4-[[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]methyl]benzoic acid

C23H21ClFNO4 — CID 4719760

IUPAC4-[[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]methyl]benzoic acid
SMILESCOc1cc(CNCc2ccc(C(=O)O)cc2)ccc1OCc1c(F)cccc1Cl
InChIInChI=1S/C23H21ClFNO4/c1-29-22-11-16(13-26-12-15-5-8-17(9-6-15)23(27)28)7-10-21(22)30-14-18-19(24)3-2-4-20(18)25/h2-11,26H,12-14H2,1H3,(H,27,28)
InChIKeyBETNLEIQOWGRNE-UHFFFAOYSA-N
MW429.88 g/mol
LogP5.05
Rot. Bonds9

About 4-[[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]methyl]benzoic acid

4-[[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]methyl]benzoic acid (PubChem CID 4719760) has the molecular formula C23H21ClFNO4 and a molecular weight of 429.88 g/mol. Its IUPAC name is 4-[[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]methyl]benzoic acid
PubChem CID4719760
Molecular FormulaC23H21ClFNO4
Molecular Weight429.88 g/mol
Exact Mass429.11
IUPAC Name4-[[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]methyl]benzoic acid
SMILESCOc1cc(CNCc2ccc(C(=O)O)cc2)ccc1OCc1c(F)cccc1Cl
InChIInChI=1S/C23H21ClFNO4/c1-29-22-11-16(13-26-12-15-5-8-17(9-6-15)23(27)28)7-10-21(22)30-14-18-19(24)3-2-4-20(18)25/h2-11,26H,12-14H2,1H3,(H,27,28)
InChIKeyBETNLEIQOWGRNE-UHFFFAOYSA-N
XLogP5.05
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.88
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]methyl]benzoic acid with MolForge

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Related Compounds

4-[[[6-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]methyl]benzoic acid
CID 66537037
2-[3-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]propylamino]ethanol
CID 17214251
N-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-methylbutan-1-amine
CID 17210575
4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxybenzoic acid
CID 22685655
N-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-(4-methoxyphenyl)methanamine;hydrochloride
CID 17332696
4-[2-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]ethyl]benzenesulfonamide
CID 4719664
2-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]butan-1-ol
CID 4719354
4-[[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]methyl]benzoic acid;hydrochloride
CID 17294229
N-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]cycloheptanamine;hydrochloride
CID 17294391
3-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]propan-1-amine
CID 170878343
1-chloro-2-[[5-(chloromethyl)-2-methoxyphenoxy]methyl]-3-fluorobenzene
CID 61496156
2-(4-chlorophenyl)-N-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]ethanamine
CID 17208609

Frequently Asked Questions

What is the IUPAC name of 4-[[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]methyl]benzoic acid?
The IUPAC name of 4-[[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]methyl]benzoic acid (CID 4719760) is 4-[[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]methyl]benzoic acid is COc1cc(CNCc2ccc(C(=O)O)cc2)ccc1OCc1c(F)cccc1Cl.
What is the InChIKey of 4-[[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]methyl]benzoic acid?
The InChIKey is BETNLEIQOWGRNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClFNO4/c1-29-22-11-16(13-26-12-15-5-8-17(9-6-15)23(27)28)7-10-21(22)30-14-18-19(24)3-2-4-20(18)25/h2-11,26H,12-14H2,1H3,(H,27,28).
What are the key properties of 4-[[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]methyl]benzoic acid?
4-[[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]methyl]benzoic acid has a molecular weight of 429.88 g/mol, XLogP of 5.05, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]methyl]benzoic acid is sourced from PubChem (CID 4719760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).