ccc2Oc2cccc(F)c2)cc1.O=C(O)c1cc(Cl)ccc1Oc1cccc(F)c1.
What is the InChIKey of 5-chloro-2-(3-fluorophenoxy)benzoic acid;methyl 4-[(1S)-1-aminoethyl]benzoate;methyl 4-[(1S)-1-[[5-chloro-2-(3-fluorophenoxy)benzoyl]amino]ethyl]benzoate?
The InChIKey is HZXTXJVOFKKYGY-JOCDTGDKSA-N. The full InChI is InChI=1S/C23H19ClFNO4.C13H8ClFO3.C10H13NO2/c1-14(15-6-8-16(9-7-15)23(28)29-2)26-22(27)20-12-17(24)10-11-21(20)30-19-5-3-4-18(25)13-19;14-8-4-5-12(11(6-8)13(16)17)18-10-3-1-2-9(15)7-10;1-7(11)8-3-5-9(6-4-8)10(12)13-2/h3-14H,1-2H3,(H,26,27);1-7H,(H,16,17);3-7H,11H2,1-2H3/t14-;;7-/m0.0/s1.
What are the key properties of 5-chloro-2-(3-fluorophenoxy)benzoic acid;methyl 4-[(1S)-1-aminoethyl]benzoate;methyl 4-[(1S)-1-[[5-chloro-2-(3-fluorophenoxy)benzoyl]amino]ethyl]benzoate?
5-chloro-2-(3-fluorophenoxy)benzoic acid;methyl 4-[(1S)-1-aminoethyl]benzoate;methyl 4-[(1S)-1-[[5-chloro-2-(3-fluorophenoxy)benzoyl]amino]ethyl]benzoate has a molecular weight of 873.73 g/mol, XLogP of 11.01, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(3-fluorophenoxy)benzoic acid;methyl 4-[(1S)-1-aminoethyl]benzoate;methyl 4-[(1S)-1-[[5-chloro-2-(3-fluorophenoxy)benzoyl]amino]ethyl]benzoate is sourced from PubChem (CID 158637279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).