2-[[2-[(E)-4-[2-[(2-carbamoylphenoxy)methyl]phenoxy]but-2-enoxy]phenyl]methoxy]benzamide

C32H30N2O6 — CID 134973783

IUPAC2-[[2-[(E)-4-[2-[(2-carbamoylphenoxy)methyl]phenoxy]but-2-enoxy]phenyl]methoxy]benzamide
SMILESNC(=O)c1ccccc1OCc1ccccc1OC/C=C/COc1ccccc1COc1ccccc1C(N)=O
InChIInChI=1S/C32H30N2O6/c33-31(35)25-13-3-7-17-29(25)39-21-23-11-1-5-15-27(23)37-19-9-10-20-38-28-16-6-2-12-24(28)22-40-30-18-8-4-14-26(30)32(34)36/h1-18H,19-22H2,(H2,33,35)(H2,34,36)/b10-9+
InChIKeyWNKVKKUWPANOKH-MDZDMXLPSA-N
MW538.60 g/mol
LogP5.06
Rot. Bonds14

About 2-[[2-[(E)-4-[2-[(2-carbamoylphenoxy)methyl]phenoxy]but-2-enoxy]phenyl]methoxy]benzamide

2-[[2-[(E)-4-[2-[(2-carbamoylphenoxy)methyl]phenoxy]but-2-enoxy]phenyl]methoxy]benzamide (PubChem CID 134973783) has the molecular formula C32H30N2O6 and a molecular weight of 538.60 g/mol. Its IUPAC name is 2-[[2-[(E)-4-[2-[(2-carbamoylphenoxy)methyl]phenoxy]but-2-enoxy]phenyl]methoxy]benzamide.

Molecular Properties

Compound Name2-[[2-[(E)-4-[2-[(2-carbamoylphenoxy)methyl]phenoxy]but-2-enoxy]phenyl]methoxy]benzamide
PubChem CID134973783
Molecular FormulaC32H30N2O6
Molecular Weight538.60 g/mol
Exact Mass538.21
IUPAC Name2-[[2-[(E)-4-[2-[(2-carbamoylphenoxy)methyl]phenoxy]but-2-enoxy]phenyl]methoxy]benzamide
SMILESNC(=O)c1ccccc1OCc1ccccc1OC/C=C/COc1ccccc1COc1ccccc1C(N)=O
InChIInChI=1S/C32H30N2O6/c33-31(35)25-13-3-7-17-29(25)39-21-23-11-1-5-15-27(23)37-19-9-10-20-38-28-16-6-2-12-24(28)22-40-30-18-8-4-14-26(30)32(34)36/h1-18H,19-22H2,(H2,33,35)(H2,34,36)/b10-9+
InChIKeyWNKVKKUWPANOKH-MDZDMXLPSA-N
XLogP5.06
TPSA123.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.60
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[(2-methylphenyl)methoxy]benzamide
CID 7642222
2-(2-oxoethoxy)benzamide
CID 21273663
2-[(2-amino-5-fluorophenyl)methoxy]benzamide
CID 43443894
2-(3-amino-3-oxopropoxy)benzamide
CID 60713061
2-[(2-amino-3-nitrophenyl)methoxy]benzamide
CID 107352179
5-amino-2-[(2-carbamoylphenyl)methoxy]benzoic acid
CID 43379987
2-[(4-phenylphenyl)methoxy]benzamide
CID 8011325
2-[(2-bromo-4,5-dimethoxyphenyl)methoxy]benzamide
CID 8939782
2-[(4-bromo-2-fluorophenyl)methoxy]benzamide
CID 7640045
1-[2-[[2-[(2-acetylphenoxy)methyl]phenyl]methoxy]phenyl]ethanone
CID 13256788
2-(fluoromethoxy)benzamide;hydrochloride
CID 141068067
bis[(2-prop-2-enoxyphenyl)methyl] carbonate
CID 129103920

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(E)-4-[2-[(2-carbamoylphenoxy)methyl]phenoxy]but-2-enoxy]phenyl]methoxy]benzamide?
The IUPAC name of 2-[[2-[(E)-4-[2-[(2-carbamoylphenoxy)methyl]phenoxy]but-2-enoxy]phenyl]methoxy]benzamide (CID 134973783) is 2-[[2-[(E)-4-[2-[(2-carbamoylphenoxy)methyl]phenoxy]but-2-enoxy]phenyl]methoxy]benzamide.
What is the SMILES notation for 2-[[2-[(E)-4-[2-[(2-carbamoylphenoxy)methyl]phenoxy]but-2-enoxy]phenyl]methoxy]benzamide?
The canonical SMILES for 2-[[2-[(E)-4-[2-[(2-carbamoylphenoxy)methyl]phenoxy]but-2-enoxy]phenyl]methoxy]benzamide is NC(=O)c1ccccc1OCc1ccccc1OC/C=C/COc1ccccc1COc1ccccc1C(N)=O.
What is the InChIKey of 2-[[2-[(E)-4-[2-[(2-carbamoylphenoxy)methyl]phenoxy]but-2-enoxy]phenyl]methoxy]benzamide?
The InChIKey is WNKVKKUWPANOKH-MDZDMXLPSA-N. The full InChI is InChI=1S/C32H30N2O6/c33-31(35)25-13-3-7-17-29(25)39-21-23-11-1-5-15-27(23)37-19-9-10-20-38-28-16-6-2-12-24(28)22-40-30-18-8-4-14-26(30)32(34)36/h1-18H,19-22H2,(H2,33,35)(H2,34,36)/b10-9+.
What are the key properties of 2-[[2-[(E)-4-[2-[(2-carbamoylphenoxy)methyl]phenoxy]but-2-enoxy]phenyl]methoxy]benzamide?
2-[[2-[(E)-4-[2-[(2-carbamoylphenoxy)methyl]phenoxy]but-2-enoxy]phenyl]methoxy]benzamide has a molecular weight of 538.60 g/mol, XLogP of 5.06, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(E)-4-[2-[(2-carbamoylphenoxy)methyl]phenoxy]but-2-enoxy]phenyl]methoxy]benzamide is sourced from PubChem (CID 134973783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).