3-[3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-4-hydroxychromen-2-one

C19H12O6 — CID 54715835

IUPAC3-[3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-4-hydroxychromen-2-one
SMILESO=C(C=Cc1ccc2c(c1)OCO2)c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C19H12O6/c20-13(7-5-11-6-8-15-16(9-11)24-10-23-15)17-18(21)12-3-1-2-4-14(12)25-19(17)22/h1-9,21H,10H2
InChIKeyATWNXRSRCRKYKH-UHFFFAOYSA-N
MW336.30 g/mol
LogP3.12
Rot. Bonds3

About 3-[3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-4-hydroxychromen-2-one

3-[3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-4-hydroxychromen-2-one (PubChem CID 54715835) has the molecular formula C19H12O6 and a molecular weight of 336.30 g/mol. Its IUPAC name is 3-[3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-4-hydroxychromen-2-one.

Molecular Properties

Compound Name3-[3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-4-hydroxychromen-2-one
PubChem CID54715835
Molecular FormulaC19H12O6
Molecular Weight336.30 g/mol
Exact Mass336.06
IUPAC Name3-[3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-4-hydroxychromen-2-one
SMILESO=C(C=Cc1ccc2c(c1)OCO2)c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C19H12O6/c20-13(7-5-11-6-8-15-16(9-11)24-10-23-15)17-18(21)12-3-1-2-4-14(12)25-19(17)22/h1-9,21H,10H2
InChIKeyATWNXRSRCRKYKH-UHFFFAOYSA-N
XLogP3.12
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.30
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
CID 135405989
3-[(E)-3-(3-ethoxyphenyl)prop-2-enoyl]-4-hydroxychromen-2-one
CID 54684783
4-hydroxy-3-[(E)-3-[3-(isocyanomethoxy)phenyl]prop-2-enoyl]chromen-2-one
CID 59008832
4-hydroxy-3-[(Z)-3-(4-pentoxyphenyl)prop-2-enoyl]chromen-2-one
CID 98365776
2-[2-(1,3-benzodioxol-5-yl)ethenyl]chromen-4-one
CID 77393328
3-[(2E,4E,5Z)-4-ethylidenehepta-2,5-dienoyl]-4-hydroxychromen-2-one
CID 143019370
(Z)-3-(1,3-benzodioxol-5-yl)-1-pyridin-2-ylprop-2-en-1-one
CID 51663355
(Z)-4-(1,3-benzodioxol-5-yl)but-3-en-2-one
CID 5385558
3-(1,3-benzodioxol-5-yl)-1-(2-nitrophenyl)prop-2-en-1-one
CID 2781212
3-(1,3-benzodioxol-5-yl)-1-(5-bromo-2-hydroxyphenyl)prop-2-en-1-one
CID 70155296
1-(1-benzofuran-2-yl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one
CID 3907215
3-(1,3-benzodioxol-5-yl)-1-(2,4-dihydroxy-6-methoxyphenyl)prop-2-en-1-one
CID 67345734

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-4-hydroxychromen-2-one?
The IUPAC name of 3-[3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-4-hydroxychromen-2-one (CID 54715835) is 3-[3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-4-hydroxychromen-2-one.
What is the SMILES notation for 3-[3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-4-hydroxychromen-2-one?
The canonical SMILES for 3-[3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-4-hydroxychromen-2-one is O=C(C=Cc1ccc2c(c1)OCO2)c1c(O)c2ccccc2oc1=O.
What is the InChIKey of 3-[3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-4-hydroxychromen-2-one?
The InChIKey is ATWNXRSRCRKYKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12O6/c20-13(7-5-11-6-8-15-16(9-11)24-10-23-15)17-18(21)12-3-1-2-4-14(12)25-19(17)22/h1-9,21H,10H2.
What are the key properties of 3-[3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-4-hydroxychromen-2-one?
3-[3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-4-hydroxychromen-2-one has a molecular weight of 336.30 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-4-hydroxychromen-2-one is sourced from PubChem (CID 54715835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).