3-[(2-bromophenoxy)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methoxybenzamide

C23H20BrNO5 — CID 997517

IUPAC3-[(2-bromophenoxy)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2ccc3c(c2)OCCO3)cc1COc1ccccc1Br
InChIInChI=1S/C23H20BrNO5/c1-27-19-8-6-15(12-16(19)14-30-20-5-3-2-4-18(20)24)23(26)25-17-7-9-21-22(13-17)29-11-10-28-21/h2-9,12-13H,10-11,14H2,1H3,(H,25,26)
InChIKeySZYPICHGHZEPSN-UHFFFAOYSA-N
MW470.32 g/mol
LogP5.06
Rot. Bonds6

About 3-[(2-bromophenoxy)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methoxybenzamide

3-[(2-bromophenoxy)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methoxybenzamide (PubChem CID 997517) has the molecular formula C23H20BrNO5 and a molecular weight of 470.32 g/mol. Its IUPAC name is 3-[(2-bromophenoxy)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methoxybenzamide.

Molecular Properties

Compound Name3-[(2-bromophenoxy)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methoxybenzamide
PubChem CID997517
Molecular FormulaC23H20BrNO5
Molecular Weight470.32 g/mol
Exact Mass469.05
IUPAC Name3-[(2-bromophenoxy)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2ccc3c(c2)OCCO3)cc1COc1ccccc1Br
InChIInChI=1S/C23H20BrNO5/c1-27-19-8-6-15(12-16(19)14-30-20-5-3-2-4-18(20)24)23(26)25-17-7-9-21-22(13-17)29-11-10-28-21/h2-9,12-13H,10-11,14H2,1H3,(H,25,26)
InChIKeySZYPICHGHZEPSN-UHFFFAOYSA-N
XLogP5.06
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.32
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[(2-bromophenoxy)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methoxybenzamide 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-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methoxy-4-phenylmethoxybenzamide
CID 8702201
N-(2-acetyl-4,5-dimethoxyphenyl)-3-[(2-bromophenoxy)methyl]-4-methoxybenzamide
CID 997491
N-(3,4-dimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 841491
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methoxy-4-propan-2-yloxybenzamide
CID 2980923
N-(3-chloro-4-methoxyphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 7934883
4-(difluoromethoxy)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methoxybenzamide
CID 1000603
N-(1,3-benzodioxol-5-yl)-3-bromo-5-methoxy-4-phenylmethoxybenzamide
CID 2471016
N-(1,3-benzodioxol-5-yl)-4-[(4-chlorophenyl)methoxy]-3-methoxybenzamide
CID 26908303
N-(3,4-dimethoxyphenyl)-1,3-benzodioxole-5-carboxamide
CID 16619123
3-[(2-bromophenoxy)methyl]-N-(5-chloro-1H-indol-2-yl)-4-methoxybenzamide
CID 4773490
3-[(2-chlorophenyl)methoxy]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide
CID 30155589
3-amino-4-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide
CID 61095483

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromophenoxy)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methoxybenzamide?
The IUPAC name of 3-[(2-bromophenoxy)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methoxybenzamide (CID 997517) is 3-[(2-bromophenoxy)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methoxybenzamide.
What is the SMILES notation for 3-[(2-bromophenoxy)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methoxybenzamide?
The canonical SMILES for 3-[(2-bromophenoxy)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methoxybenzamide is COc1ccc(C(=O)Nc2ccc3c(c2)OCCO3)cc1COc1ccccc1Br.
What is the InChIKey of 3-[(2-bromophenoxy)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methoxybenzamide?
The InChIKey is SZYPICHGHZEPSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrNO5/c1-27-19-8-6-15(12-16(19)14-30-20-5-3-2-4-18(20)24)23(26)25-17-7-9-21-22(13-17)29-11-10-28-21/h2-9,12-13H,10-11,14H2,1H3,(H,25,26).
What are the key properties of 3-[(2-bromophenoxy)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methoxybenzamide?
3-[(2-bromophenoxy)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methoxybenzamide has a molecular weight of 470.32 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromophenoxy)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methoxybenzamide is sourced from PubChem (CID 997517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).