2-hydroxy-N-[(E)-3-(2-hydroxyethylamino)-1-[4-[(3-methoxyphenyl)methoxy]phenyl]-3-oxoprop-1-en-2-yl]benzamide

C26H26N2O6 — CID 22148089

IUPAC2-hydroxy-N-[(E)-3-(2-hydroxyethylamino)-1-[4-[(3-methoxyphenyl)methoxy]phenyl]-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1cccc(COc2ccc(/C=C(/NC(=O)c3ccccc3O)C(=O)NCCO)cc2)c1
InChIInChI=1S/C26H26N2O6/c1-33-21-6-4-5-19(15-21)17-34-20-11-9-18(10-12-20)16-23(26(32)27-13-14-29)28-25(31)22-7-2-3-8-24(22)30/h2-12,15-16,29-30H,13-14,17H2,1H3,(H,27,32)(H,28,31)/b23-16+
InChIKeyHOMYNUWOJQCEKA-XQNSMLJCSA-N
MW462.50 g/mol
LogP2.86
Rot. Bonds10

About 2-hydroxy-N-[(E)-3-(2-hydroxyethylamino)-1-[4-[(3-methoxyphenyl)methoxy]phenyl]-3-oxoprop-1-en-2-yl]benzamide

2-hydroxy-N-[(E)-3-(2-hydroxyethylamino)-1-[4-[(3-methoxyphenyl)methoxy]phenyl]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 22148089) has the molecular formula C26H26N2O6 and a molecular weight of 462.50 g/mol. Its IUPAC name is 2-hydroxy-N-[(E)-3-(2-hydroxyethylamino)-1-[4-[(3-methoxyphenyl)methoxy]phenyl]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound Name2-hydroxy-N-[(E)-3-(2-hydroxyethylamino)-1-[4-[(3-methoxyphenyl)methoxy]phenyl]-3-oxoprop-1-en-2-yl]benzamide
PubChem CID22148089
Molecular FormulaC26H26N2O6
Molecular Weight462.50 g/mol
Exact Mass462.18
IUPAC Name2-hydroxy-N-[(E)-3-(2-hydroxyethylamino)-1-[4-[(3-methoxyphenyl)methoxy]phenyl]-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1cccc(COc2ccc(/C=C(/NC(=O)c3ccccc3O)C(=O)NCCO)cc2)c1
InChIInChI=1S/C26H26N2O6/c1-33-21-6-4-5-19(15-21)17-34-20-11-9-18(10-12-20)16-23(26(32)27-13-14-29)28-25(31)22-7-2-3-8-24(22)30/h2-12,15-16,29-30H,13-14,17H2,1H3,(H,27,32)(H,28,31)/b23-16+
InChIKeyHOMYNUWOJQCEKA-XQNSMLJCSA-N
XLogP2.86
TPSA117.12 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.50
LogP ≤ 52.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-N-[(Z)-3-(2-hydroxyethylamino)-1-(4-hydroxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 142847334
N-[1-(4-ethoxyphenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 3704032
N-[3-(2-hydroxyethylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-4-(2-methylpropoxy)benzamide
CID 3129001
N-[1-(4-buta-1,3-dien-2-ylsulfanylphenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-2-hydroxybenzamide
CID 76843379
N-[(Z)-1-(4-ethoxyphenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-3-fluorobenzamide
CID 142847335
N-[1-(4-chlorophenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-4-[2-(4-methoxyphenyl)ethoxy]benzamide
CID 66812259
N-[1-(3,4-diethoxyphenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide
CID 3738627
[4-[(E)-2-benzamido-3-(2-hydroxyethylamino)-3-oxoprop-1-enyl]phenyl] acetate
CID 5341103
N-[(E)-3-(2-hydroxyethylamino)-1-(4-methylsulfanylphenyl)-3-oxoprop-1-en-2-yl]-4-[2-(4-methoxyphenyl)ethoxy]benzamide
CID 11978413
N-[(Z)-3-(2-methoxyethylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 2232798
N-[3-(2-hydroxyethylamino)-3-oxo-1-[4-(trifluoromethoxy)phenyl]prop-1-en-2-yl]-4-[2-(4-methoxyphenyl)ethoxy]benzamide
CID 66812156
N-[(E)-3-(2-hydroxyethylamino)-1-naphthalen-2-yl-3-oxoprop-1-en-2-yl]-4-(2-methylpropoxy)benzamide
CID 66812430

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-N-[(E)-3-(2-hydroxyethylamino)-1-[4-[(3-methoxyphenyl)methoxy]phenyl]-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of 2-hydroxy-N-[(E)-3-(2-hydroxyethylamino)-1-[4-[(3-methoxyphenyl)methoxy]phenyl]-3-oxoprop-1-en-2-yl]benzamide (CID 22148089) is 2-hydroxy-N-[(E)-3-(2-hydroxyethylamino)-1-[4-[(3-methoxyphenyl)methoxy]phenyl]-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for 2-hydroxy-N-[(E)-3-(2-hydroxyethylamino)-1-[4-[(3-methoxyphenyl)methoxy]phenyl]-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for 2-hydroxy-N-[(E)-3-(2-hydroxyethylamino)-1-[4-[(3-methoxyphenyl)methoxy]phenyl]-3-oxoprop-1-en-2-yl]benzamide is COc1cccc(COc2ccc(/C=C(/NC(=O)c3ccccc3O)C(=O)NCCO)cc2)c1.
What is the InChIKey of 2-hydroxy-N-[(E)-3-(2-hydroxyethylamino)-1-[4-[(3-methoxyphenyl)methoxy]phenyl]-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is HOMYNUWOJQCEKA-XQNSMLJCSA-N. The full InChI is InChI=1S/C26H26N2O6/c1-33-21-6-4-5-19(15-21)17-34-20-11-9-18(10-12-20)16-23(26(32)27-13-14-29)28-25(31)22-7-2-3-8-24(22)30/h2-12,15-16,29-30H,13-14,17H2,1H3,(H,27,32)(H,28,31)/b23-16+.
What are the key properties of 2-hydroxy-N-[(E)-3-(2-hydroxyethylamino)-1-[4-[(3-methoxyphenyl)methoxy]phenyl]-3-oxoprop-1-en-2-yl]benzamide?
2-hydroxy-N-[(E)-3-(2-hydroxyethylamino)-1-[4-[(3-methoxyphenyl)methoxy]phenyl]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 462.50 g/mol, XLogP of 2.86, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-N-[(E)-3-(2-hydroxyethylamino)-1-[4-[(3-methoxyphenyl)methoxy]phenyl]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22148089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).