4-[2-(4-chlorophenyl)ethoxy]-N-[(E)-1-(4-chlorophenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]benzamide

C26H24Cl2N2O4 — CID 11978645

IUPAC4-[2-(4-chlorophenyl)ethoxy]-N-[(E)-1-(4-chlorophenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]benzamide
SMILESO=C(NCCO)/C(=C\c1ccc(Cl)cc1)NC(=O)c1ccc(OCCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H24Cl2N2O4/c27-21-7-1-18(2-8-21)13-16-34-23-11-5-20(6-12-23)25(32)30-24(26(33)29-14-15-31)17-19-3-9-22(28)10-4-19/h1-12,17,31H,13-16H2,(H,29,33)(H,30,32)/b24-17+
InChIKeySJLKWBSPPQXETG-JJIBRWJFSA-N
MW499.39 g/mol
LogP4.49
Rot. Bonds10

About 4-[2-(4-chlorophenyl)ethoxy]-N-[(E)-1-(4-chlorophenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]benzamide

4-[2-(4-chlorophenyl)ethoxy]-N-[(E)-1-(4-chlorophenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 11978645) has the molecular formula C26H24Cl2N2O4 and a molecular weight of 499.39 g/mol. Its IUPAC name is 4-[2-(4-chlorophenyl)ethoxy]-N-[(E)-1-(4-chlorophenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound Name4-[2-(4-chlorophenyl)ethoxy]-N-[(E)-1-(4-chlorophenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID11978645
Molecular FormulaC26H24Cl2N2O4
Molecular Weight499.39 g/mol
Exact Mass498.11
IUPAC Name4-[2-(4-chlorophenyl)ethoxy]-N-[(E)-1-(4-chlorophenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]benzamide
SMILESO=C(NCCO)/C(=C\c1ccc(Cl)cc1)NC(=O)c1ccc(OCCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H24Cl2N2O4/c27-21-7-1-18(2-8-21)13-16-34-23-11-5-20(6-12-23)25(32)30-24(26(33)29-14-15-31)17-19-3-9-22(28)10-4-19/h1-12,17,31H,13-16H2,(H,29,33)(H,30,32)/b24-17+
InChIKeySJLKWBSPPQXETG-JJIBRWJFSA-N
XLogP4.49
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.39
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-1-(4-chlorophenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-4-[2-(4-fluorophenyl)ethoxy]benzamide
CID 66812382
N-[1-(4-chlorophenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-4-[2-(4-methoxyphenyl)ethoxy]benzamide
CID 66812259
N-[(Z)-1-(4-ethoxyphenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-4-[2-(4-iodophenyl)ethoxy]benzamide
CID 66823913
N-[(E)-3-(2-hydroxyethylamino)-1-(4-methylsulfanylphenyl)-3-oxoprop-1-en-2-yl]-4-[2-(4-methoxyphenyl)ethoxy]benzamide
CID 11978413
N-[3-(2-hydroxyethylamino)-3-oxo-1-[4-(trifluoromethoxy)phenyl]prop-1-en-2-yl]-4-[2-(4-methoxyphenyl)ethoxy]benzamide
CID 66812156
N-[1-(4-cyclopropyloxyphenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-4-(2-phenylethoxy)benzamide
CID 66812193
N-[3-(2-hydroxyethylamino)-3-oxo-1-[4-(trifluoromethoxy)phenyl]prop-1-en-2-yl]-4-[2-(4-propan-2-yloxyphenyl)ethoxy]benzamide
CID 66812201
4-butoxy-N-[1-(4-chlorophenyl)-3-(2-methoxyethylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 76591982
N-[3-(2-hydroxyethylamino)-3-oxo-1-(4-propan-2-yloxyphenyl)prop-1-en-2-yl]-4-(4-phenylbutoxy)benzamide
CID 66812684
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-[(E)-1-(4-cyclopropyloxyphenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-4-(3-cyclopropylpropoxy)benzamide
CID 69020718

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-chlorophenyl)ethoxy]-N-[(E)-1-(4-chlorophenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of 4-[2-(4-chlorophenyl)ethoxy]-N-[(E)-1-(4-chlorophenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]benzamide (CID 11978645) is 4-[2-(4-chlorophenyl)ethoxy]-N-[(E)-1-(4-chlorophenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for 4-[2-(4-chlorophenyl)ethoxy]-N-[(E)-1-(4-chlorophenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for 4-[2-(4-chlorophenyl)ethoxy]-N-[(E)-1-(4-chlorophenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]benzamide is O=C(NCCO)/C(=C\c1ccc(Cl)cc1)NC(=O)c1ccc(OCCc2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-[2-(4-chlorophenyl)ethoxy]-N-[(E)-1-(4-chlorophenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is SJLKWBSPPQXETG-JJIBRWJFSA-N. The full InChI is InChI=1S/C26H24Cl2N2O4/c27-21-7-1-18(2-8-21)13-16-34-23-11-5-20(6-12-23)25(32)30-24(26(33)29-14-15-31)17-19-3-9-22(28)10-4-19/h1-12,17,31H,13-16H2,(H,29,33)(H,30,32)/b24-17+.
What are the key properties of 4-[2-(4-chlorophenyl)ethoxy]-N-[(E)-1-(4-chlorophenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]benzamide?
4-[2-(4-chlorophenyl)ethoxy]-N-[(E)-1-(4-chlorophenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 499.39 g/mol, XLogP of 4.49, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-chlorophenyl)ethoxy]-N-[(E)-1-(4-chlorophenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 11978645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).