ethyl 4-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]benzoate

C25H26BrNO4 — CID 66544714

IUPACethyl 4-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]benzoate
SMILESCCOC(=O)c1ccc(NCc2cc(OC)c(OCc3ccc(C)cc3)cc2Br)cc1
InChIInChI=1S/C25H26BrNO4/c1-4-30-25(28)19-9-11-21(12-10-19)27-15-20-13-23(29-3)24(14-22(20)26)31-16-18-7-5-17(2)6-8-18/h5-14,27H,4,15-16H2,1-3H3
InChIKeyHJDBTCHXCIOHOU-UHFFFAOYSA-N
MW484.39 g/mol
LogP6.13
Rot. Bonds9

About ethyl 4-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]benzoate

ethyl 4-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]benzoate (PubChem CID 66544714) has the molecular formula C25H26BrNO4 and a molecular weight of 484.39 g/mol. Its IUPAC name is ethyl 4-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]benzoate
PubChem CID66544714
Molecular FormulaC25H26BrNO4
Molecular Weight484.39 g/mol
Exact Mass483.10
IUPAC Nameethyl 4-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]benzoate
SMILESCCOC(=O)c1ccc(NCc2cc(OC)c(OCc3ccc(C)cc3)cc2Br)cc1
InChIInChI=1S/C25H26BrNO4/c1-4-30-25(28)19-9-11-21(12-10-19)27-15-20-13-23(29-3)24(14-22(20)26)31-16-18-7-5-17(2)6-8-18/h5-14,27H,4,15-16H2,1-3H3
InChIKeyHJDBTCHXCIOHOU-UHFFFAOYSA-N
XLogP6.13
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.39
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-4-chloroaniline
CID 66544478
4-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-2-chlorobenzoic acid
CID 66544482
N-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1,3-benzodioxol-5-amine
CID 66544872
N-[[2-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-4-methylaniline
CID 66540113
4-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylamino]phenol
CID 66541244
N-[4-[[2-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]phenyl]-2-methylpropanamide
CID 66544865
N-[4-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]phenyl]acetamide
CID 66542049
ethyl 4-[(2-methoxyphenyl)methylamino]benzoate
CID 2238269
ethyl 4-[(2-chloro-4,5-diethoxyphenyl)methylamino]benzoate
CID 66542035
N-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]prop-2-en-1-amine
CID 66534484
N-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2,5-dichloroaniline
CID 66544716
5-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylamino]-2-chlorobenzoic acid
CID 66544697

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]benzoate?
The IUPAC name of ethyl 4-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]benzoate (CID 66544714) is ethyl 4-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]benzoate.
What is the SMILES notation for ethyl 4-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]benzoate?
The canonical SMILES for ethyl 4-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]benzoate is CCOC(=O)c1ccc(NCc2cc(OC)c(OCc3ccc(C)cc3)cc2Br)cc1.
What is the InChIKey of ethyl 4-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]benzoate?
The InChIKey is HJDBTCHXCIOHOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BrNO4/c1-4-30-25(28)19-9-11-21(12-10-19)27-15-20-13-23(29-3)24(14-22(20)26)31-16-18-7-5-17(2)6-8-18/h5-14,27H,4,15-16H2,1-3H3.
What are the key properties of ethyl 4-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]benzoate?
ethyl 4-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]benzoate has a molecular weight of 484.39 g/mol, XLogP of 6.13, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]benzoate is sourced from PubChem (CID 66544714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).