4-[[2-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]benzoic acid

C22H19ClFNO4 — CID 66540148

IUPAC4-[[2-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]benzoic acid
SMILESCOc1cc(CNc2ccc(C(=O)O)cc2)c(Cl)cc1OCc1ccccc1F
InChIInChI=1S/C22H19ClFNO4/c1-28-20-10-16(12-25-17-8-6-14(7-9-17)22(26)27)18(23)11-21(20)29-13-15-4-2-3-5-19(15)24/h2-11,25H,12-13H2,1H3,(H,26,27)
InChIKeyYTEBDRNUQSBIDH-UHFFFAOYSA-N
MW415.85 g/mol
LogP5.38
Rot. Bonds8

About 4-[[2-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]benzoic acid

4-[[2-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]benzoic acid (PubChem CID 66540148) has the molecular formula C22H19ClFNO4 and a molecular weight of 415.85 g/mol. Its IUPAC name is 4-[[2-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]benzoic acid.

Molecular Properties

Compound Name4-[[2-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]benzoic acid
PubChem CID66540148
Molecular FormulaC22H19ClFNO4
Molecular Weight415.85 g/mol
Exact Mass415.10
IUPAC Name4-[[2-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]benzoic acid
SMILESCOc1cc(CNc2ccc(C(=O)O)cc2)c(Cl)cc1OCc1ccccc1F
InChIInChI=1S/C22H19ClFNO4/c1-28-20-10-16(12-25-17-8-6-14(7-9-17)22(26)27)18(23)11-21(20)29-13-15-4-2-3-5-19(15)24/h2-11,25H,12-13H2,1H3,(H,26,27)
InChIKeyYTEBDRNUQSBIDH-UHFFFAOYSA-N
XLogP5.38
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.85
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

4-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]benzoic acid
CID 66540688
4-chloro-N-[[2-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]aniline
CID 66542531
2-[[2-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]propanoic acid
CID 66529359
4-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]benzoic acid
CID 66542477
3-[[2-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]-4-methylbenzoic acid
CID 66542534
3-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-4-methoxybenzoic acid
CID 66540182
2-chloro-4-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]benzoic acid
CID 66540453
3-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-4-methylbenzoic acid
CID 66540433
N-[4-[(2-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]phenyl]-2-methylpropanamide
CID 66539785
N-[[2-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]propan-2-amine
CID 66529430
N-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-fluoroaniline
CID 66540256
3-[[2-[(2-fluorophenyl)methoxy]phenyl]methylamino]-4-methoxybenzoic acid
CID 17059187

Frequently Asked Questions

What is the IUPAC name of 4-[[2-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]benzoic acid?
The IUPAC name of 4-[[2-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]benzoic acid (CID 66540148) is 4-[[2-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]benzoic acid.
What is the SMILES notation for 4-[[2-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]benzoic acid?
The canonical SMILES for 4-[[2-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]benzoic acid is COc1cc(CNc2ccc(C(=O)O)cc2)c(Cl)cc1OCc1ccccc1F.
What is the InChIKey of 4-[[2-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]benzoic acid?
The InChIKey is YTEBDRNUQSBIDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClFNO4/c1-28-20-10-16(12-25-17-8-6-14(7-9-17)22(26)27)18(23)11-21(20)29-13-15-4-2-3-5-19(15)24/h2-11,25H,12-13H2,1H3,(H,26,27).
What are the key properties of 4-[[2-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]benzoic acid?
4-[[2-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]benzoic acid has a molecular weight of 415.85 g/mol, XLogP of 5.38, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]benzoic acid is sourced from PubChem (CID 66540148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).