(E)-3-(3-amino-4-methoxyphenyl)-1-(7-methoxy-1,3-benzodioxol-5-yl)-2-methylprop-2-en-1-one

C19H19NO5 — CID 87978469

IUPAC(E)-3-(3-amino-4-methoxyphenyl)-1-(7-methoxy-1,3-benzodioxol-5-yl)-2-methylprop-2-en-1-one
SMILESCOc1ccc(/C=C(\C)C(=O)c2cc(OC)c3c(c2)OCO3)cc1N
InChIInChI=1S/C19H19NO5/c1-11(6-12-4-5-15(22-2)14(20)7-12)18(21)13-8-16(23-3)19-17(9-13)24-10-25-19/h4-9H,10,20H2,1-3H3/b11-6+
InChIKeyIKFPHBSKPMQGFN-IZZDOVSWSA-N
MW341.36 g/mol
LogP3.30
Rot. Bonds5

About (E)-3-(3-amino-4-methoxyphenyl)-1-(7-methoxy-1,3-benzodioxol-5-yl)-2-methylprop-2-en-1-one

(E)-3-(3-amino-4-methoxyphenyl)-1-(7-methoxy-1,3-benzodioxol-5-yl)-2-methylprop-2-en-1-one (PubChem CID 87978469) has the molecular formula C19H19NO5 and a molecular weight of 341.36 g/mol. Its IUPAC name is (E)-3-(3-amino-4-methoxyphenyl)-1-(7-methoxy-1,3-benzodioxol-5-yl)-2-methylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3-amino-4-methoxyphenyl)-1-(7-methoxy-1,3-benzodioxol-5-yl)-2-methylprop-2-en-1-one
PubChem CID87978469
Molecular FormulaC19H19NO5
Molecular Weight341.36 g/mol
Exact Mass341.13
IUPAC Name(E)-3-(3-amino-4-methoxyphenyl)-1-(7-methoxy-1,3-benzodioxol-5-yl)-2-methylprop-2-en-1-one
SMILESCOc1ccc(/C=C(\C)C(=O)c2cc(OC)c3c(c2)OCO3)cc1N
InChIInChI=1S/C19H19NO5/c1-11(6-12-4-5-15(22-2)14(20)7-12)18(21)13-8-16(23-3)19-17(9-13)24-10-25-19/h4-9H,10,20H2,1-3H3/b11-6+
InChIKeyIKFPHBSKPMQGFN-IZZDOVSWSA-N
XLogP3.30
TPSA80.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-amino-4-methoxyphenyl)-1-(7-methoxy-1,3-benzodioxol-5-yl)-2-methylprop-2-en-1-one?
The IUPAC name of (E)-3-(3-amino-4-methoxyphenyl)-1-(7-methoxy-1,3-benzodioxol-5-yl)-2-methylprop-2-en-1-one (CID 87978469) is (E)-3-(3-amino-4-methoxyphenyl)-1-(7-methoxy-1,3-benzodioxol-5-yl)-2-methylprop-2-en-1-one.
What is the SMILES notation for (E)-3-(3-amino-4-methoxyphenyl)-1-(7-methoxy-1,3-benzodioxol-5-yl)-2-methylprop-2-en-1-one?
The canonical SMILES for (E)-3-(3-amino-4-methoxyphenyl)-1-(7-methoxy-1,3-benzodioxol-5-yl)-2-methylprop-2-en-1-one is COc1ccc(/C=C(\C)C(=O)c2cc(OC)c3c(c2)OCO3)cc1N.
What is the InChIKey of (E)-3-(3-amino-4-methoxyphenyl)-1-(7-methoxy-1,3-benzodioxol-5-yl)-2-methylprop-2-en-1-one?
The InChIKey is IKFPHBSKPMQGFN-IZZDOVSWSA-N. The full InChI is InChI=1S/C19H19NO5/c1-11(6-12-4-5-15(22-2)14(20)7-12)18(21)13-8-16(23-3)19-17(9-13)24-10-25-19/h4-9H,10,20H2,1-3H3/b11-6+.
What are the key properties of (E)-3-(3-amino-4-methoxyphenyl)-1-(7-methoxy-1,3-benzodioxol-5-yl)-2-methylprop-2-en-1-one?
(E)-3-(3-amino-4-methoxyphenyl)-1-(7-methoxy-1,3-benzodioxol-5-yl)-2-methylprop-2-en-1-one has a molecular weight of 341.36 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-amino-4-methoxyphenyl)-1-(7-methoxy-1,3-benzodioxol-5-yl)-2-methylprop-2-en-1-one is sourced from PubChem (CID 87978469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).