2-[2-bromo-3,5-bis(methoxymethoxy)-6-phenylphenyl]-N-[(2,4-dimethoxyphenyl)methyl]acetamide

C27H30BrNO7 — CID 23146935

IUPAC2-[2-bromo-3,5-bis(methoxymethoxy)-6-phenylphenyl]-N-[(2,4-dimethoxyphenyl)methyl]acetamide
SMILESCOCOc1cc(OCOC)c(-c2ccccc2)c(CC(=O)NCc2ccc(OC)cc2OC)c1Br
InChIInChI=1S/C27H30BrNO7/c1-31-16-35-23-14-24(36-17-32-2)27(28)21(26(23)18-8-6-5-7-9-18)13-25(30)29-15-19-10-11-20(33-3)12-22(19)34-4/h5-12,14H,13,15-17H2,1-4H3,(H,29,30)
InChIKeyUTNSPULBMFUVPZ-UHFFFAOYSA-N
MW560.44 g/mol
LogP4.96
Rot. Bonds13

About 2-[2-bromo-3,5-bis(methoxymethoxy)-6-phenylphenyl]-N-[(2,4-dimethoxyphenyl)methyl]acetamide

2-[2-bromo-3,5-bis(methoxymethoxy)-6-phenylphenyl]-N-[(2,4-dimethoxyphenyl)methyl]acetamide (PubChem CID 23146935) has the molecular formula C27H30BrNO7 and a molecular weight of 560.44 g/mol. Its IUPAC name is 2-[2-bromo-3,5-bis(methoxymethoxy)-6-phenylphenyl]-N-[(2,4-dimethoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[2-bromo-3,5-bis(methoxymethoxy)-6-phenylphenyl]-N-[(2,4-dimethoxyphenyl)methyl]acetamide
PubChem CID23146935
Molecular FormulaC27H30BrNO7
Molecular Weight560.44 g/mol
Exact Mass559.12
IUPAC Name2-[2-bromo-3,5-bis(methoxymethoxy)-6-phenylphenyl]-N-[(2,4-dimethoxyphenyl)methyl]acetamide
SMILESCOCOc1cc(OCOC)c(-c2ccccc2)c(CC(=O)NCc2ccc(OC)cc2OC)c1Br
InChIInChI=1S/C27H30BrNO7/c1-31-16-35-23-14-24(36-17-32-2)27(28)21(26(23)18-8-6-5-7-9-18)13-25(30)29-15-19-10-11-20(33-3)12-22(19)34-4/h5-12,14H,13,15-17H2,1-4H3,(H,29,30)
InChIKeyUTNSPULBMFUVPZ-UHFFFAOYSA-N
XLogP4.96
TPSA84.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.44
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[2-bromo-3,5-bis(methoxymethoxy)-6-phenylphenyl]-N-(2-methoxyethyl)acetamide
CID 23147478
N-[(2,4-dimethoxyphenyl)methyl]-4-phenylbenzamide
CID 46590205
N-[(2,4-dimethoxyphenyl)methyl]-3-[(2-phenylacetyl)amino]propanamide
CID 46590301
2-(2,4-dimethoxyphenyl)-N-[(2-methoxy-3-pyridinyl)methyl]acetamide
CID 37485782
N-[(2,4-dimethoxyphenyl)methyl]-2-(methylamino)acetamide
CID 55190564
1-[(2,4-dimethoxyphenyl)methyl]-3-phenylurea
CID 110774912
5-[(2,4-dimethoxyphenyl)methylamino]-5-oxopentanoic acid
CID 63363165
2-(2,4-dimethoxyphenyl)-N-(2-hydroxyethyl)acetamide
CID 43389932
N-[(2,4-dimethoxyphenyl)methyl]-2-ethoxybenzamide
CID 46590246
2-amino-N-[(2,4-dimethoxyphenyl)methyl]-2-phenylpropanamide
CID 120587952
2-bromo-N'-[2-(2,4-dimethoxyphenyl)acetyl]benzohydrazide
CID 9399882
(2,4-dimethoxyphenyl)methylurea
CID 53362457

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-3,5-bis(methoxymethoxy)-6-phenylphenyl]-N-[(2,4-dimethoxyphenyl)methyl]acetamide?
The IUPAC name of 2-[2-bromo-3,5-bis(methoxymethoxy)-6-phenylphenyl]-N-[(2,4-dimethoxyphenyl)methyl]acetamide (CID 23146935) is 2-[2-bromo-3,5-bis(methoxymethoxy)-6-phenylphenyl]-N-[(2,4-dimethoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-[2-bromo-3,5-bis(methoxymethoxy)-6-phenylphenyl]-N-[(2,4-dimethoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-[2-bromo-3,5-bis(methoxymethoxy)-6-phenylphenyl]-N-[(2,4-dimethoxyphenyl)methyl]acetamide is COCOc1cc(OCOC)c(-c2ccccc2)c(CC(=O)NCc2ccc(OC)cc2OC)c1Br.
What is the InChIKey of 2-[2-bromo-3,5-bis(methoxymethoxy)-6-phenylphenyl]-N-[(2,4-dimethoxyphenyl)methyl]acetamide?
The InChIKey is UTNSPULBMFUVPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30BrNO7/c1-31-16-35-23-14-24(36-17-32-2)27(28)21(26(23)18-8-6-5-7-9-18)13-25(30)29-15-19-10-11-20(33-3)12-22(19)34-4/h5-12,14H,13,15-17H2,1-4H3,(H,29,30).
What are the key properties of 2-[2-bromo-3,5-bis(methoxymethoxy)-6-phenylphenyl]-N-[(2,4-dimethoxyphenyl)methyl]acetamide?
2-[2-bromo-3,5-bis(methoxymethoxy)-6-phenylphenyl]-N-[(2,4-dimethoxyphenyl)methyl]acetamide has a molecular weight of 560.44 g/mol, XLogP of 4.96, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-3,5-bis(methoxymethoxy)-6-phenylphenyl]-N-[(2,4-dimethoxyphenyl)methyl]acetamide is sourced from PubChem (CID 23146935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).