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

C26H24ClFN2O4 — CID 66812382

IUPACN-[(E)-1-(4-chlorophenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-4-[2-(4-fluorophenyl)ethoxy]benzamide
SMILESO=C(NCCO)/C(=C\c1ccc(Cl)cc1)NC(=O)c1ccc(OCCc2ccc(F)cc2)cc1
InChIInChI=1S/C26H24ClFN2O4/c27-21-7-1-19(2-8-21)17-24(26(33)29-14-15-31)30-25(32)20-5-11-23(12-6-20)34-16-13-18-3-9-22(28)10-4-18/h1-12,17,31H,13-16H2,(H,29,33)(H,30,32)/b24-17+
InChIKeySCFNDMXZHFOLCA-JJIBRWJFSA-N
MW482.94 g/mol
LogP3.98
Rot. Bonds10

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

N-[(E)-1-(4-chlorophenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-4-[2-(4-fluorophenyl)ethoxy]benzamide (PubChem CID 66812382) has the molecular formula C26H24ClFN2O4 and a molecular weight of 482.94 g/mol. Its IUPAC name is N-[(E)-1-(4-chlorophenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-4-[2-(4-fluorophenyl)ethoxy]benzamide.

Molecular Properties

Compound NameN-[(E)-1-(4-chlorophenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-4-[2-(4-fluorophenyl)ethoxy]benzamide
PubChem CID66812382
Molecular FormulaC26H24ClFN2O4
Molecular Weight482.94 g/mol
Exact Mass482.14
IUPAC NameN-[(E)-1-(4-chlorophenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-4-[2-(4-fluorophenyl)ethoxy]benzamide
SMILESO=C(NCCO)/C(=C\c1ccc(Cl)cc1)NC(=O)c1ccc(OCCc2ccc(F)cc2)cc1
InChIInChI=1S/C26H24ClFN2O4/c27-21-7-1-19(2-8-21)17-24(26(33)29-14-15-31)30-25(32)20-5-11-23(12-6-20)34-16-13-18-3-9-22(28)10-4-18/h1-12,17,31H,13-16H2,(H,29,33)(H,30,32)/b24-17+
InChIKeySCFNDMXZHFOLCA-JJIBRWJFSA-N
XLogP3.98
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.94
LogP ≤ 53.98
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

4-[2-(4-chlorophenyl)ethoxy]-N-[(E)-1-(4-chlorophenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 11978645
N-[1-(4-chlorophenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-4-[2-(4-methoxyphenyl)ethoxy]benzamide
CID 66812259
N-[(E)-3-(2-hydroxyethylamino)-1-(4-methylsulfanylphenyl)-3-oxoprop-1-en-2-yl]-4-[2-(4-methoxyphenyl)ethoxy]benzamide
CID 11978413
N-[(Z)-1-(4-ethoxyphenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-4-[2-(4-iodophenyl)ethoxy]benzamide
CID 66823913
N-[3-(2-hydroxyethylamino)-3-oxo-1-[4-(trifluoromethoxy)phenyl]prop-1-en-2-yl]-4-[2-(4-methoxyphenyl)ethoxy]benzamide
CID 66812156
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
N-[1-(4-cyclopropyloxyphenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-4-(2-phenylethoxy)benzamide
CID 66812193
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
1-N,4-N-bis[(E)-1-(4-fluorophenyl)-3-oxo-3-(propylamino)prop-1-en-2-yl]benzene-1,4-dicarboxamide
CID 175665274
N-[(Z)-1-(4-ethoxyphenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-3-fluorobenzamide
CID 142847335

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(4-chlorophenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-4-[2-(4-fluorophenyl)ethoxy]benzamide?
The IUPAC name of N-[(E)-1-(4-chlorophenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-4-[2-(4-fluorophenyl)ethoxy]benzamide (CID 66812382) is N-[(E)-1-(4-chlorophenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-4-[2-(4-fluorophenyl)ethoxy]benzamide.
What is the SMILES notation for N-[(E)-1-(4-chlorophenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-4-[2-(4-fluorophenyl)ethoxy]benzamide?
The canonical SMILES for N-[(E)-1-(4-chlorophenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-4-[2-(4-fluorophenyl)ethoxy]benzamide is O=C(NCCO)/C(=C\c1ccc(Cl)cc1)NC(=O)c1ccc(OCCc2ccc(F)cc2)cc1.
What is the InChIKey of N-[(E)-1-(4-chlorophenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-4-[2-(4-fluorophenyl)ethoxy]benzamide?
The InChIKey is SCFNDMXZHFOLCA-JJIBRWJFSA-N. The full InChI is InChI=1S/C26H24ClFN2O4/c27-21-7-1-19(2-8-21)17-24(26(33)29-14-15-31)30-25(32)20-5-11-23(12-6-20)34-16-13-18-3-9-22(28)10-4-18/h1-12,17,31H,13-16H2,(H,29,33)(H,30,32)/b24-17+.
What are the key properties of N-[(E)-1-(4-chlorophenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-4-[2-(4-fluorophenyl)ethoxy]benzamide?
N-[(E)-1-(4-chlorophenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-4-[2-(4-fluorophenyl)ethoxy]benzamide has a molecular weight of 482.94 g/mol, XLogP of 3.98, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(4-chlorophenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-4-[2-(4-fluorophenyl)ethoxy]benzamide is sourced from PubChem (CID 66812382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).