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

C22H23BrO8 — CID 46933331

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-1-[2-(2-bromoethoxy)-4,6-bis(methoxymethoxy)phenyl]prop-2-en-1-one
SMILESCOCOc1cc(OCCBr)c(C(=O)/C=C/c2ccc3c(c2)OCO3)c(OCOC)c1
InChIInChI=1S/C22H23BrO8/c1-25-12-28-16-10-20(27-8-7-23)22(21(11-16)29-13-26-2)17(24)5-3-15-4-6-18-19(9-15)31-14-30-18/h3-6,9-11H,7-8,12-14H2,1-2H3/b5-3+
InChIKeyLBSBCTHEONETQB-HWKANZROSA-N
MW495.32 g/mol
LogP4.05
Rot. Bonds12

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

(E)-3-(1,3-benzodioxol-5-yl)-1-[2-(2-bromoethoxy)-4,6-bis(methoxymethoxy)phenyl]prop-2-en-1-one (PubChem CID 46933331) has the molecular formula C22H23BrO8 and a molecular weight of 495.32 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-1-[2-(2-bromoethoxy)-4,6-bis(methoxymethoxy)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-1-[2-(2-bromoethoxy)-4,6-bis(methoxymethoxy)phenyl]prop-2-en-1-one
PubChem CID46933331
Molecular FormulaC22H23BrO8
Molecular Weight495.32 g/mol
Exact Mass494.06
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-1-[2-(2-bromoethoxy)-4,6-bis(methoxymethoxy)phenyl]prop-2-en-1-one
SMILESCOCOc1cc(OCCBr)c(C(=O)/C=C/c2ccc3c(c2)OCO3)c(OCOC)c1
InChIInChI=1S/C22H23BrO8/c1-25-12-28-16-10-20(27-8-7-23)22(21(11-16)29-13-26-2)17(24)5-3-15-4-6-18-19(9-15)31-14-30-18/h3-6,9-11H,7-8,12-14H2,1-2H3/b5-3+
InChIKeyLBSBCTHEONETQB-HWKANZROSA-N
XLogP4.05
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.32
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

3-(1,3-benzodioxol-5-yl)-1-[2-methoxy-4,6-bis(methoxymethoxy)phenyl]prop-2-en-1-one
CID 76771516
2-[2-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-3,5-bis(2-nitrooxyethoxy)phenoxy]ethyl nitrate
CID 46933474
(E)-1-[2-methoxy-4,6-bis(methoxymethoxy)phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 58379473
(E)-3-(1,3-benzodioxol-5-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 10291089
3-(1,3-benzodioxol-5-yl)-1-(2,4-dihydroxy-6-methoxyphenyl)prop-2-en-1-one
CID 67345734
(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-[4-(methoxymethoxy)phenyl]prop-2-enamide
CID 110497187
(Z)-4-(1,3-benzodioxol-5-yl)but-3-en-2-one
CID 5385558
(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
1-[2-hydroxy-4,6-bis(methoxymethoxy)phenyl]-3-(4-prop-2-enoxyphenyl)prop-2-en-1-one
CID 68935399
3-(1,3-benzodioxol-5-yl)-1-(2-hydroxy-5-methoxyphenyl)prop-2-en-1-one
CID 70154614
3-(1,3-benzodioxol-5-yl)-N-[2-(2-methoxyphenoxy)ethyl]prop-2-enamide
CID 2915321

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-1-[2-(2-bromoethoxy)-4,6-bis(methoxymethoxy)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-1-[2-(2-bromoethoxy)-4,6-bis(methoxymethoxy)phenyl]prop-2-en-1-one (CID 46933331) is (E)-3-(1,3-benzodioxol-5-yl)-1-[2-(2-bromoethoxy)-4,6-bis(methoxymethoxy)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-1-[2-(2-bromoethoxy)-4,6-bis(methoxymethoxy)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-1-[2-(2-bromoethoxy)-4,6-bis(methoxymethoxy)phenyl]prop-2-en-1-one is COCOc1cc(OCCBr)c(C(=O)/C=C/c2ccc3c(c2)OCO3)c(OCOC)c1.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-1-[2-(2-bromoethoxy)-4,6-bis(methoxymethoxy)phenyl]prop-2-en-1-one?
The InChIKey is LBSBCTHEONETQB-HWKANZROSA-N. The full InChI is InChI=1S/C22H23BrO8/c1-25-12-28-16-10-20(27-8-7-23)22(21(11-16)29-13-26-2)17(24)5-3-15-4-6-18-19(9-15)31-14-30-18/h3-6,9-11H,7-8,12-14H2,1-2H3/b5-3+.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-1-[2-(2-bromoethoxy)-4,6-bis(methoxymethoxy)phenyl]prop-2-en-1-one?
(E)-3-(1,3-benzodioxol-5-yl)-1-[2-(2-bromoethoxy)-4,6-bis(methoxymethoxy)phenyl]prop-2-en-1-one has a molecular weight of 495.32 g/mol, XLogP of 4.05, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzodioxol-5-yl)-1-[2-(2-bromoethoxy)-4,6-bis(methoxymethoxy)phenyl]prop-2-en-1-one is sourced from PubChem (CID 46933331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).