(E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-1-(4,5-dimethoxy-2-methylphenyl)prop-2-en-1-one

C21H22O5 — CID 86902830

IUPAC(E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-1-(4,5-dimethoxy-2-methylphenyl)prop-2-en-1-one
SMILESCOc1cc(C)c(C(=O)/C=C/c2cccc3c2OCCCO3)cc1OC
InChIInChI=1S/C21H22O5/c1-14-12-19(23-2)20(24-3)13-16(14)17(22)9-8-15-6-4-7-18-21(15)26-11-5-10-25-18/h4,6-9,12-13H,5,10-11H2,1-3H3/b9-8+
InChIKeyDRUBQUFQOUGMNS-CMDGGOBGSA-N
MW354.40 g/mol
LogP4.07
Rot. Bonds5

About (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-1-(4,5-dimethoxy-2-methylphenyl)prop-2-en-1-one

(E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-1-(4,5-dimethoxy-2-methylphenyl)prop-2-en-1-one (PubChem CID 86902830) has the molecular formula C21H22O5 and a molecular weight of 354.40 g/mol. Its IUPAC name is (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-1-(4,5-dimethoxy-2-methylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-1-(4,5-dimethoxy-2-methylphenyl)prop-2-en-1-one
PubChem CID86902830
Molecular FormulaC21H22O5
Molecular Weight354.40 g/mol
Exact Mass354.15
IUPAC Name(E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-1-(4,5-dimethoxy-2-methylphenyl)prop-2-en-1-one
SMILESCOc1cc(C)c(C(=O)/C=C/c2cccc3c2OCCCO3)cc1OC
InChIInChI=1S/C21H22O5/c1-14-12-19(23-2)20(24-3)13-16(14)17(22)9-8-15-6-4-7-18-21(15)26-11-5-10-25-18/h4,6-9,12-13H,5,10-11H2,1-3H3/b9-8+
InChIKeyDRUBQUFQOUGMNS-CMDGGOBGSA-N
XLogP4.07
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 87017872
3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one
CID 103598024
(Z)-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)prop-2-enamide
CID 170876951
5-[(E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)prop-2-enoyl]-1,3-dihydroindol-2-one
CID 51087222
3-(2,3-dihydro-1,4-benzodioxin-5-yl)prop-2-enoic acid
CID 2868942
3-(4-chlorophenyl)-1-(4,5-dimethoxy-2-methylphenyl)prop-2-en-1-one
CID 4230109
1-(2,5-dimethylphenyl)-3-(2-methoxyphenyl)prop-2-en-1-one
CID 3425337
2-[(E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)prop-2-enoyl]-3-methyl-6,7-dihydro-5H-pyrrolizine-1-carbonitrile
CID 91642354
3,4-dihydro-2H-1,5-benzodioxepin-6-yl hydrogen carbonate
CID 70352465
2-[4-[(Z)-3-(2,3-dihydro-1,4-benzodioxin-5-yl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide
CID 94579763
(E)-3-(7-methoxy-1,3-benzodioxol-5-yl)-1-(2-methylphenyl)prop-2-en-1-one
CID 9448365
(E)-1-(2-methoxy-4-methylphenyl)-3-(2-methoxyphenyl)prop-2-en-1-one
CID 24561832

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-1-(4,5-dimethoxy-2-methylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-1-(4,5-dimethoxy-2-methylphenyl)prop-2-en-1-one (CID 86902830) is (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-1-(4,5-dimethoxy-2-methylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-1-(4,5-dimethoxy-2-methylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-1-(4,5-dimethoxy-2-methylphenyl)prop-2-en-1-one is COc1cc(C)c(C(=O)/C=C/c2cccc3c2OCCCO3)cc1OC.
What is the InChIKey of (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-1-(4,5-dimethoxy-2-methylphenyl)prop-2-en-1-one?
The InChIKey is DRUBQUFQOUGMNS-CMDGGOBGSA-N. The full InChI is InChI=1S/C21H22O5/c1-14-12-19(23-2)20(24-3)13-16(14)17(22)9-8-15-6-4-7-18-21(15)26-11-5-10-25-18/h4,6-9,12-13H,5,10-11H2,1-3H3/b9-8+.
What are the key properties of (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-1-(4,5-dimethoxy-2-methylphenyl)prop-2-en-1-one?
(E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-1-(4,5-dimethoxy-2-methylphenyl)prop-2-en-1-one has a molecular weight of 354.40 g/mol, XLogP of 4.07, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-1-(4,5-dimethoxy-2-methylphenyl)prop-2-en-1-one is sourced from PubChem (CID 86902830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).