4-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]benzoic acid

C23H20Cl2FNO4 — CID 66540688

IUPAC4-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]benzoic acid
SMILESCCOc1cc(CNc2ccc(C(=O)O)cc2)c(Cl)cc1OCc1c(F)cccc1Cl
InChIInChI=1S/C23H20Cl2FNO4/c1-2-30-21-10-15(12-27-16-8-6-14(7-9-16)23(28)29)19(25)11-22(21)31-13-17-18(24)4-3-5-20(17)26/h3-11,27H,2,12-13H2,1H3,(H,28,29)
InChIKeyPQZRZJDFYABLRL-UHFFFAOYSA-N
MW464.32 g/mol
LogP6.42
Rot. Bonds9

About 4-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]benzoic acid

4-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]benzoic acid (PubChem CID 66540688) has the molecular formula C23H20Cl2FNO4 and a molecular weight of 464.32 g/mol. Its IUPAC name is 4-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]benzoic acid.

Molecular Properties

Compound Name4-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]benzoic acid
PubChem CID66540688
Molecular FormulaC23H20Cl2FNO4
Molecular Weight464.32 g/mol
Exact Mass463.08
IUPAC Name4-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]benzoic acid
SMILESCCOc1cc(CNc2ccc(C(=O)O)cc2)c(Cl)cc1OCc1c(F)cccc1Cl
InChIInChI=1S/C23H20Cl2FNO4/c1-2-30-21-10-15(12-27-16-8-6-14(7-9-16)23(28)29)19(25)11-22(21)31-13-17-18(24)4-3-5-20(17)26/h3-11,27H,2,12-13H2,1H3,(H,28,29)
InChIKeyPQZRZJDFYABLRL-UHFFFAOYSA-N
XLogP6.42
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.32
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-N-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]aniline
CID 66540824
4-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]benzoic acid
CID 66542477
N-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3,4-dimethylaniline
CID 66540889
4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxybenzoic acid
CID 22685655
N-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-chloroaniline
CID 66541264
4-[[2-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]benzoic acid
CID 66540148
N-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 66540723
2,4-dichloro-N-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]aniline
CID 66540623
2,6-dichloro-4-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]phenol
CID 66540222
4-chloro-N-[[2-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]aniline
CID 66542531
3-[[2-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]-4-methylbenzoic acid
CID 66542534
ethyl 4-[(2-chloro-4,5-diethoxyphenyl)methylamino]benzoate
CID 66542035

Frequently Asked Questions

What is the IUPAC name of 4-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]benzoic acid?
The IUPAC name of 4-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]benzoic acid (CID 66540688) is 4-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]benzoic acid.
What is the SMILES notation for 4-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]benzoic acid?
The canonical SMILES for 4-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]benzoic acid is CCOc1cc(CNc2ccc(C(=O)O)cc2)c(Cl)cc1OCc1c(F)cccc1Cl.
What is the InChIKey of 4-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]benzoic acid?
The InChIKey is PQZRZJDFYABLRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2FNO4/c1-2-30-21-10-15(12-27-16-8-6-14(7-9-16)23(28)29)19(25)11-22(21)31-13-17-18(24)4-3-5-20(17)26/h3-11,27H,2,12-13H2,1H3,(H,28,29).
What are the key properties of 4-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]benzoic acid?
4-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]benzoic acid has a molecular weight of 464.32 g/mol, XLogP of 6.42, 9 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-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]benzoic acid is sourced from PubChem (CID 66540688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).