(E)-3-(1,3-benzodioxol-5-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

C19H18O6 — CID 10291089

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(C(=O)/C=C/c2ccc3c(c2)OCO3)cc(OC)c1OC
InChIInChI=1S/C19H18O6/c1-21-17-9-13(10-18(22-2)19(17)23-3)14(20)6-4-12-5-7-15-16(8-12)25-11-24-15/h4-10H,11H2,1-3H3/b6-4+
InChIKeyJGVTZQYRMQWZQO-GQCTYLIASA-N
MW342.35 g/mol
LogP3.34
Rot. Bonds6

About (E)-3-(1,3-benzodioxol-5-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

(E)-3-(1,3-benzodioxol-5-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (PubChem CID 10291089) has the molecular formula C19H18O6 and a molecular weight of 342.35 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
PubChem CID10291089
Molecular FormulaC19H18O6
Molecular Weight342.35 g/mol
Exact Mass342.11
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(C(=O)/C=C/c2ccc3c(c2)OCO3)cc(OC)c1OC
InChIInChI=1S/C19H18O6/c1-21-17-9-13(10-18(22-2)19(17)23-3)14(20)6-4-12-5-7-15-16(8-12)25-11-24-15/h4-10H,11H2,1-3H3/b6-4+
InChIKeyJGVTZQYRMQWZQO-GQCTYLIASA-N
XLogP3.34
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N'-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-3,4,5-trimethoxybenzohydrazide
CID 2469632
(E)-1-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 8858391
[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 6125159
3-(3-hydroxy-4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 53402077
3-(1,3-benzodioxol-5-yl)-1-(2,4-dihydroxy-6-methoxyphenyl)prop-2-en-1-one
CID 67345734
3-(6-methoxynaphthalen-2-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 4815904
3-(4-bromophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 4811089
(E)-1-(7-methoxy-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 166436406
(E)-1-(1,3-benzodioxol-5-yl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 8858417
(E)-3-(1,3-benzodioxol-5-yl)-1-(4-tert-butylphenyl)prop-2-en-1-one
CID 40521779
3-(1,3-benzodioxol-5-yl)-1-[2-methoxy-4,6-bis(methoxymethoxy)phenyl]prop-2-en-1-one
CID 76771516
(E)-1-(1,3-benzodioxol-5-yl)-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-en-1-one
CID 19568924

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (CID 10291089) is (E)-3-(1,3-benzodioxol-5-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is COc1cc(C(=O)/C=C/c2ccc3c(c2)OCO3)cc(OC)c1OC.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The InChIKey is JGVTZQYRMQWZQO-GQCTYLIASA-N. The full InChI is InChI=1S/C19H18O6/c1-21-17-9-13(10-18(22-2)19(17)23-3)14(20)6-4-12-5-7-15-16(8-12)25-11-24-15/h4-10H,11H2,1-3H3/b6-4+.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
(E)-3-(1,3-benzodioxol-5-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one has a molecular weight of 342.35 g/mol, XLogP of 3.34, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzodioxol-5-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 10291089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).