3-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-4-methoxybenzoic acid

C23H20BrCl2NO5 — CID 17058778

IUPAC3-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1NCc1cc(Br)c(OCc2ccc(Cl)c(Cl)c2)c(OC)c1
InChIInChI=1S/C23H20BrCl2NO5/c1-30-20-6-4-15(23(28)29)10-19(20)27-11-14-7-16(24)22(21(9-14)31-2)32-12-13-3-5-17(25)18(26)8-13/h3-10,27H,11-12H2,1-2H3,(H,28,29)
InChIKeyKDXBXSDQQNBMAD-UHFFFAOYSA-N
MW541.23 g/mol
LogP6.66
Rot. Bonds9

About 3-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-4-methoxybenzoic acid

3-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-4-methoxybenzoic acid (PubChem CID 17058778) has the molecular formula C23H20BrCl2NO5 and a molecular weight of 541.23 g/mol. Its IUPAC name is 3-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-4-methoxybenzoic acid.

Molecular Properties

Compound Name3-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-4-methoxybenzoic acid
PubChem CID17058778
Molecular FormulaC23H20BrCl2NO5
Molecular Weight541.23 g/mol
Exact Mass538.99
IUPAC Name3-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1NCc1cc(Br)c(OCc2ccc(Cl)c(Cl)c2)c(OC)c1
InChIInChI=1S/C23H20BrCl2NO5/c1-30-20-6-4-15(23(28)29)10-19(20)27-11-14-7-16(24)22(21(9-14)31-2)32-12-13-3-5-17(25)18(26)8-13/h3-10,27H,11-12H2,1-2H3,(H,28,29)
InChIKeyKDXBXSDQQNBMAD-UHFFFAOYSA-N
XLogP6.66
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.23
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-4-methoxybenzoic acid with MolForge

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Related Compounds

4-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-methylbenzoic acid
CID 17058449
4-[[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]methyl]benzoic acid;hydrochloride
CID 17056900
3-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-4-methoxybenzoic acid
CID 66543128
N-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-methylpropan-2-amine
CID 17056821
3-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-4-methylbenzoic acid
CID 17059406
2-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-2-methylpropan-1-ol
CID 17056835
3-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]-4-methoxybenzoic acid
CID 17059633
3-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methoxybenzoic acid
CID 17059432
1-bromo-5-(bromomethyl)-2-[(3,4-dichlorophenyl)methoxy]-3-methoxybenzene
CID 43622800
3-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]-4-methylbenzoic acid
CID 17059635
3-[[6-bromo-2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-4-methoxybenzoic acid
CID 66544417
5-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-2-chlorobenzoic acid
CID 17058510

Frequently Asked Questions

What is the IUPAC name of 3-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-4-methoxybenzoic acid?
The IUPAC name of 3-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-4-methoxybenzoic acid (CID 17058778) is 3-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-4-methoxybenzoic acid.
What is the SMILES notation for 3-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-4-methoxybenzoic acid?
The canonical SMILES for 3-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-4-methoxybenzoic acid is COc1ccc(C(=O)O)cc1NCc1cc(Br)c(OCc2ccc(Cl)c(Cl)c2)c(OC)c1.
What is the InChIKey of 3-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-4-methoxybenzoic acid?
The InChIKey is KDXBXSDQQNBMAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrCl2NO5/c1-30-20-6-4-15(23(28)29)10-19(20)27-11-14-7-16(24)22(21(9-14)31-2)32-12-13-3-5-17(25)18(26)8-13/h3-10,27H,11-12H2,1-2H3,(H,28,29).
What are the key properties of 3-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-4-methoxybenzoic acid?
3-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-4-methoxybenzoic acid has a molecular weight of 541.23 g/mol, XLogP of 6.66, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-4-methoxybenzoic acid is sourced from PubChem (CID 17058778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).