3-(1,3-benzodioxol-5-yl)-1-[2-methoxy-4,6-bis(methoxymethoxy)phenyl]prop-2-en-1-one

C21H22O8 — CID 76771516

IUPAC3-(1,3-benzodioxol-5-yl)-1-[2-methoxy-4,6-bis(methoxymethoxy)phenyl]prop-2-en-1-one
SMILESCOCOc1cc(OC)c(C(=O)C=Cc2ccc3c(c2)OCO3)c(OCOC)c1
InChIInChI=1S/C21H22O8/c1-23-11-26-15-9-19(25-3)21(20(10-15)27-12-24-2)16(22)6-4-14-5-7-17-18(8-14)29-13-28-17/h4-10H,11-13H2,1-3H3
InChIKeyQAVZMURJVFMGKJ-UHFFFAOYSA-N
MW402.40 g/mol
LogP3.29
Rot. Bonds10

About 3-(1,3-benzodioxol-5-yl)-1-[2-methoxy-4,6-bis(methoxymethoxy)phenyl]prop-2-en-1-one

3-(1,3-benzodioxol-5-yl)-1-[2-methoxy-4,6-bis(methoxymethoxy)phenyl]prop-2-en-1-one (PubChem CID 76771516) has the molecular formula C21H22O8 and a molecular weight of 402.40 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-1-[2-methoxy-4,6-bis(methoxymethoxy)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-1-[2-methoxy-4,6-bis(methoxymethoxy)phenyl]prop-2-en-1-one
PubChem CID76771516
Molecular FormulaC21H22O8
Molecular Weight402.40 g/mol
Exact Mass402.13
IUPAC Name3-(1,3-benzodioxol-5-yl)-1-[2-methoxy-4,6-bis(methoxymethoxy)phenyl]prop-2-en-1-one
SMILESCOCOc1cc(OC)c(C(=O)C=Cc2ccc3c(c2)OCO3)c(OCOC)c1
InChIInChI=1S/C21H22O8/c1-23-11-26-15-9-19(25-3)21(20(10-15)27-12-24-2)16(22)6-4-14-5-7-17-18(8-14)29-13-28-17/h4-10H,11-13H2,1-3H3
InChIKeyQAVZMURJVFMGKJ-UHFFFAOYSA-N
XLogP3.29
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.40
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(1,3-benzodioxol-5-yl)-1-[2-(2-bromoethoxy)-4,6-bis(methoxymethoxy)phenyl]prop-2-en-1-one
CID 46933331
(E)-1-[2-methoxy-4,6-bis(methoxymethoxy)phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 58379473
3-(1,3-benzodioxol-5-yl)-1-(2,4-dihydroxy-6-methoxyphenyl)prop-2-en-1-one
CID 67345734
2-[2-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-3,5-bis(2-nitrooxyethoxy)phenoxy]ethyl nitrate
CID 46933474
(E)-3-(1,3-benzodioxol-5-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 10291089
(E)-3-(1,3-benzodioxol-5-yl)-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one
CID 6212271
3-(1,3-benzodioxol-5-yl)-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one
CID 4785911
(E)-3-(3-fluorophenyl)-1-[4-methoxy-2,6-bis(methoxymethoxy)phenyl]prop-2-en-1-one
CID 167445564
3-(1,3-benzodioxol-5-yl)-1-(7-methoxy-2,2-dimethyl-5-nitrosochromen-6-yl)prop-2-en-1-one
CID 123501962
(E)-1-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 8858391
3-(1,3-benzodioxol-5-yl)-1-(2-hydroxy-5-methoxyphenyl)prop-2-en-1-one
CID 70154614
(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-[4-(methoxymethoxy)phenyl]prop-2-enamide
CID 110497187

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-[2-methoxy-4,6-bis(methoxymethoxy)phenyl]prop-2-en-1-one?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-[2-methoxy-4,6-bis(methoxymethoxy)phenyl]prop-2-en-1-one (CID 76771516) is 3-(1,3-benzodioxol-5-yl)-1-[2-methoxy-4,6-bis(methoxymethoxy)phenyl]prop-2-en-1-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-1-[2-methoxy-4,6-bis(methoxymethoxy)phenyl]prop-2-en-1-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-1-[2-methoxy-4,6-bis(methoxymethoxy)phenyl]prop-2-en-1-one is COCOc1cc(OC)c(C(=O)C=Cc2ccc3c(c2)OCO3)c(OCOC)c1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-1-[2-methoxy-4,6-bis(methoxymethoxy)phenyl]prop-2-en-1-one?
The InChIKey is QAVZMURJVFMGKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O8/c1-23-11-26-15-9-19(25-3)21(20(10-15)27-12-24-2)16(22)6-4-14-5-7-17-18(8-14)29-13-28-17/h4-10H,11-13H2,1-3H3.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-1-[2-methoxy-4,6-bis(methoxymethoxy)phenyl]prop-2-en-1-one?
3-(1,3-benzodioxol-5-yl)-1-[2-methoxy-4,6-bis(methoxymethoxy)phenyl]prop-2-en-1-one has a molecular weight of 402.40 g/mol, XLogP of 3.29, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-1-[2-methoxy-4,6-bis(methoxymethoxy)phenyl]prop-2-en-1-one is sourced from PubChem (CID 76771516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).