5,7-dibromo-2-hydroxy-3-[(Z)-3-(3-methylphenyl)prop-2-enoyl]cyclohepta-2,4,6-trien-1-one

C17H12Br2O3 — CID 136736977

IUPAC5,7-dibromo-2-hydroxy-3-[(Z)-3-(3-methylphenyl)prop-2-enoyl]cyclohepta-2,4,6-trien-1-one
SMILESCc1cccc(/C=C\C(=O)c2cc(Br)cc(Br)c(=O)c2O)c1
InChIInChI=1S/C17H12Br2O3/c1-10-3-2-4-11(7-10)5-6-15(20)13-8-12(18)9-14(19)17(22)16(13)21/h2-9H,1H3,(H,21,22)/b6-5-
InChIKeyCWWYYQVEMJZDJJ-WAYWQWQTSA-N
MW424.09 g/mol
LogP4.48
Rot. Bonds3

About 5,7-dibromo-2-hydroxy-3-[(Z)-3-(3-methylphenyl)prop-2-enoyl]cyclohepta-2,4,6-trien-1-one

5,7-dibromo-2-hydroxy-3-[(Z)-3-(3-methylphenyl)prop-2-enoyl]cyclohepta-2,4,6-trien-1-one (PubChem CID 136736977) has the molecular formula C17H12Br2O3 and a molecular weight of 424.09 g/mol. Its IUPAC name is 5,7-dibromo-2-hydroxy-3-[(Z)-3-(3-methylphenyl)prop-2-enoyl]cyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name5,7-dibromo-2-hydroxy-3-[(Z)-3-(3-methylphenyl)prop-2-enoyl]cyclohepta-2,4,6-trien-1-one
PubChem CID136736977
Molecular FormulaC17H12Br2O3
Molecular Weight424.09 g/mol
Exact Mass421.92
IUPAC Name5,7-dibromo-2-hydroxy-3-[(Z)-3-(3-methylphenyl)prop-2-enoyl]cyclohepta-2,4,6-trien-1-one
SMILESCc1cccc(/C=C\C(=O)c2cc(Br)cc(Br)c(=O)c2O)c1
InChIInChI=1S/C17H12Br2O3/c1-10-3-2-4-11(7-10)5-6-15(20)13-8-12(18)9-14(19)17(22)16(13)21/h2-9H,1H3,(H,21,22)/b6-5-
InChIKeyCWWYYQVEMJZDJJ-WAYWQWQTSA-N
XLogP4.48
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.09
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(3,5-dibromo-2-hydroxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 12680387
(Z)-1-(3,5-dibromo-2-hydroxyphenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 159272302
3-[(E)-3-(3-bromophenyl)prop-2-enoyl]-2-hydroxycyclohepta-2,4,6-trien-1-one
CID 24824993
1-(5-bromo-2-hydroxyphenyl)-3-(3-chlorophenyl)prop-2-en-1-one
CID 67174273
(E)-1-(2-hydroxy-4-methylphenyl)-3-(3-hydroxyphenyl)prop-2-en-1-one
CID 100958822
N-[4-hydroxy-3-[(E)-3-(3-methylphenyl)prop-2-enoyl]phenyl]acetamide
CID 39735032
(E)-1-(3,5-dibromo-2-hydroxyphenyl)-3-[4-(diethylamino)phenyl]prop-2-en-1-one
CID 52920861
(E)-3-(3-bromophenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 6282407
(E)-1-(3-bromo-2-hydroxy-5-methylphenyl)-3-(4-chlorophenyl)prop-2-en-1-one
CID 11501219
(E)-1-(2-methylphenyl)-3-[3-[(E)-3-(2-methylphenyl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
CID 58692940
1-(5-bromo-2-hydroxy-3,4-dimethoxyphenyl)-3-phenylprop-2-en-1-one
CID 154371674
1-methyl-3-[(E)-2-(3-methylphenyl)ethenyl]benzene
CID 12625550

Frequently Asked Questions

What is the IUPAC name of 5,7-dibromo-2-hydroxy-3-[(Z)-3-(3-methylphenyl)prop-2-enoyl]cyclohepta-2,4,6-trien-1-one?
The IUPAC name of 5,7-dibromo-2-hydroxy-3-[(Z)-3-(3-methylphenyl)prop-2-enoyl]cyclohepta-2,4,6-trien-1-one (CID 136736977) is 5,7-dibromo-2-hydroxy-3-[(Z)-3-(3-methylphenyl)prop-2-enoyl]cyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 5,7-dibromo-2-hydroxy-3-[(Z)-3-(3-methylphenyl)prop-2-enoyl]cyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 5,7-dibromo-2-hydroxy-3-[(Z)-3-(3-methylphenyl)prop-2-enoyl]cyclohepta-2,4,6-trien-1-one is Cc1cccc(/C=C\C(=O)c2cc(Br)cc(Br)c(=O)c2O)c1.
What is the InChIKey of 5,7-dibromo-2-hydroxy-3-[(Z)-3-(3-methylphenyl)prop-2-enoyl]cyclohepta-2,4,6-trien-1-one?
The InChIKey is CWWYYQVEMJZDJJ-WAYWQWQTSA-N. The full InChI is InChI=1S/C17H12Br2O3/c1-10-3-2-4-11(7-10)5-6-15(20)13-8-12(18)9-14(19)17(22)16(13)21/h2-9H,1H3,(H,21,22)/b6-5-.
What are the key properties of 5,7-dibromo-2-hydroxy-3-[(Z)-3-(3-methylphenyl)prop-2-enoyl]cyclohepta-2,4,6-trien-1-one?
5,7-dibromo-2-hydroxy-3-[(Z)-3-(3-methylphenyl)prop-2-enoyl]cyclohepta-2,4,6-trien-1-one has a molecular weight of 424.09 g/mol, XLogP of 4.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dibromo-2-hydroxy-3-[(Z)-3-(3-methylphenyl)prop-2-enoyl]cyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 136736977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).