4-[[2-[(2-chloro-4-fluorophenyl)methyl]morpholin-4-yl]methyl]-5-cyclopropyl-2-fluorobenzoic acid;hydrochloride

C22H23Cl2F2NO3 — CID 118111239

IUPAC4-[[2-[(2-chloro-4-fluorophenyl)methyl]morpholin-4-yl]methyl]-5-cyclopropyl-2-fluorobenzoic acid;hydrochloride
SMILESCl.O=C(O)c1cc(C2CC2)c(CN2CCOC(Cc3ccc(F)cc3Cl)C2)cc1F
InChIInChI=1S/C22H22ClF2NO3.ClH/c23-20-9-16(24)4-3-14(20)7-17-12-26(5-6-29-17)11-15-8-21(25)19(22(27)28)10-18(15)13-1-2-13;/h3-4,8-10,13,17H,1-2,5-7,11-12H2,(H,27,28);1H
InChIKeyILHCPPCDUNRLIF-UHFFFAOYSA-N
MW458.33 g/mol
LogP5.06
Rot. Bonds6

About 4-[[2-[(2-chloro-4-fluorophenyl)methyl]morpholin-4-yl]methyl]-5-cyclopropyl-2-fluorobenzoic acid;hydrochloride

4-[[2-[(2-chloro-4-fluorophenyl)methyl]morpholin-4-yl]methyl]-5-cyclopropyl-2-fluorobenzoic acid;hydrochloride (PubChem CID 118111239) has the molecular formula C22H23Cl2F2NO3 and a molecular weight of 458.33 g/mol. Its IUPAC name is 4-[[2-[(2-chloro-4-fluorophenyl)methyl]morpholin-4-yl]methyl]-5-cyclopropyl-2-fluorobenzoic acid;hydrochloride.

Molecular Properties

Compound Name4-[[2-[(2-chloro-4-fluorophenyl)methyl]morpholin-4-yl]methyl]-5-cyclopropyl-2-fluorobenzoic acid;hydrochloride
PubChem CID118111239
Molecular FormulaC22H23Cl2F2NO3
Molecular Weight458.33 g/mol
Exact Mass457.10
IUPAC Name4-[[2-[(2-chloro-4-fluorophenyl)methyl]morpholin-4-yl]methyl]-5-cyclopropyl-2-fluorobenzoic acid;hydrochloride
SMILESCl.O=C(O)c1cc(C2CC2)c(CN2CCOC(Cc3ccc(F)cc3Cl)C2)cc1F
InChIInChI=1S/C22H22ClF2NO3.ClH/c23-20-9-16(24)4-3-14(20)7-17-12-26(5-6-29-17)11-15-8-21(25)19(22(27)28)10-18(15)13-1-2-13;/h3-4,8-10,13,17H,1-2,5-7,11-12H2,(H,27,28);1H
InChIKeyILHCPPCDUNRLIF-UHFFFAOYSA-N
XLogP5.06
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.33
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[[2-[(2-chloro-4-fluorophenyl)methyl]morpholin-4-yl]methyl]-5-cyclopropyl-2-fluorobenzoic acid;hydrochloride with MolForge

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Related Compounds

4-[[(2R)-2-[(2-chloro-4-fluorophenyl)methyl]morpholin-4-yl]methyl]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide;2,2,2-trifluoroacetic acid
CID 118110538
4-[(2-chloro-4-fluorophenyl)methyl]-2-(chloromethyl)morpholine
CID 81214267
1-[(2-chloro-4-fluorophenyl)methyl]piperidine;5-cyclopropyl-2-fluoro-4-hydroxybenzoic acid
CID 145194200
2-(bromomethyl)-4-[(2-chloro-4-fluorophenyl)methyl]morpholine
CID 81213276
5-cyclopropyl-4-[[2-[(3,5-dichlorophenyl)methyl]morpholin-4-yl]methyl]-2-fluoro-N'-hydroxy-N'-methylsulfanylbenzohydrazide
CID 144850240
5-fluoro-2-[(2-methylmorpholin-4-yl)methyl]benzoic acid
CID 55170973
3-[2-[(2-ethylmorpholin-4-yl)methyl]-5-fluorophenyl]prop-2-enoic acid
CID 76908648
5-[[(2S)-2-[(2-chlorophenyl)methyl]morpholin-4-yl]methyl]-2-hydroxybenzoic acid
CID 95553756
4-[(2-chloro-4-fluorophenyl)methyl]-2-(morpholin-4-ylmethyl)-1,4-oxazepane
CID 74241217
4-[(3R,6S)-1-[(2-chloro-4-fluorophenyl)methyl]-6-methylpiperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzoic acid
CID 118120532
[4-[(2-chloro-5-fluoro-4-methylphenyl)methyl]morpholin-2-yl]methanol
CID 117045082
2-[4-[(2-chloro-4-methylphenyl)methyl]morpholin-2-yl]acetic acid
CID 106865290

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(2-chloro-4-fluorophenyl)methyl]morpholin-4-yl]methyl]-5-cyclopropyl-2-fluorobenzoic acid;hydrochloride?
The IUPAC name of 4-[[2-[(2-chloro-4-fluorophenyl)methyl]morpholin-4-yl]methyl]-5-cyclopropyl-2-fluorobenzoic acid;hydrochloride (CID 118111239) is 4-[[2-[(2-chloro-4-fluorophenyl)methyl]morpholin-4-yl]methyl]-5-cyclopropyl-2-fluorobenzoic acid;hydrochloride.
What is the SMILES notation for 4-[[2-[(2-chloro-4-fluorophenyl)methyl]morpholin-4-yl]methyl]-5-cyclopropyl-2-fluorobenzoic acid;hydrochloride?
The canonical SMILES for 4-[[2-[(2-chloro-4-fluorophenyl)methyl]morpholin-4-yl]methyl]-5-cyclopropyl-2-fluorobenzoic acid;hydrochloride is Cl.O=C(O)c1cc(C2CC2)c(CN2CCOC(Cc3ccc(F)cc3Cl)C2)cc1F.
What is the InChIKey of 4-[[2-[(2-chloro-4-fluorophenyl)methyl]morpholin-4-yl]methyl]-5-cyclopropyl-2-fluorobenzoic acid;hydrochloride?
The InChIKey is ILHCPPCDUNRLIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF2NO3.ClH/c23-20-9-16(24)4-3-14(20)7-17-12-26(5-6-29-17)11-15-8-21(25)19(22(27)28)10-18(15)13-1-2-13;/h3-4,8-10,13,17H,1-2,5-7,11-12H2,(H,27,28);1H.
What are the key properties of 4-[[2-[(2-chloro-4-fluorophenyl)methyl]morpholin-4-yl]methyl]-5-cyclopropyl-2-fluorobenzoic acid;hydrochloride?
4-[[2-[(2-chloro-4-fluorophenyl)methyl]morpholin-4-yl]methyl]-5-cyclopropyl-2-fluorobenzoic acid;hydrochloride has a molecular weight of 458.33 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(2-chloro-4-fluorophenyl)methyl]morpholin-4-yl]methyl]-5-cyclopropyl-2-fluorobenzoic acid;hydrochloride is sourced from PubChem (CID 118111239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).