[4-[(E)-3-(5-bromo-4-hydroxy-2-methoxyphenyl)prop-2-enoyl]phenyl] 4-bromobenzoate

C23H16Br2O5 — CID 54581870

IUPAC[4-[(E)-3-(5-bromo-4-hydroxy-2-methoxyphenyl)prop-2-enoyl]phenyl] 4-bromobenzoate
SMILESCOc1cc(O)c(Br)cc1/C=C/C(=O)c1ccc(OC(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C23H16Br2O5/c1-29-22-13-21(27)19(25)12-16(22)6-11-20(26)14-4-9-18(10-5-14)30-23(28)15-2-7-17(24)8-3-15/h2-13,27H,1H3/b11-6+
InChIKeyASTOROSWGJHLFE-IZZDOVSWSA-N
MW532.18 g/mol
LogP6.04
Rot. Bonds6

About [4-[(E)-3-(5-bromo-4-hydroxy-2-methoxyphenyl)prop-2-enoyl]phenyl] 4-bromobenzoate

[4-[(E)-3-(5-bromo-4-hydroxy-2-methoxyphenyl)prop-2-enoyl]phenyl] 4-bromobenzoate (PubChem CID 54581870) has the molecular formula C23H16Br2O5 and a molecular weight of 532.18 g/mol. Its IUPAC name is [4-[(E)-3-(5-bromo-4-hydroxy-2-methoxyphenyl)prop-2-enoyl]phenyl] 4-bromobenzoate.

Molecular Properties

Compound Name[4-[(E)-3-(5-bromo-4-hydroxy-2-methoxyphenyl)prop-2-enoyl]phenyl] 4-bromobenzoate
PubChem CID54581870
Molecular FormulaC23H16Br2O5
Molecular Weight532.18 g/mol
Exact Mass529.94
IUPAC Name[4-[(E)-3-(5-bromo-4-hydroxy-2-methoxyphenyl)prop-2-enoyl]phenyl] 4-bromobenzoate
SMILESCOc1cc(O)c(Br)cc1/C=C/C(=O)c1ccc(OC(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C23H16Br2O5/c1-29-22-13-21(27)19(25)12-16(22)6-11-20(26)14-4-9-18(10-5-14)30-23(28)15-2-7-17(24)8-3-15/h2-13,27H,1H3/b11-6+
InChIKeyASTOROSWGJHLFE-IZZDOVSWSA-N
XLogP6.04
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.18
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2,4,5,7-Tetrabromo-6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid
CID 11049
RM-6427
CID 9931101
7-bromo-1,3-dihydroxy-9H-xanthen-9-one
CID 37963834
Benzoic acid, 2-(4,5-dibromo-6-hydroxy-3-oxo-3H-xanthen-9-yl)-
CID 72753
1-[4-[(4-Bromophenyl)methoxy]-2-hydroxyphenyl]-ethanone
CID 70692806
3-(4-Bromophenyl)-7-hydroxy-2-oxochromene-8-carbaldehyde
CID 89548086
Ethyl 2-(2,4,5,7-tetrabromo-6-hydroxy-3-oxo-3h-xanthen-9-yl)benzoate
CID 80689
3-(4-Bromophenyl)-7-hydroxychromen-2-one
CID 5393163
8-bromo-3-hydroxy-4-methyl-6H-benzo[c]chromen-6-one
CID 9948426
6,8-dibromo-5,7-dihydroxy-2-phenyl-4H-chromen-4-one
CID 10024635
3-[2-[5-Bromo-2-[(4-methoxyphenyl)methoxy]phenyl]cyclopenten-1-yl]benzoic acid
CID 10238855
Methyl 2-(2,4,5,7-tetrabromo-3-hydroxy-6-oxoxanthen-9-yl)benzoate
CID 11621655

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-(5-bromo-4-hydroxy-2-methoxyphenyl)prop-2-enoyl]phenyl] 4-bromobenzoate?
The IUPAC name of [4-[(E)-3-(5-bromo-4-hydroxy-2-methoxyphenyl)prop-2-enoyl]phenyl] 4-bromobenzoate (CID 54581870) is [4-[(E)-3-(5-bromo-4-hydroxy-2-methoxyphenyl)prop-2-enoyl]phenyl] 4-bromobenzoate.
What is the SMILES notation for [4-[(E)-3-(5-bromo-4-hydroxy-2-methoxyphenyl)prop-2-enoyl]phenyl] 4-bromobenzoate?
The canonical SMILES for [4-[(E)-3-(5-bromo-4-hydroxy-2-methoxyphenyl)prop-2-enoyl]phenyl] 4-bromobenzoate is COc1cc(O)c(Br)cc1/C=C/C(=O)c1ccc(OC(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of [4-[(E)-3-(5-bromo-4-hydroxy-2-methoxyphenyl)prop-2-enoyl]phenyl] 4-bromobenzoate?
The InChIKey is ASTOROSWGJHLFE-IZZDOVSWSA-N. The full InChI is InChI=1S/C23H16Br2O5/c1-29-22-13-21(27)19(25)12-16(22)6-11-20(26)14-4-9-18(10-5-14)30-23(28)15-2-7-17(24)8-3-15/h2-13,27H,1H3/b11-6+.
What are the key properties of [4-[(E)-3-(5-bromo-4-hydroxy-2-methoxyphenyl)prop-2-enoyl]phenyl] 4-bromobenzoate?
[4-[(E)-3-(5-bromo-4-hydroxy-2-methoxyphenyl)prop-2-enoyl]phenyl] 4-bromobenzoate has a molecular weight of 532.18 g/mol, XLogP of 6.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-(5-bromo-4-hydroxy-2-methoxyphenyl)prop-2-enoyl]phenyl] 4-bromobenzoate is sourced from PubChem (CID 54581870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).