(E)-3-(1,3-benzodioxol-5-yl)-2-tributylstannylprop-2-enamide

C22H35NO3Sn — CID 131741744

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-2-tributylstannylprop-2-enamide
SMILESCCCC[Sn](CCCC)(CCCC)/C(=C/c1ccc2c(c1)OCO2)C(N)=O
InChIInChI=1S/C10H8NO3.3C4H9.Sn/c11-10(12)4-2-7-1-3-8-9(5-7)14-6-13-8;3*1-3-4-2;/h1-3,5H,6H2,(H2,11,12);3*1,3-4H2,2H3;
InChIKeyHWWKFEVHRAOKGD-UHFFFAOYSA-N
MW480.24 g/mol
LogP5.67
Rot. Bonds12

About (E)-3-(1,3-benzodioxol-5-yl)-2-tributylstannylprop-2-enamide

(E)-3-(1,3-benzodioxol-5-yl)-2-tributylstannylprop-2-enamide (PubChem CID 131741744) has the molecular formula C22H35NO3Sn and a molecular weight of 480.24 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-2-tributylstannylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-2-tributylstannylprop-2-enamide
PubChem CID131741744
Molecular FormulaC22H35NO3Sn
Molecular Weight480.24 g/mol
Exact Mass481.16
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-2-tributylstannylprop-2-enamide
SMILESCCCC[Sn](CCCC)(CCCC)/C(=C/c1ccc2c(c1)OCO2)C(N)=O
InChIInChI=1S/C10H8NO3.3C4H9.Sn/c11-10(12)4-2-7-1-3-8-9(5-7)14-6-13-8;3*1-3-4-2;/h1-3,5H,6H2,(H2,11,12);3*1,3-4H2,2H3;
InChIKeyHWWKFEVHRAOKGD-UHFFFAOYSA-N
XLogP5.67
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.24
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-methoxyphenyl)-2-tributylstannylprop-2-enamide
CID 11178801
(3E)-3-(1,3-benzodioxol-5-ylmethylidene)octan-2-one
CID 25062893
[(E)-1,2-bis(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-tributylstannane
CID 170459764
3-(1,3-benzodioxol-5-yl)-2-(2-ethylhexoxy)prop-2-enoic acid
CID 139651165
(E)-1-(1,3-benzodioxol-5-yl)hept-1-en-3-one
CID 6433760
(E,4Z)-4-(1,3-benzodioxol-5-ylmethylidene)hex-2-enoic acid
CID 87842957
(Z,4E)-4-(1,3-benzodioxol-5-ylmethylidene)hex-2-enoic acid
CID 87843026
(2E,3E)-2,3-bis(1,3-benzodioxol-5-ylmethylidene)butanedioic acid
CID 11090237
(2E)-5-(1,3-benzodioxol-5-yl)-4-methylpenta-2,4-dienoic acid
CID 173186075
(Z)-1-(1,3-benzodioxol-5-yl)-2-hydroxy-4-methylpent-1-en-3-one
CID 130434088
(Z)-3-(1,3-benzodioxol-5-yl)-2-methylprop-2-en-1-ol
CID 143128827
(2E,4E)-5-(1,3-benzodioxol-5-yl)-N-butyl-N-methylpenta-2,4-dienamide
CID 53302838

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-2-tributylstannylprop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-2-tributylstannylprop-2-enamide (CID 131741744) is (E)-3-(1,3-benzodioxol-5-yl)-2-tributylstannylprop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-2-tributylstannylprop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-2-tributylstannylprop-2-enamide is CCCC[Sn](CCCC)(CCCC)/C(=C/c1ccc2c(c1)OCO2)C(N)=O.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-2-tributylstannylprop-2-enamide?
The InChIKey is HWWKFEVHRAOKGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8NO3.3C4H9.Sn/c11-10(12)4-2-7-1-3-8-9(5-7)14-6-13-8;3*1-3-4-2;/h1-3,5H,6H2,(H2,11,12);3*1,3-4H2,2H3;.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-2-tributylstannylprop-2-enamide?
(E)-3-(1,3-benzodioxol-5-yl)-2-tributylstannylprop-2-enamide has a molecular weight of 480.24 g/mol, XLogP of 5.67, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzodioxol-5-yl)-2-tributylstannylprop-2-enamide is sourced from PubChem (CID 131741744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).