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

C25H21NO5 — CID 9448951

IUPAC(E)-2-benzoyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methoxyphenyl)prop-2-enamide
SMILESCOc1ccccc1/C=C(/C(=O)Nc1ccc2c(c1)OCCO2)C(=O)c1ccccc1
InChIInChI=1S/C25H21NO5/c1-29-21-10-6-5-9-18(21)15-20(24(27)17-7-3-2-4-8-17)25(28)26-19-11-12-22-23(16-19)31-14-13-30-22/h2-12,15-16H,13-14H2,1H3,(H,26,28)/b20-15+
InChIKeyDDEVCQRWRLOEQE-HMMYKYKNSA-N
MW415.45 g/mol
LogP4.37
Rot. Bonds6

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

(E)-2-benzoyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methoxyphenyl)prop-2-enamide (PubChem CID 9448951) has the molecular formula C25H21NO5 and a molecular weight of 415.45 g/mol. Its IUPAC name is (E)-2-benzoyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-benzoyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methoxyphenyl)prop-2-enamide
PubChem CID9448951
Molecular FormulaC25H21NO5
Molecular Weight415.45 g/mol
Exact Mass415.14
IUPAC Name(E)-2-benzoyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methoxyphenyl)prop-2-enamide
SMILESCOc1ccccc1/C=C(/C(=O)Nc1ccc2c(c1)OCCO2)C(=O)c1ccccc1
InChIInChI=1S/C25H21NO5/c1-29-21-10-6-5-9-18(21)15-20(24(27)17-7-3-2-4-8-17)25(28)26-19-11-12-22-23(16-19)31-14-13-30-22/h2-12,15-16H,13-14H2,1H3,(H,26,28)/b20-15+
InChIKeyDDEVCQRWRLOEQE-HMMYKYKNSA-N
XLogP4.37
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(E)-2-benzoyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 9448952
(E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,3-dimethoxyphenyl)prop-2-enamide
CID 2085926
(Z)-3-(2-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenylprop-2-enamide
CID 1290804
N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-methoxy-2-(2-methoxyphenyl)ethyl]oxamide
CID 90598239
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopropanamide
CID 82127722
(E)-2-benzoyl-3-(3-ethoxy-2-methoxyphenyl)-N-phenylprop-2-enamide
CID 9448944
(E)-2-benzoyl-3-(3-hydroxy-4-methoxyphenyl)-N-(3-methoxyphenyl)prop-2-enamide
CID 9448911
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methoxy-4-phenylmethoxybenzamide
CID 8702201
N-[(E)-3-[3-[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19309122
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-2,6-dimethoxybenzamide
CID 110370532
N-[(E)-3-[4-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-oxopropyl]sulfanylanilino]-1-[5-(2-methoxyphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide
CID 23101765
N-(3,4-dimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 841491

Frequently Asked Questions

What is the IUPAC name of (E)-2-benzoyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-2-benzoyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methoxyphenyl)prop-2-enamide (CID 9448951) is (E)-2-benzoyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-benzoyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-2-benzoyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methoxyphenyl)prop-2-enamide is COc1ccccc1/C=C(/C(=O)Nc1ccc2c(c1)OCCO2)C(=O)c1ccccc1.
What is the InChIKey of (E)-2-benzoyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methoxyphenyl)prop-2-enamide?
The InChIKey is DDEVCQRWRLOEQE-HMMYKYKNSA-N. The full InChI is InChI=1S/C25H21NO5/c1-29-21-10-6-5-9-18(21)15-20(24(27)17-7-3-2-4-8-17)25(28)26-19-11-12-22-23(16-19)31-14-13-30-22/h2-12,15-16H,13-14H2,1H3,(H,26,28)/b20-15+.
What are the key properties of (E)-2-benzoyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methoxyphenyl)prop-2-enamide?
(E)-2-benzoyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methoxyphenyl)prop-2-enamide has a molecular weight of 415.45 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-benzoyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 9448951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).