4-[[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]methyl]benzoic acid;hydrochloride

C23H22Cl2FNO4 — CID 17056771

IUPAC4-[[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]methyl]benzoic acid;hydrochloride
SMILESCOc1cccc(CNCc2ccc(C(=O)O)cc2)c1OCc1ccc(F)cc1Cl.Cl
InChIInChI=1S/C23H21ClFNO4.ClH/c1-29-21-4-2-3-17(13-26-12-15-5-7-16(8-6-15)23(27)28)22(21)30-14-18-9-10-19(25)11-20(18)24;/h2-11,26H,12-14H2,1H3,(H,27,28);1H
InChIKeyNMYIDYAFEPRJLY-UHFFFAOYSA-N
MW466.34 g/mol
LogP5.48
Rot. Bonds9

About 4-[[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]methyl]benzoic acid;hydrochloride

4-[[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]methyl]benzoic acid;hydrochloride (PubChem CID 17056771) has the molecular formula C23H22Cl2FNO4 and a molecular weight of 466.34 g/mol. Its IUPAC name is 4-[[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]methyl]benzoic acid;hydrochloride.

Molecular Properties

Compound Name4-[[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]methyl]benzoic acid;hydrochloride
PubChem CID17056771
Molecular FormulaC23H22Cl2FNO4
Molecular Weight466.34 g/mol
Exact Mass465.09
IUPAC Name4-[[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]methyl]benzoic acid;hydrochloride
SMILESCOc1cccc(CNCc2ccc(C(=O)O)cc2)c1OCc1ccc(F)cc1Cl.Cl
InChIInChI=1S/C23H21ClFNO4.ClH/c1-29-21-4-2-3-17(13-26-12-15-5-7-16(8-6-15)23(27)28)22(21)30-14-18-9-10-19(25)11-20(18)24;/h2-11,26H,12-14H2,1H3,(H,27,28);1H
InChIKeyNMYIDYAFEPRJLY-UHFFFAOYSA-N
XLogP5.48
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.34
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]methyl]benzoic acid;hydrochloride with MolForge

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Related Compounds

4-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methylbenzoic acid
CID 17058448
N-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]prop-2-en-1-amine;hydrochloride
CID 17056749
(1S)-2-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-1-phenylethanol
CID 29187906
2-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-2-methylpropan-1-ol;hydrochloride
CID 17056706
1-(4-fluorophenyl)-N-[(3-methoxy-2-phenylmethoxyphenyl)methyl]methanamine;hydrochloride
CID 17292639
1-[3-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]propyl]pyrrolidin-2-one
CID 17212265
N-[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-(4-methoxyphenyl)methanamine
CID 4724093
4-[[(3-methoxy-2-propan-2-yloxyphenyl)methylamino]methyl]benzoic acid
CID 120509415
1-benzyl-N-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]piperidin-4-amine;dihydrochloride
CID 17159436
(1S)-N-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-phenylethanamine
CID 29187859
4-[[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]methyl]benzoic acid
CID 66534210
N-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methylphenyl]methyl]ethanamine
CID 115952569

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]methyl]benzoic acid;hydrochloride?
The IUPAC name of 4-[[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]methyl]benzoic acid;hydrochloride (CID 17056771) is 4-[[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]methyl]benzoic acid;hydrochloride.
What is the SMILES notation for 4-[[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]methyl]benzoic acid;hydrochloride?
The canonical SMILES for 4-[[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]methyl]benzoic acid;hydrochloride is COc1cccc(CNCc2ccc(C(=O)O)cc2)c1OCc1ccc(F)cc1Cl.Cl.
What is the InChIKey of 4-[[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]methyl]benzoic acid;hydrochloride?
The InChIKey is NMYIDYAFEPRJLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClFNO4.ClH/c1-29-21-4-2-3-17(13-26-12-15-5-7-16(8-6-15)23(27)28)22(21)30-14-18-9-10-19(25)11-20(18)24;/h2-11,26H,12-14H2,1H3,(H,27,28);1H.
What are the key properties of 4-[[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]methyl]benzoic acid;hydrochloride?
4-[[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]methyl]benzoic acid;hydrochloride has a molecular weight of 466.34 g/mol, XLogP of 5.48, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]methyl]benzoic acid;hydrochloride is sourced from PubChem (CID 17056771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).