6-bromo-3-[3-(2-methoxyphenyl)prop-2-enoyl]chromen-2-one

C19H13BrO4 — CID 4001987

IUPAC6-bromo-3-[3-(2-methoxyphenyl)prop-2-enoyl]chromen-2-one
SMILESCOc1ccccc1C=CC(=O)c1cc2cc(Br)ccc2oc1=O
InChIInChI=1S/C19H13BrO4/c1-23-17-5-3-2-4-12(17)6-8-16(21)15-11-13-10-14(20)7-9-18(13)24-19(15)22/h2-11H,1H3
InChIKeyHWSNHIGZWAPJQU-UHFFFAOYSA-N
MW385.21 g/mol
LogP4.46
Rot. Bonds4

About 6-bromo-3-[3-(2-methoxyphenyl)prop-2-enoyl]chromen-2-one

6-bromo-3-[3-(2-methoxyphenyl)prop-2-enoyl]chromen-2-one (PubChem CID 4001987) has the molecular formula C19H13BrO4 and a molecular weight of 385.21 g/mol. Its IUPAC name is 6-bromo-3-[3-(2-methoxyphenyl)prop-2-enoyl]chromen-2-one.

Molecular Properties

Compound Name6-bromo-3-[3-(2-methoxyphenyl)prop-2-enoyl]chromen-2-one
PubChem CID4001987
Molecular FormulaC19H13BrO4
Molecular Weight385.21 g/mol
Exact Mass384.00
IUPAC Name6-bromo-3-[3-(2-methoxyphenyl)prop-2-enoyl]chromen-2-one
SMILESCOc1ccccc1C=CC(=O)c1cc2cc(Br)ccc2oc1=O
InChIInChI=1S/C19H13BrO4/c1-23-17-5-3-2-4-12(17)6-8-16(21)15-11-13-10-14(20)7-9-18(13)24-19(15)22/h2-11H,1H3
InChIKeyHWSNHIGZWAPJQU-UHFFFAOYSA-N
XLogP4.46
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.21
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[3-(2,4,5-trimethoxyphenyl)prop-2-enoyl]chromen-2-one
CID 4670842
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CID 6181512
5-bromo-2-hydroxy-3-[3-(2-methoxyphenyl)prop-2-enoyl]cyclohepta-2,4,6-trien-1-one
CID 71966517
7-(diethylamino)-3-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]chromen-2-one
CID 102079905
6-bromo-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]chromen-2-one
CID 1043849
6-bromo-3-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]chromen-2-one
CID 100614180
6-bromo-3-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]chromen-2-one
CID 91969592
[2-[3-(2-methoxyphenyl)prop-2-enoyl]phenyl] acetate
CID 71385450
7-bromo-3-[(E)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-enoyl]chromen-2-one
CID 122194605
(E)-1-(5-bromo-2,4-dihydroxyphenyl)-3-(2-methoxyphenyl)prop-2-en-1-one
CID 6447965
3-[(E)-3-[2-(dimethylamino)phenyl]prop-2-enoyl]chromen-2-one
CID 22365756
6,8-dibromo-3-[(E)-3-(2-chlorophenyl)prop-2-enoyl]chromen-2-one
CID 42533826

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[3-(2-methoxyphenyl)prop-2-enoyl]chromen-2-one?
The IUPAC name of 6-bromo-3-[3-(2-methoxyphenyl)prop-2-enoyl]chromen-2-one (CID 4001987) is 6-bromo-3-[3-(2-methoxyphenyl)prop-2-enoyl]chromen-2-one.
What is the SMILES notation for 6-bromo-3-[3-(2-methoxyphenyl)prop-2-enoyl]chromen-2-one?
The canonical SMILES for 6-bromo-3-[3-(2-methoxyphenyl)prop-2-enoyl]chromen-2-one is COc1ccccc1C=CC(=O)c1cc2cc(Br)ccc2oc1=O.
What is the InChIKey of 6-bromo-3-[3-(2-methoxyphenyl)prop-2-enoyl]chromen-2-one?
The InChIKey is HWSNHIGZWAPJQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrO4/c1-23-17-5-3-2-4-12(17)6-8-16(21)15-11-13-10-14(20)7-9-18(13)24-19(15)22/h2-11H,1H3.
What are the key properties of 6-bromo-3-[3-(2-methoxyphenyl)prop-2-enoyl]chromen-2-one?
6-bromo-3-[3-(2-methoxyphenyl)prop-2-enoyl]chromen-2-one has a molecular weight of 385.21 g/mol, XLogP of 4.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[3-(2-methoxyphenyl)prop-2-enoyl]chromen-2-one is sourced from PubChem (CID 4001987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).