N-[4-[[5-[(E,3S)-3-acetamidobut-1-enyl]-2-pyridinyl]oxy]-3-chlorophenyl]-4-chlorobutanamide

C21H23Cl2N3O3 — CID 118345291

IUPACN-[4-[[5-[(E,3S)-3-acetamidobut-1-enyl]-2-pyridinyl]oxy]-3-chlorophenyl]-4-chlorobutanamide
SMILESCC(=O)N[C@@H](C)/C=C/c1ccc(Oc2ccc(NC(=O)CCCCl)cc2Cl)nc1
InChIInChI=1S/C21H23Cl2N3O3/c1-14(25-15(2)27)5-6-16-7-10-21(24-13-16)29-19-9-8-17(12-18(19)23)26-20(28)4-3-11-22/h5-10,12-14H,3-4,11H2,1-2H3,(H,25,27)(H,26,28)/b6-5+/t14-/m0/s1
InChIKeyOTCHVEUSKZIIBD-GJBLVYBDSA-N
MW436.34 g/mol
LogP5.02
Rot. Bonds9

About N-[4-[[5-[(E,3S)-3-acetamidobut-1-enyl]-2-pyridinyl]oxy]-3-chlorophenyl]-4-chlorobutanamide

N-[4-[[5-[(E,3S)-3-acetamidobut-1-enyl]-2-pyridinyl]oxy]-3-chlorophenyl]-4-chlorobutanamide (PubChem CID 118345291) has the molecular formula C21H23Cl2N3O3 and a molecular weight of 436.34 g/mol. Its IUPAC name is N-[4-[[5-[(E,3S)-3-acetamidobut-1-enyl]-2-pyridinyl]oxy]-3-chlorophenyl]-4-chlorobutanamide.

Molecular Properties

Compound NameN-[4-[[5-[(E,3S)-3-acetamidobut-1-enyl]-2-pyridinyl]oxy]-3-chlorophenyl]-4-chlorobutanamide
PubChem CID118345291
Molecular FormulaC21H23Cl2N3O3
Molecular Weight436.34 g/mol
Exact Mass435.11
IUPAC NameN-[4-[[5-[(E,3S)-3-acetamidobut-1-enyl]-2-pyridinyl]oxy]-3-chlorophenyl]-4-chlorobutanamide
SMILESCC(=O)N[C@@H](C)/C=C/c1ccc(Oc2ccc(NC(=O)CCCCl)cc2Cl)nc1
InChIInChI=1S/C21H23Cl2N3O3/c1-14(25-15(2)27)5-6-16-7-10-21(24-13-16)29-19-9-8-17(12-18(19)23)26-20(28)4-3-11-22/h5-10,12-14H,3-4,11H2,1-2H3,(H,25,27)(H,26,28)/b6-5+/t14-/m0/s1
InChIKeyOTCHVEUSKZIIBD-GJBLVYBDSA-N
XLogP5.02
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.34
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[4-[[5-[(E,3S)-3-acetamidobut-1-enyl]-2-pyridinyl]oxy]-3-chlorophenyl]-4-chlorobutanamide with MolForge

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Launch Full Analysis

Related Compounds

N-[(2S)-4-[6-(2-chloro-4-ethoxyphenoxy)-3-pyridinyl]but-3-en-2-yl]acetamide
CID 123684067
N-[(2S)-4-[6-(2-chloro-5-methoxyphenoxy)-3-pyridinyl]but-3-en-2-yl]acetamide
CID 123244335
N-[(E,2S)-4-[6-[2-chloro-4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenoxy]-3-pyridinyl]but-3-en-2-yl]acetamide
CID 118346103
tert-butyl N-[4-[[5-[(E,3S)-3-aminobut-1-enyl]-2-pyridinyl]oxy]-3-chlorophenyl]carbamate
CID 118346067
N-[(E,2S)-4-[6-(2-chloro-4-spiro[2.5]oct-6-en-6-ylphenoxy)-3-pyridinyl]but-3-en-2-yl]acetamide
CID 71515599
ethyl 2-[4-[[5-[(E,3S)-3-acetamidobut-1-enyl]-2-pyridinyl]oxy]-3-chlorophenoxy]-1,3-thiazole-5-carboxylate
CID 118346079
N-[(E,2S)-4-[6-(4-bromo-3-chlorophenoxy)-3-pyridinyl]but-3-en-2-yl]acetamide
CID 118344596
N-[(2S)-4-[6-(3-chloro-5-methoxyphenoxy)-3-pyridinyl]but-3-en-2-yl]acetamide
CID 123452310
N-[(E,2S)-4-[6-(4-chloro-3-propylphenoxy)-3-pyridinyl]but-3-en-2-yl]acetamide
CID 118345832
N-[(E,2S)-4-[6-(4-propan-2-yloxyphenoxy)-3-pyridinyl]but-3-en-2-yl]acetamide
CID 118344356
N-[(E,2S)-4-[6-[[7-chloro-2-(trifluoromethyl)-1,3-benzothiazol-6-yl]oxy]-3-pyridinyl]but-3-en-2-yl]acetamide
CID 118346081
N-[4-[6-(2-chloro-4-ethoxyphenoxy)-3-pyridinyl]-2-methylbut-3-enyl]acetamide
CID 123137188

Frequently Asked Questions

What is the IUPAC name of N-[4-[[5-[(E,3S)-3-acetamidobut-1-enyl]-2-pyridinyl]oxy]-3-chlorophenyl]-4-chlorobutanamide?
The IUPAC name of N-[4-[[5-[(E,3S)-3-acetamidobut-1-enyl]-2-pyridinyl]oxy]-3-chlorophenyl]-4-chlorobutanamide (CID 118345291) is N-[4-[[5-[(E,3S)-3-acetamidobut-1-enyl]-2-pyridinyl]oxy]-3-chlorophenyl]-4-chlorobutanamide.
What is the SMILES notation for N-[4-[[5-[(E,3S)-3-acetamidobut-1-enyl]-2-pyridinyl]oxy]-3-chlorophenyl]-4-chlorobutanamide?
The canonical SMILES for N-[4-[[5-[(E,3S)-3-acetamidobut-1-enyl]-2-pyridinyl]oxy]-3-chlorophenyl]-4-chlorobutanamide is CC(=O)N[C@@H](C)/C=C/c1ccc(Oc2ccc(NC(=O)CCCCl)cc2Cl)nc1.
What is the InChIKey of N-[4-[[5-[(E,3S)-3-acetamidobut-1-enyl]-2-pyridinyl]oxy]-3-chlorophenyl]-4-chlorobutanamide?
The InChIKey is OTCHVEUSKZIIBD-GJBLVYBDSA-N. The full InChI is InChI=1S/C21H23Cl2N3O3/c1-14(25-15(2)27)5-6-16-7-10-21(24-13-16)29-19-9-8-17(12-18(19)23)26-20(28)4-3-11-22/h5-10,12-14H,3-4,11H2,1-2H3,(H,25,27)(H,26,28)/b6-5+/t14-/m0/s1.
What are the key properties of N-[4-[[5-[(E,3S)-3-acetamidobut-1-enyl]-2-pyridinyl]oxy]-3-chlorophenyl]-4-chlorobutanamide?
N-[4-[[5-[(E,3S)-3-acetamidobut-1-enyl]-2-pyridinyl]oxy]-3-chlorophenyl]-4-chlorobutanamide has a molecular weight of 436.34 g/mol, XLogP of 5.02, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[5-[(E,3S)-3-acetamidobut-1-enyl]-2-pyridinyl]oxy]-3-chlorophenyl]-4-chlorobutanamide is sourced from PubChem (CID 118345291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).