4-[[[2-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]methyl]benzoic acid

C24H23ClFNO4 — CID 66531122

IUPAC4-[[[2-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]methyl]benzoic acid
SMILESCCOc1cc(CNCc2ccc(C(=O)O)cc2)c(Cl)cc1OCc1ccc(F)cc1
InChIInChI=1S/C24H23ClFNO4/c1-2-30-22-11-19(14-27-13-16-3-7-18(8-4-16)24(28)29)21(25)12-23(22)31-15-17-5-9-20(26)10-6-17/h3-12,27H,2,13-15H2,1H3,(H,28,29)
InChIKeyXPWHYDGVAAVPQS-UHFFFAOYSA-N
MW443.90 g/mol
LogP5.44
Rot. Bonds10

About 4-[[[2-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]methyl]benzoic acid

4-[[[2-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]methyl]benzoic acid (PubChem CID 66531122) has the molecular formula C24H23ClFNO4 and a molecular weight of 443.90 g/mol. Its IUPAC name is 4-[[[2-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[2-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]methyl]benzoic acid
PubChem CID66531122
Molecular FormulaC24H23ClFNO4
Molecular Weight443.90 g/mol
Exact Mass443.13
IUPAC Name4-[[[2-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]methyl]benzoic acid
SMILESCCOc1cc(CNCc2ccc(C(=O)O)cc2)c(Cl)cc1OCc1ccc(F)cc1
InChIInChI=1S/C24H23ClFNO4/c1-2-30-22-11-19(14-27-13-16-3-7-18(8-4-16)24(28)29)21(25)12-23(22)31-15-17-5-9-20(26)10-6-17/h3-12,27H,2,13-15H2,1H3,(H,28,29)
InChIKeyXPWHYDGVAAVPQS-UHFFFAOYSA-N
XLogP5.44
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.90
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[[2-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]methyl]benzoic acid with MolForge

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Related Compounds

4-[[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]methyl]benzoic acid
CID 66532572
4-[[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]methyl]benzoic acid;hydrochloride
CID 17295331
1-[[2-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]propan-2-ol
CID 66531113
2-[2-[[2-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]ethylamino]ethanol
CID 66537571
4-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]benzoic acid
CID 66542477
4-[[[2-[(4-fluorophenyl)methoxy]phenyl]methylamino]methyl]benzoic acid;hydrochloride
CID 17294879
4-[[(2-bromo-4,5-diethoxyphenyl)methylamino]methyl]benzoic acid
CID 66533958
N-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]-4-fluoroaniline
CID 66542323
3-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methylbenzoic acid
CID 66542403
N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-1-(4-fluorophenyl)methanamine
CID 4718394
4-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-methylbenzoic acid
CID 66540522
N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-(4-fluorophenyl)methanamine
CID 66532679

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]methyl]benzoic acid?
The IUPAC name of 4-[[[2-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]methyl]benzoic acid (CID 66531122) is 4-[[[2-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[2-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[[2-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]methyl]benzoic acid is CCOc1cc(CNCc2ccc(C(=O)O)cc2)c(Cl)cc1OCc1ccc(F)cc1.
What is the InChIKey of 4-[[[2-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]methyl]benzoic acid?
The InChIKey is XPWHYDGVAAVPQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClFNO4/c1-2-30-22-11-19(14-27-13-16-3-7-18(8-4-16)24(28)29)21(25)12-23(22)31-15-17-5-9-20(26)10-6-17/h3-12,27H,2,13-15H2,1H3,(H,28,29).
What are the key properties of 4-[[[2-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]methyl]benzoic acid?
4-[[[2-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]methyl]benzoic acid has a molecular weight of 443.90 g/mol, XLogP of 5.44, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]methyl]benzoic acid is sourced from PubChem (CID 66531122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).