(E)-3-[5-[(3,5-dimethylphenoxy)methyl]furan-2-yl]prop-2-enamide

C16H17NO3 — CID 170877481

IUPAC(E)-3-[5-[(3,5-dimethylphenoxy)methyl]furan-2-yl]prop-2-enamide
SMILESCc1cc(C)cc(OCc2ccc(/C=C/C(N)=O)o2)c1
InChIInChI=1S/C16H17NO3/c1-11-7-12(2)9-15(8-11)19-10-14-4-3-13(20-14)5-6-16(17)18/h3-9H,10H2,1-2H3,(H2,17,18)/b6-5+
InChIKeyGLROQXPAHODRBT-AATRIKPKSA-N
MW271.32 g/mol
LogP2.97
Rot. Bonds5

About (E)-3-[5-[(3,5-dimethylphenoxy)methyl]furan-2-yl]prop-2-enamide

(E)-3-[5-[(3,5-dimethylphenoxy)methyl]furan-2-yl]prop-2-enamide (PubChem CID 170877481) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is (E)-3-[5-[(3,5-dimethylphenoxy)methyl]furan-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-[(3,5-dimethylphenoxy)methyl]furan-2-yl]prop-2-enamide
PubChem CID170877481
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Name(E)-3-[5-[(3,5-dimethylphenoxy)methyl]furan-2-yl]prop-2-enamide
SMILESCc1cc(C)cc(OCc2ccc(/C=C/C(N)=O)o2)c1
InChIInChI=1S/C16H17NO3/c1-11-7-12(2)9-15(8-11)19-10-14-4-3-13(20-14)5-6-16(17)18/h3-9H,10H2,1-2H3,(H2,17,18)/b6-5+
InChIKeyGLROQXPAHODRBT-AATRIKPKSA-N
XLogP2.97
TPSA65.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 52.97
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

1-cyclopropyl-3-[5-[(3,5-dimethylphenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 4776110
(Z)-1-cyclopropyl-3-[5-[(3,5-dimethylphenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19581037
(E)-3-[5-[(3,5-dimethylphenoxy)methyl]furan-2-yl]-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one
CID 19558531
(Z)-3-[5-[(4-propan-2-ylphenoxy)methyl]furan-2-yl]prop-2-enamide
CID 170877458
5-[(3,5-dimethylphenoxy)methyl]furan-2-carbaldehyde
CID 7019247
3-[5-[(3,5-dimethylphenoxy)methyl]furan-2-yl]-1-(2-methylpyrazol-3-yl)prop-2-en-1-one
CID 4867023
3-[5-[(2-chloro-6-methylphenoxy)methyl]furan-2-yl]prop-2-enamide
CID 165351483
(E)-3-[5-(hydroxymethyl)furan-2-yl]prop-2-enamide
CID 55266499
5-[(3,5-dimethylphenoxy)methyl]furan-2-carboxylic acid
CID 725878
1-[5-[(3,5-dimethylphenoxy)methyl]furan-2-yl]-N-methylmethanamine
CID 62453412
(E)-1-(2,5-dimethylthiophen-3-yl)-3-[5-(phenoxymethyl)furan-2-yl]prop-2-en-1-one
CID 19558594
5-[(3,5-dimethylphenoxy)methyl]-N-ethylfuran-2-carboxamide
CID 19463410

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[(3,5-dimethylphenoxy)methyl]furan-2-yl]prop-2-enamide?
The IUPAC name of (E)-3-[5-[(3,5-dimethylphenoxy)methyl]furan-2-yl]prop-2-enamide (CID 170877481) is (E)-3-[5-[(3,5-dimethylphenoxy)methyl]furan-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-[5-[(3,5-dimethylphenoxy)methyl]furan-2-yl]prop-2-enamide?
The canonical SMILES for (E)-3-[5-[(3,5-dimethylphenoxy)methyl]furan-2-yl]prop-2-enamide is Cc1cc(C)cc(OCc2ccc(/C=C/C(N)=O)o2)c1.
What is the InChIKey of (E)-3-[5-[(3,5-dimethylphenoxy)methyl]furan-2-yl]prop-2-enamide?
The InChIKey is GLROQXPAHODRBT-AATRIKPKSA-N. The full InChI is InChI=1S/C16H17NO3/c1-11-7-12(2)9-15(8-11)19-10-14-4-3-13(20-14)5-6-16(17)18/h3-9H,10H2,1-2H3,(H2,17,18)/b6-5+.
What are the key properties of (E)-3-[5-[(3,5-dimethylphenoxy)methyl]furan-2-yl]prop-2-enamide?
(E)-3-[5-[(3,5-dimethylphenoxy)methyl]furan-2-yl]prop-2-enamide has a molecular weight of 271.32 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[(3,5-dimethylphenoxy)methyl]furan-2-yl]prop-2-enamide is sourced from PubChem (CID 170877481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).