(E)-3-(4-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide

C21H23NO3 — CID 11336651

IUPAC(E)-3-(4-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
SMILESCCCCc1ccc(/C=C/C(=O)Nc2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C21H23NO3/c1-2-3-4-16-5-7-17(8-6-16)9-12-21(23)22-18-10-11-19-20(15-18)25-14-13-24-19/h5-12,15H,2-4,13-14H2,1H3,(H,22,23)/b12-9+
InChIKeyOOZQERIPPMVBFT-FMIVXFBMSA-N
MW337.42 g/mol
LogP4.45
Rot. Bonds6

About (E)-3-(4-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide

(E)-3-(4-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide (PubChem CID 11336651) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is (E)-3-(4-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
PubChem CID11336651
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC Name(E)-3-(4-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
SMILESCCCCc1ccc(/C=C/C(=O)Nc2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C21H23NO3/c1-2-3-4-16-5-7-17(8-6-16)9-12-21(23)22-18-10-11-19-20(15-18)25-14-13-24-19/h5-12,15H,2-4,13-14H2,1H3,(H,22,23)/b12-9+
InChIKeyOOZQERIPPMVBFT-FMIVXFBMSA-N
XLogP4.45
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 54.45
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide?
The IUPAC name of (E)-3-(4-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide (CID 11336651) is (E)-3-(4-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(4-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(4-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide is CCCCc1ccc(/C=C/C(=O)Nc2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of (E)-3-(4-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide?
The InChIKey is OOZQERIPPMVBFT-FMIVXFBMSA-N. The full InChI is InChI=1S/C21H23NO3/c1-2-3-4-16-5-7-17(8-6-16)9-12-21(23)22-18-10-11-19-20(15-18)25-14-13-24-19/h5-12,15H,2-4,13-14H2,1H3,(H,22,23)/b12-9+.
What are the key properties of (E)-3-(4-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide?
(E)-3-(4-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide has a molecular weight of 337.42 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide is sourced from PubChem (CID 11336651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).