6-bromo-3-[3-(2,4,5-trimethoxyphenyl)prop-2-enoyl]chromen-2-one

C21H17BrO6 — CID 4670842

IUPAC6-bromo-3-[3-(2,4,5-trimethoxyphenyl)prop-2-enoyl]chromen-2-one
SMILESCOc1cc(OC)c(OC)cc1C=CC(=O)c1cc2cc(Br)ccc2oc1=O
InChIInChI=1S/C21H17BrO6/c1-25-18-11-20(27-3)19(26-2)10-12(18)4-6-16(23)15-9-13-8-14(22)5-7-17(13)28-21(15)24/h4-11H,1-3H3
InChIKeyJYBQPHKUJDBQDS-UHFFFAOYSA-N
MW445.27 g/mol
LogP4.48
Rot. Bonds6

About 6-bromo-3-[3-(2,4,5-trimethoxyphenyl)prop-2-enoyl]chromen-2-one

6-bromo-3-[3-(2,4,5-trimethoxyphenyl)prop-2-enoyl]chromen-2-one (PubChem CID 4670842) has the molecular formula C21H17BrO6 and a molecular weight of 445.27 g/mol. Its IUPAC name is 6-bromo-3-[3-(2,4,5-trimethoxyphenyl)prop-2-enoyl]chromen-2-one.

Molecular Properties

Compound Name6-bromo-3-[3-(2,4,5-trimethoxyphenyl)prop-2-enoyl]chromen-2-one
PubChem CID4670842
Molecular FormulaC21H17BrO6
Molecular Weight445.27 g/mol
Exact Mass444.02
IUPAC Name6-bromo-3-[3-(2,4,5-trimethoxyphenyl)prop-2-enoyl]chromen-2-one
SMILESCOc1cc(OC)c(OC)cc1C=CC(=O)c1cc2cc(Br)ccc2oc1=O
InChIInChI=1S/C21H17BrO6/c1-25-18-11-20(27-3)19(26-2)10-12(18)4-6-16(23)15-9-13-8-14(22)5-7-17(13)28-21(15)24/h4-11H,1-3H3
InChIKeyJYBQPHKUJDBQDS-UHFFFAOYSA-N
XLogP4.48
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.27
LogP ≤ 54.48
H-Bond Donors ≤ 50
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

6-bromo-3-[(E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoyl]chromen-2-one
CID 6181512
6-bromo-3-[3-(2-methoxyphenyl)prop-2-enoyl]chromen-2-one
CID 4001987
6-bromo-3-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]chromen-2-one
CID 91969592
6-bromo-3-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]chromen-2-one
CID 100614180
7-bromo-3-[(E)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-enoyl]chromen-2-one
CID 122194605
5-bromo-2-hydroxy-3-[3-(2-methoxyphenyl)prop-2-enoyl]cyclohepta-2,4,6-trien-1-one
CID 71966517
6-bromo-3-[(E)-3-[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]prop-2-enoyl]chromen-2-one chloride
CID 71457731
6-bromo-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]chromen-2-one
CID 1043849
ethyl 6-bromo-2-oxochromene-3-carboxylate
CID 691747
3-(4-bromobenzoyl)-6-methoxychromen-2-one
CID 141458884
6-bromo-N-(5-tert-butyl-2-methoxyphenyl)-2-oxochromene-3-carboxamide
CID 2102409
(E)-1-(2,5-dimethoxyphenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 7515331

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[3-(2,4,5-trimethoxyphenyl)prop-2-enoyl]chromen-2-one?
The IUPAC name of 6-bromo-3-[3-(2,4,5-trimethoxyphenyl)prop-2-enoyl]chromen-2-one (CID 4670842) is 6-bromo-3-[3-(2,4,5-trimethoxyphenyl)prop-2-enoyl]chromen-2-one.
What is the SMILES notation for 6-bromo-3-[3-(2,4,5-trimethoxyphenyl)prop-2-enoyl]chromen-2-one?
The canonical SMILES for 6-bromo-3-[3-(2,4,5-trimethoxyphenyl)prop-2-enoyl]chromen-2-one is COc1cc(OC)c(OC)cc1C=CC(=O)c1cc2cc(Br)ccc2oc1=O.
What is the InChIKey of 6-bromo-3-[3-(2,4,5-trimethoxyphenyl)prop-2-enoyl]chromen-2-one?
The InChIKey is JYBQPHKUJDBQDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrO6/c1-25-18-11-20(27-3)19(26-2)10-12(18)4-6-16(23)15-9-13-8-14(22)5-7-17(13)28-21(15)24/h4-11H,1-3H3.
What are the key properties of 6-bromo-3-[3-(2,4,5-trimethoxyphenyl)prop-2-enoyl]chromen-2-one?
6-bromo-3-[3-(2,4,5-trimethoxyphenyl)prop-2-enoyl]chromen-2-one has a molecular weight of 445.27 g/mol, XLogP of 4.48, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[3-(2,4,5-trimethoxyphenyl)prop-2-enoyl]chromen-2-one is sourced from PubChem (CID 4670842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).