(E)-3-[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]prop-2-enamide

C17H15NO4 — CID 170878016

IUPAC(E)-3-[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]prop-2-enamide
SMILESNC(=O)/C=C/c1ccc(OCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C17H15NO4/c18-17(19)8-4-12-1-5-14(6-2-12)20-10-13-3-7-15-16(9-13)22-11-21-15/h1-9H,10-11H2,(H2,18,19)/b8-4+
InChIKeyWRBGDWQOMZLZLA-XBXARRHUSA-N
MW297.31 g/mol
LogP2.49
Rot. Bonds5

About (E)-3-[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]prop-2-enamide

(E)-3-[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]prop-2-enamide (PubChem CID 170878016) has the molecular formula C17H15NO4 and a molecular weight of 297.31 g/mol. Its IUPAC name is (E)-3-[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]prop-2-enamide
PubChem CID170878016
Molecular FormulaC17H15NO4
Molecular Weight297.31 g/mol
Exact Mass297.10
IUPAC Name(E)-3-[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]prop-2-enamide
SMILESNC(=O)/C=C/c1ccc(OCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C17H15NO4/c18-17(19)8-4-12-1-5-14(6-2-12)20-10-13-3-7-15-16(9-13)22-11-21-15/h1-9H,10-11H2,(H2,18,19)/b8-4+
InChIKeyWRBGDWQOMZLZLA-XBXARRHUSA-N
XLogP2.49
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)but-3-en-2-one
CID 59296766
3-[4-[(3-chlorophenyl)methoxy]phenyl]prop-2-enamide
CID 175884852
(E)-3-[4-[(3-fluorophenyl)methoxy]phenyl]prop-2-enamide
CID 22476623
(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-[4-(methoxymethoxy)phenyl]prop-2-enamide
CID 110497187
(5E)-5-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 87224616
2-(1,3-benzodioxol-5-ylmethoxy)-4-methoxybenzamide
CID 18166105
3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 169481919
2-(1,3-benzodioxol-5-yl)-N-[(E)-[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide
CID 21379887
(E)-1-(1,3-benzodioxol-5-yl)-3-(4-butoxyphenyl)prop-2-en-1-one
CID 17370249
benzyl 3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 5136102
(E)-3-[4-[(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)oxymethyl]phenyl]prop-2-enamide
CID 155181144
2-[4-[(E)-3-amino-3-oxoprop-1-enyl]phenoxy]acetic acid
CID 170876536

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]prop-2-enamide (CID 170878016) is (E)-3-[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]prop-2-enamide is NC(=O)/C=C/c1ccc(OCc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of (E)-3-[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]prop-2-enamide?
The InChIKey is WRBGDWQOMZLZLA-XBXARRHUSA-N. The full InChI is InChI=1S/C17H15NO4/c18-17(19)8-4-12-1-5-14(6-2-12)20-10-13-3-7-15-16(9-13)22-11-21-15/h1-9H,10-11H2,(H2,18,19)/b8-4+.
What are the key properties of (E)-3-[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]prop-2-enamide?
(E)-3-[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]prop-2-enamide has a molecular weight of 297.31 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]prop-2-enamide is sourced from PubChem (CID 170878016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).