(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(4-propan-2-yloxyphenyl)prop-2-en-1-one

C21H22O5 — CID 31473603

IUPAC(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(4-propan-2-yloxyphenyl)prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)c2ccc(OC(C)C)cc2)cc2c1OCCO2
InChIInChI=1S/C21H22O5/c1-14(2)26-17-7-5-16(6-8-17)18(22)9-4-15-12-19(23-3)21-20(13-15)24-10-11-25-21/h4-9,12-14H,10-11H2,1-3H3/b9-4+
InChIKeyKARVKYVIHAAQSU-RUDMXATFSA-N
MW354.40 g/mol
LogP4.15
Rot. Bonds6

About (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(4-propan-2-yloxyphenyl)prop-2-en-1-one

(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(4-propan-2-yloxyphenyl)prop-2-en-1-one (PubChem CID 31473603) has the molecular formula C21H22O5 and a molecular weight of 354.40 g/mol. Its IUPAC name is (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(4-propan-2-yloxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(4-propan-2-yloxyphenyl)prop-2-en-1-one
PubChem CID31473603
Molecular FormulaC21H22O5
Molecular Weight354.40 g/mol
Exact Mass354.15
IUPAC Name(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(4-propan-2-yloxyphenyl)prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)c2ccc(OC(C)C)cc2)cc2c1OCCO2
InChIInChI=1S/C21H22O5/c1-14(2)26-17-7-5-16(6-8-17)18(22)9-4-15-12-19(23-3)21-20(13-15)24-10-11-25-21/h4-9,12-14H,10-11H2,1-3H3/b9-4+
InChIKeyKARVKYVIHAAQSU-RUDMXATFSA-N
XLogP4.15
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 54.15
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-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 8856897
(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 52643888
3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoic acid
CID 4962069
1-(4-fluorophenyl)-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 71835331
(E)-1-(4-iodophenyl)-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 9448452
(E)-1-[4-(dimethylamino)phenyl]-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 8685229
(E)-1-(5-ethylthiophen-2-yl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-en-1-one
CID 34049102
2-[4-[(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoyl]phenoxy]propanoic acid
CID 16564074
(E)-1-(3,4-dimethylphenyl)-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 8858255
(4-cyanophenyl) (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate
CID 16559496
(E)-1-(5-chloro-2,4-dimethoxyphenyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-en-1-one
CID 31473134
(E)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-1-(4-propan-2-yloxyphenyl)prop-2-en-1-one
CID 8829771

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(4-propan-2-yloxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(4-propan-2-yloxyphenyl)prop-2-en-1-one (CID 31473603) is (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(4-propan-2-yloxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(4-propan-2-yloxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(4-propan-2-yloxyphenyl)prop-2-en-1-one is COc1cc(/C=C/C(=O)c2ccc(OC(C)C)cc2)cc2c1OCCO2.
What is the InChIKey of (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(4-propan-2-yloxyphenyl)prop-2-en-1-one?
The InChIKey is KARVKYVIHAAQSU-RUDMXATFSA-N. The full InChI is InChI=1S/C21H22O5/c1-14(2)26-17-7-5-16(6-8-17)18(22)9-4-15-12-19(23-3)21-20(13-15)24-10-11-25-21/h4-9,12-14H,10-11H2,1-3H3/b9-4+.
What are the key properties of (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(4-propan-2-yloxyphenyl)prop-2-en-1-one?
(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(4-propan-2-yloxyphenyl)prop-2-en-1-one has a molecular weight of 354.40 g/mol, XLogP of 4.15, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(4-propan-2-yloxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 31473603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).