N-[7-methoxy-6-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]-1,3-benzodioxol-5-yl]acetamide

C20H19NO6 — CID 15986589

IUPACN-[7-methoxy-6-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]-1,3-benzodioxol-5-yl]acetamide
SMILESCOc1ccc(C(=O)/C=C/c2c(NC(C)=O)cc3c(c2OC)OCO3)cc1
InChIInChI=1S/C20H19NO6/c1-12(22)21-16-10-18-20(27-11-26-18)19(25-3)15(16)8-9-17(23)13-4-6-14(24-2)7-5-13/h4-10H,11H2,1-3H3,(H,21,22)/b9-8+
InChIKeyVQUNMIUHXHUHLT-CMDGGOBGSA-N
MW369.37 g/mol
LogP3.29
Rot. Bonds6

About N-[7-methoxy-6-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]-1,3-benzodioxol-5-yl]acetamide

N-[7-methoxy-6-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]-1,3-benzodioxol-5-yl]acetamide (PubChem CID 15986589) has the molecular formula C20H19NO6 and a molecular weight of 369.37 g/mol. Its IUPAC name is N-[7-methoxy-6-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]-1,3-benzodioxol-5-yl]acetamide.

Molecular Properties

Compound NameN-[7-methoxy-6-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]-1,3-benzodioxol-5-yl]acetamide
PubChem CID15986589
Molecular FormulaC20H19NO6
Molecular Weight369.37 g/mol
Exact Mass369.12
IUPAC NameN-[7-methoxy-6-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]-1,3-benzodioxol-5-yl]acetamide
SMILESCOc1ccc(C(=O)/C=C/c2c(NC(C)=O)cc3c(c2OC)OCO3)cc1
InChIInChI=1S/C20H19NO6/c1-12(22)21-16-10-18-20(27-11-26-18)19(25-3)15(16)8-9-17(23)13-4-6-14(24-2)7-5-13/h4-10H,11H2,1-3H3,(H,21,22)/b9-8+
InChIKeyVQUNMIUHXHUHLT-CMDGGOBGSA-N
XLogP3.29
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.37
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(7-methoxy-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 166436406
(E)-3-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-1-(2,5-dimethoxyphenyl)prop-2-en-1-one
CID 42647939
(E)-3-[4-methoxy-6-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enamide
CID 122633294
3-(4-methoxy-2,6-dimethylphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 70019176
(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 8856897
1-(4-fluorophenyl)-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 71835331
(E)-1-(4-iodophenyl)-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 9448452
(E)-1-[4-(dimethylamino)phenyl]-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 8685229
[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 6125159
1-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-6-methoxyphenyl)prop-2-en-1-one
CID 70156537
N-(6-formyl-5-methoxy-1,3-benzodioxol-4-yl)acetamide
CID 84798418
(E)-3-(1,3-benzodioxol-5-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 10291089

Frequently Asked Questions

What is the IUPAC name of N-[7-methoxy-6-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]-1,3-benzodioxol-5-yl]acetamide?
The IUPAC name of N-[7-methoxy-6-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]-1,3-benzodioxol-5-yl]acetamide (CID 15986589) is N-[7-methoxy-6-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]-1,3-benzodioxol-5-yl]acetamide.
What is the SMILES notation for N-[7-methoxy-6-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]-1,3-benzodioxol-5-yl]acetamide?
The canonical SMILES for N-[7-methoxy-6-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]-1,3-benzodioxol-5-yl]acetamide is COc1ccc(C(=O)/C=C/c2c(NC(C)=O)cc3c(c2OC)OCO3)cc1.
What is the InChIKey of N-[7-methoxy-6-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]-1,3-benzodioxol-5-yl]acetamide?
The InChIKey is VQUNMIUHXHUHLT-CMDGGOBGSA-N. The full InChI is InChI=1S/C20H19NO6/c1-12(22)21-16-10-18-20(27-11-26-18)19(25-3)15(16)8-9-17(23)13-4-6-14(24-2)7-5-13/h4-10H,11H2,1-3H3,(H,21,22)/b9-8+.
What are the key properties of N-[7-methoxy-6-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]-1,3-benzodioxol-5-yl]acetamide?
N-[7-methoxy-6-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]-1,3-benzodioxol-5-yl]acetamide has a molecular weight of 369.37 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-methoxy-6-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]-1,3-benzodioxol-5-yl]acetamide is sourced from PubChem (CID 15986589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).