N-(2-acetyl-4,5-dimethoxyphenyl)-3-[(2-bromophenoxy)methyl]-4-methoxybenzamide

C25H24BrNO6 — CID 997491

IUPACN-(2-acetyl-4,5-dimethoxyphenyl)-3-[(2-bromophenoxy)methyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2cc(OC)c(OC)cc2C(C)=O)cc1COc1ccccc1Br
InChIInChI=1S/C25H24BrNO6/c1-15(28)18-12-23(31-3)24(32-4)13-20(18)27-25(29)16-9-10-21(30-2)17(11-16)14-33-22-8-6-5-7-19(22)26/h5-13H,14H2,1-4H3,(H,27,29)
InChIKeySOQZWRDWBZBJOH-UHFFFAOYSA-N
MW514.37 g/mol
LogP5.51
Rot. Bonds9

About N-(2-acetyl-4,5-dimethoxyphenyl)-3-[(2-bromophenoxy)methyl]-4-methoxybenzamide

N-(2-acetyl-4,5-dimethoxyphenyl)-3-[(2-bromophenoxy)methyl]-4-methoxybenzamide (PubChem CID 997491) has the molecular formula C25H24BrNO6 and a molecular weight of 514.37 g/mol. Its IUPAC name is N-(2-acetyl-4,5-dimethoxyphenyl)-3-[(2-bromophenoxy)methyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-(2-acetyl-4,5-dimethoxyphenyl)-3-[(2-bromophenoxy)methyl]-4-methoxybenzamide
PubChem CID997491
Molecular FormulaC25H24BrNO6
Molecular Weight514.37 g/mol
Exact Mass513.08
IUPAC NameN-(2-acetyl-4,5-dimethoxyphenyl)-3-[(2-bromophenoxy)methyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2cc(OC)c(OC)cc2C(C)=O)cc1COc1ccccc1Br
InChIInChI=1S/C25H24BrNO6/c1-15(28)18-12-23(31-3)24(32-4)13-20(18)27-25(29)16-9-10-21(30-2)17(11-16)14-33-22-8-6-5-7-19(22)26/h5-13H,14H2,1-4H3,(H,27,29)
InChIKeySOQZWRDWBZBJOH-UHFFFAOYSA-N
XLogP5.51
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.37
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(2-bromophenoxy)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methoxybenzamide
CID 997517
N-(2-acetylphenyl)-3,4-dimethoxybenzamide
CID 17394178
3-[(2-bromophenoxy)methyl]-N-(5-chloro-1H-indol-2-yl)-4-methoxybenzamide
CID 4773490
N-(2-bromophenyl)-3-methoxy-4-phenylmethoxybenzamide
CID 1288452
3-[(2-bromophenoxy)methyl]-4-methoxy-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]benzamide
CID 17021122
2-bromo-N-[2-[[(3,4-dimethoxybenzoyl)amino]carbamoyl]phenyl]benzamide
CID 55358458
methyl 2-[(3-bromo-4-methoxybenzoyl)amino]benzoate
CID 1226570
(E)-3-[3-[(2-bromophenoxy)methyl]-4-methoxyphenyl]-1-(2-methoxyphenyl)prop-2-en-1-one
CID 19566883
N'-(2-bromobenzoyl)-3-(ethoxymethyl)-4-methoxybenzohydrazide
CID 8870531
2-[(3-bromo-4-methoxybenzoyl)amino]benzoic acid
CID 43241988
3-[(2-bromophenoxy)methyl]-4-methoxyaniline
CID 43134680
N-(2-benzoyl-4-bromophenyl)-3,4-dimethoxybenzamide
CID 21204048

Frequently Asked Questions

What is the IUPAC name of N-(2-acetyl-4,5-dimethoxyphenyl)-3-[(2-bromophenoxy)methyl]-4-methoxybenzamide?
The IUPAC name of N-(2-acetyl-4,5-dimethoxyphenyl)-3-[(2-bromophenoxy)methyl]-4-methoxybenzamide (CID 997491) is N-(2-acetyl-4,5-dimethoxyphenyl)-3-[(2-bromophenoxy)methyl]-4-methoxybenzamide.
What is the SMILES notation for N-(2-acetyl-4,5-dimethoxyphenyl)-3-[(2-bromophenoxy)methyl]-4-methoxybenzamide?
The canonical SMILES for N-(2-acetyl-4,5-dimethoxyphenyl)-3-[(2-bromophenoxy)methyl]-4-methoxybenzamide is COc1ccc(C(=O)Nc2cc(OC)c(OC)cc2C(C)=O)cc1COc1ccccc1Br.
What is the InChIKey of N-(2-acetyl-4,5-dimethoxyphenyl)-3-[(2-bromophenoxy)methyl]-4-methoxybenzamide?
The InChIKey is SOQZWRDWBZBJOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BrNO6/c1-15(28)18-12-23(31-3)24(32-4)13-20(18)27-25(29)16-9-10-21(30-2)17(11-16)14-33-22-8-6-5-7-19(22)26/h5-13H,14H2,1-4H3,(H,27,29).
What are the key properties of N-(2-acetyl-4,5-dimethoxyphenyl)-3-[(2-bromophenoxy)methyl]-4-methoxybenzamide?
N-(2-acetyl-4,5-dimethoxyphenyl)-3-[(2-bromophenoxy)methyl]-4-methoxybenzamide has a molecular weight of 514.37 g/mol, XLogP of 5.51, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetyl-4,5-dimethoxyphenyl)-3-[(2-bromophenoxy)methyl]-4-methoxybenzamide is sourced from PubChem (CID 997491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).