3-[[2-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]-4-methoxybenzoic acid

C25H26BrNO5 — CID 66541112

IUPAC3-[[2-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]-4-methoxybenzoic acid
SMILESCCOc1cc(CNc2cc(C(=O)O)ccc2OC)c(Br)cc1OCc1cccc(C)c1
InChIInChI=1S/C25H26BrNO5/c1-4-31-23-12-19(14-27-21-11-18(25(28)29)8-9-22(21)30-3)20(26)13-24(23)32-15-17-7-5-6-16(2)10-17/h5-13,27H,4,14-15H2,1-3H3,(H,28,29)
InChIKeyNOKYPZARVCITFO-UHFFFAOYSA-N
MW500.39 g/mol
LogP6.05
Rot. Bonds10

About 3-[[2-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]-4-methoxybenzoic acid

3-[[2-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]-4-methoxybenzoic acid (PubChem CID 66541112) has the molecular formula C25H26BrNO5 and a molecular weight of 500.39 g/mol. Its IUPAC name is 3-[[2-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]-4-methoxybenzoic acid.

Molecular Properties

Compound Name3-[[2-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]-4-methoxybenzoic acid
PubChem CID66541112
Molecular FormulaC25H26BrNO5
Molecular Weight500.39 g/mol
Exact Mass499.10
IUPAC Name3-[[2-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]-4-methoxybenzoic acid
SMILESCCOc1cc(CNc2cc(C(=O)O)ccc2OC)c(Br)cc1OCc1cccc(C)c1
InChIInChI=1S/C25H26BrNO5/c1-4-31-23-12-19(14-27-21-11-18(25(28)29)8-9-22(21)30-3)20(26)13-24(23)32-15-17-7-5-6-16(2)10-17/h5-13,27H,4,14-15H2,1-3H3,(H,28,29)
InChIKeyNOKYPZARVCITFO-UHFFFAOYSA-N
XLogP6.05
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.39
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[[2-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]-4-methoxybenzoic acid with MolForge

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Related Compounds

3-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylamino]-4-methylbenzoic acid
CID 66542047
3-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-4-methoxybenzoic acid
CID 66543128
4-methoxy-3-[[3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylamino]benzoic acid
CID 17058758
3-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-chlorobenzoic acid
CID 66542134
3-[(6-bromo-3-methoxy-2-phenylmethoxyphenyl)methylamino]-4-methoxybenzoic acid
CID 66543152
3-[(3-ethoxy-4-phenylmethoxyphenyl)methylamino]-4-methylbenzoic acid
CID 17059209
N-[[2-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]cyclooctanamine
CID 66533442
3-methyl-4-[(3-methylphenyl)methoxy]benzoic acid
CID 82051650
3-[(2-hydroxy-5-methylphenyl)methylamino]-4-methoxybenzoic acid
CID 63743460
N-[[2-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]cyclopropanamine
CID 66534972
N-[[2-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]hexan-1-amine
CID 66535078
N-[[2-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-1-phenylethanamine
CID 66535024

Frequently Asked Questions

What is the IUPAC name of 3-[[2-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]-4-methoxybenzoic acid?
The IUPAC name of 3-[[2-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]-4-methoxybenzoic acid (CID 66541112) is 3-[[2-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]-4-methoxybenzoic acid.
What is the SMILES notation for 3-[[2-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]-4-methoxybenzoic acid?
The canonical SMILES for 3-[[2-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]-4-methoxybenzoic acid is CCOc1cc(CNc2cc(C(=O)O)ccc2OC)c(Br)cc1OCc1cccc(C)c1.
What is the InChIKey of 3-[[2-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]-4-methoxybenzoic acid?
The InChIKey is NOKYPZARVCITFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BrNO5/c1-4-31-23-12-19(14-27-21-11-18(25(28)29)8-9-22(21)30-3)20(26)13-24(23)32-15-17-7-5-6-16(2)10-17/h5-13,27H,4,14-15H2,1-3H3,(H,28,29).
What are the key properties of 3-[[2-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]-4-methoxybenzoic acid?
3-[[2-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]-4-methoxybenzoic acid has a molecular weight of 500.39 g/mol, XLogP of 6.05, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]-4-methoxybenzoic acid is sourced from PubChem (CID 66541112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).