4-[3-(3,5-dibromo-4-hydroxyphenyl)prop-2-enoyl]-3-hydroxy-2-methoxy-5,6-dimethylbenzoic acid

C19H16Br2O6 — CID 86599972

IUPAC4-[3-(3,5-dibromo-4-hydroxyphenyl)prop-2-enoyl]-3-hydroxy-2-methoxy-5,6-dimethylbenzoic acid
SMILESCOc1c(O)c(C(=O)C=Cc2cc(Br)c(O)c(Br)c2)c(C)c(C)c1C(=O)O
InChIInChI=1S/C19H16Br2O6/c1-8-9(2)15(19(25)26)18(27-3)17(24)14(8)13(22)5-4-10-6-11(20)16(23)12(21)7-10/h4-7,23-24H,1-3H3,(H,25,26)
InChIKeyJBJJQLDKPGVWTR-UHFFFAOYSA-N
MW500.14 g/mol
LogP4.84
Rot. Bonds5

About 4-[3-(3,5-dibromo-4-hydroxyphenyl)prop-2-enoyl]-3-hydroxy-2-methoxy-5,6-dimethylbenzoic acid

4-[3-(3,5-dibromo-4-hydroxyphenyl)prop-2-enoyl]-3-hydroxy-2-methoxy-5,6-dimethylbenzoic acid (PubChem CID 86599972) has the molecular formula C19H16Br2O6 and a molecular weight of 500.14 g/mol. Its IUPAC name is 4-[3-(3,5-dibromo-4-hydroxyphenyl)prop-2-enoyl]-3-hydroxy-2-methoxy-5,6-dimethylbenzoic acid.

Molecular Properties

Compound Name4-[3-(3,5-dibromo-4-hydroxyphenyl)prop-2-enoyl]-3-hydroxy-2-methoxy-5,6-dimethylbenzoic acid
PubChem CID86599972
Molecular FormulaC19H16Br2O6
Molecular Weight500.14 g/mol
Exact Mass497.93
IUPAC Name4-[3-(3,5-dibromo-4-hydroxyphenyl)prop-2-enoyl]-3-hydroxy-2-methoxy-5,6-dimethylbenzoic acid
SMILESCOc1c(O)c(C(=O)C=Cc2cc(Br)c(O)c(Br)c2)c(C)c(C)c1C(=O)O
InChIInChI=1S/C19H16Br2O6/c1-8-9(2)15(19(25)26)18(27-3)17(24)14(8)13(22)5-4-10-6-11(20)16(23)12(21)7-10/h4-7,23-24H,1-3H3,(H,25,26)
InChIKeyJBJJQLDKPGVWTR-UHFFFAOYSA-N
XLogP4.84
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.14
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[3-(3,5-dibromo-4-hydroxyphenyl)prop-2-enoyl]-3-hydroxy-2-methoxy-5,6-dimethylbenzoic acid with MolForge

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Related Compounds

3-hydroxy-4-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]-2-methoxy-5,6-dimethylbenzoic acid
CID 87118330
(E)-1-(2,6-dihydroxy-4-methoxy-3,5-dimethylphenyl)-3-phenylprop-2-en-1-one
CID 132536610
(E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoic acid
CID 735789
ethyl 3-(3,5-dibromo-4-hydroxyphenyl)prop-2-enoate
CID 86072917
(Z)-1-(2-hydroxy-3,4,6-trimethoxyphenyl)-3-phenylprop-2-en-1-one
CID 92529712
(E)-1-(2,6-dihydroxy-4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 5270541
3-(3,5-dibromo-4-hydroxyphenyl)-1-(4-methylthiophen-2-yl)prop-2-en-1-one
CID 69053115
(E)-1-(2,4-dihydroxy-3,6-dimethoxyphenyl)-3-phenylprop-2-en-1-one
CID 7152435
1-(5-bromo-2-hydroxy-3,4-dimethoxyphenyl)-3-phenylprop-2-en-1-one
CID 154371674
(E)-3-(4-hydroxyphenyl)-1-(2,4,6-trimethoxy-3,5-dimethylphenyl)prop-2-en-1-one
CID 169018349
(E)-1-(3-bromo-6-hydroxy-2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 11111982
4-[3-(4-chlorophenyl)prop-2-enoyl]-3-methoxy-2,6-dimethylbenzoic acid
CID 87118213

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,5-dibromo-4-hydroxyphenyl)prop-2-enoyl]-3-hydroxy-2-methoxy-5,6-dimethylbenzoic acid?
The IUPAC name of 4-[3-(3,5-dibromo-4-hydroxyphenyl)prop-2-enoyl]-3-hydroxy-2-methoxy-5,6-dimethylbenzoic acid (CID 86599972) is 4-[3-(3,5-dibromo-4-hydroxyphenyl)prop-2-enoyl]-3-hydroxy-2-methoxy-5,6-dimethylbenzoic acid.
What is the SMILES notation for 4-[3-(3,5-dibromo-4-hydroxyphenyl)prop-2-enoyl]-3-hydroxy-2-methoxy-5,6-dimethylbenzoic acid?
The canonical SMILES for 4-[3-(3,5-dibromo-4-hydroxyphenyl)prop-2-enoyl]-3-hydroxy-2-methoxy-5,6-dimethylbenzoic acid is COc1c(O)c(C(=O)C=Cc2cc(Br)c(O)c(Br)c2)c(C)c(C)c1C(=O)O.
What is the InChIKey of 4-[3-(3,5-dibromo-4-hydroxyphenyl)prop-2-enoyl]-3-hydroxy-2-methoxy-5,6-dimethylbenzoic acid?
The InChIKey is JBJJQLDKPGVWTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Br2O6/c1-8-9(2)15(19(25)26)18(27-3)17(24)14(8)13(22)5-4-10-6-11(20)16(23)12(21)7-10/h4-7,23-24H,1-3H3,(H,25,26).
What are the key properties of 4-[3-(3,5-dibromo-4-hydroxyphenyl)prop-2-enoyl]-3-hydroxy-2-methoxy-5,6-dimethylbenzoic acid?
4-[3-(3,5-dibromo-4-hydroxyphenyl)prop-2-enoyl]-3-hydroxy-2-methoxy-5,6-dimethylbenzoic acid has a molecular weight of 500.14 g/mol, XLogP of 4.84, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3,5-dibromo-4-hydroxyphenyl)prop-2-enoyl]-3-hydroxy-2-methoxy-5,6-dimethylbenzoic acid is sourced from PubChem (CID 86599972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).