N-[(Z)-1-(4-ethoxyphenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-3-fluorobenzamide

C20H21FN2O4 — CID 142847335

IUPACN-[(Z)-1-(4-ethoxyphenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-3-fluorobenzamide
SMILESCCOc1ccc(/C=C(\NC(=O)c2cccc(F)c2)C(=O)NCCO)cc1
InChIInChI=1S/C20H21FN2O4/c1-2-27-17-8-6-14(7-9-17)12-18(20(26)22-10-11-24)23-19(25)15-4-3-5-16(21)13-15/h3-9,12-13,24H,2,10-11H2,1H3,(H,22,26)(H,23,25)/b18-12-
InChIKeyIUCNFIOCRPHIKN-PDGQHHTCSA-N
MW372.40 g/mol
LogP2.10
Rot. Bonds8

About N-[(Z)-1-(4-ethoxyphenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-3-fluorobenzamide

N-[(Z)-1-(4-ethoxyphenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-3-fluorobenzamide (PubChem CID 142847335) has the molecular formula C20H21FN2O4 and a molecular weight of 372.40 g/mol. Its IUPAC name is N-[(Z)-1-(4-ethoxyphenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[(Z)-1-(4-ethoxyphenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-3-fluorobenzamide
PubChem CID142847335
Molecular FormulaC20H21FN2O4
Molecular Weight372.40 g/mol
Exact Mass372.15
IUPAC NameN-[(Z)-1-(4-ethoxyphenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-3-fluorobenzamide
SMILESCCOc1ccc(/C=C(\NC(=O)c2cccc(F)c2)C(=O)NCCO)cc1
InChIInChI=1S/C20H21FN2O4/c1-2-27-17-8-6-14(7-9-17)12-18(20(26)22-10-11-24)23-19(25)15-4-3-5-16(21)13-15/h3-9,12-13,24H,2,10-11H2,1H3,(H,22,26)(H,23,25)/b18-12-
InChIKeyIUCNFIOCRPHIKN-PDGQHHTCSA-N
XLogP2.10
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 52.10
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-[1-(4-ethoxyphenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 3704032
N-[(Z)-1-(4-ethoxyphenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-4-[2-(4-iodophenyl)ethoxy]benzamide
CID 66823913
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-[3-(4-ethoxyanilino)-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 5167576
N-[(4-ethoxyphenyl)carbamothioyl]-3-fluorobenzamide
CID 881380
N-[(E)-1-[4-(difluoromethoxy)phenyl]-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-4-(2-methylpropoxy)benzamide
CID 66812067
N-[(E)-1-(4-chlorophenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-4-[2-(4-fluorophenyl)ethoxy]benzamide
CID 66812382
N-[3-(2-hydroxyethylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-4-(2-methylpropoxy)benzamide
CID 3129001
N-[2-[[2-(4-ethoxyphenoxy)acetyl]amino]ethyl]-3-fluorobenzamide
CID 108542788
N-[(E)-3-(2-hydroxyethylamino)-1-naphthalen-2-yl-3-oxoprop-1-en-2-yl]-4-(2-methylpropoxy)benzamide
CID 66812430
1-N,4-N-bis[(E)-1-(4-fluorophenyl)-3-oxo-3-(propylamino)prop-1-en-2-yl]benzene-1,4-dicarboxamide
CID 175665274

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(4-ethoxyphenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-3-fluorobenzamide?
The IUPAC name of N-[(Z)-1-(4-ethoxyphenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-3-fluorobenzamide (CID 142847335) is N-[(Z)-1-(4-ethoxyphenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-3-fluorobenzamide.
What is the SMILES notation for N-[(Z)-1-(4-ethoxyphenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-3-fluorobenzamide?
The canonical SMILES for N-[(Z)-1-(4-ethoxyphenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-3-fluorobenzamide is CCOc1ccc(/C=C(\NC(=O)c2cccc(F)c2)C(=O)NCCO)cc1.
What is the InChIKey of N-[(Z)-1-(4-ethoxyphenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-3-fluorobenzamide?
The InChIKey is IUCNFIOCRPHIKN-PDGQHHTCSA-N. The full InChI is InChI=1S/C20H21FN2O4/c1-2-27-17-8-6-14(7-9-17)12-18(20(26)22-10-11-24)23-19(25)15-4-3-5-16(21)13-15/h3-9,12-13,24H,2,10-11H2,1H3,(H,22,26)(H,23,25)/b18-12-.
What are the key properties of N-[(Z)-1-(4-ethoxyphenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-3-fluorobenzamide?
N-[(Z)-1-(4-ethoxyphenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-3-fluorobenzamide has a molecular weight of 372.40 g/mol, XLogP of 2.10, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(4-ethoxyphenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-3-fluorobenzamide is sourced from PubChem (CID 142847335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).