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

C23H17BrO5 — CID 54584777

IUPAC[4-[(E)-3-(5-bromo-4-hydroxy-2-methoxyphenyl)prop-2-enoyl]phenyl] benzoate
SMILESCOc1cc(O)c(Br)cc1/C=C/C(=O)c1ccc(OC(=O)c2ccccc2)cc1
InChIInChI=1S/C23H17BrO5/c1-28-22-14-21(26)19(24)13-17(22)9-12-20(25)15-7-10-18(11-8-15)29-23(27)16-5-3-2-4-6-16/h2-14,26H,1H3/b12-9+
InChIKeyRQXYHTXFRAPVMA-FMIVXFBMSA-N
MW453.29 g/mol
LogP5.28
Rot. Bonds6

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

[4-[(E)-3-(5-bromo-4-hydroxy-2-methoxyphenyl)prop-2-enoyl]phenyl] benzoate (PubChem CID 54584777) has the molecular formula C23H17BrO5 and a molecular weight of 453.29 g/mol. Its IUPAC name is [4-[(E)-3-(5-bromo-4-hydroxy-2-methoxyphenyl)prop-2-enoyl]phenyl] benzoate.

Molecular Properties

Compound Name[4-[(E)-3-(5-bromo-4-hydroxy-2-methoxyphenyl)prop-2-enoyl]phenyl] benzoate
PubChem CID54584777
Molecular FormulaC23H17BrO5
Molecular Weight453.29 g/mol
Exact Mass452.03
IUPAC Name[4-[(E)-3-(5-bromo-4-hydroxy-2-methoxyphenyl)prop-2-enoyl]phenyl] benzoate
SMILESCOc1cc(O)c(Br)cc1/C=C/C(=O)c1ccc(OC(=O)c2ccccc2)cc1
InChIInChI=1S/C23H17BrO5/c1-28-22-14-21(26)19(24)13-17(22)9-12-20(25)15-7-10-18(11-8-15)29-23(27)16-5-3-2-4-6-16/h2-14,26H,1H3/b12-9+
InChIKeyRQXYHTXFRAPVMA-FMIVXFBMSA-N
XLogP5.28
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.29
LogP ≤ 55.28
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
3-(4-Hydroxyphenyl)-7-hydroxy-8-bromo-chroman-4-one
CID 11956010
1-[4-[(4-Bromophenyl)methoxy]-2-hydroxyphenyl]-ethanone
CID 70692806
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
7-hydroxy-3-(4-methoxybenzoyl)-2H-chromen-2-one
CID 9551622
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

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-(5-bromo-4-hydroxy-2-methoxyphenyl)prop-2-enoyl]phenyl] benzoate?
The IUPAC name of [4-[(E)-3-(5-bromo-4-hydroxy-2-methoxyphenyl)prop-2-enoyl]phenyl] benzoate (CID 54584777) is [4-[(E)-3-(5-bromo-4-hydroxy-2-methoxyphenyl)prop-2-enoyl]phenyl] benzoate.
What is the SMILES notation for [4-[(E)-3-(5-bromo-4-hydroxy-2-methoxyphenyl)prop-2-enoyl]phenyl] benzoate?
The canonical SMILES for [4-[(E)-3-(5-bromo-4-hydroxy-2-methoxyphenyl)prop-2-enoyl]phenyl] benzoate is COc1cc(O)c(Br)cc1/C=C/C(=O)c1ccc(OC(=O)c2ccccc2)cc1.
What is the InChIKey of [4-[(E)-3-(5-bromo-4-hydroxy-2-methoxyphenyl)prop-2-enoyl]phenyl] benzoate?
The InChIKey is RQXYHTXFRAPVMA-FMIVXFBMSA-N. The full InChI is InChI=1S/C23H17BrO5/c1-28-22-14-21(26)19(24)13-17(22)9-12-20(25)15-7-10-18(11-8-15)29-23(27)16-5-3-2-4-6-16/h2-14,26H,1H3/b12-9+.
What are the key properties of [4-[(E)-3-(5-bromo-4-hydroxy-2-methoxyphenyl)prop-2-enoyl]phenyl] benzoate?
[4-[(E)-3-(5-bromo-4-hydroxy-2-methoxyphenyl)prop-2-enoyl]phenyl] benzoate has a molecular weight of 453.29 g/mol, XLogP of 5.28, 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] benzoate is sourced from PubChem (CID 54584777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).