4-[4-[(E)-3-(5-bromo-4-hydroxy-2-methoxyphenyl)prop-2-enoyl]phenoxy]butanoic acid

C20H19BrO6 — CID 54582803

IUPAC4-[4-[(E)-3-(5-bromo-4-hydroxy-2-methoxyphenyl)prop-2-enoyl]phenoxy]butanoic acid
SMILESCOc1cc(O)c(Br)cc1/C=C/C(=O)c1ccc(OCCCC(=O)O)cc1
InChIInChI=1S/C20H19BrO6/c1-26-19-12-18(23)16(21)11-14(19)6-9-17(22)13-4-7-15(8-5-13)27-10-2-3-20(24)25/h4-9,11-12,23H,2-3,10H2,1H3,(H,24,25)/b9-6+
InChIKeyNYITZFZCGMWKIF-RMKNXTFCSA-N
MW435.27 g/mol
LogP4.30
Rot. Bonds9

About 4-[4-[(E)-3-(5-bromo-4-hydroxy-2-methoxyphenyl)prop-2-enoyl]phenoxy]butanoic acid

4-[4-[(E)-3-(5-bromo-4-hydroxy-2-methoxyphenyl)prop-2-enoyl]phenoxy]butanoic acid (PubChem CID 54582803) has the molecular formula C20H19BrO6 and a molecular weight of 435.27 g/mol. Its IUPAC name is 4-[4-[(E)-3-(5-bromo-4-hydroxy-2-methoxyphenyl)prop-2-enoyl]phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[4-[(E)-3-(5-bromo-4-hydroxy-2-methoxyphenyl)prop-2-enoyl]phenoxy]butanoic acid
PubChem CID54582803
Molecular FormulaC20H19BrO6
Molecular Weight435.27 g/mol
Exact Mass434.04
IUPAC Name4-[4-[(E)-3-(5-bromo-4-hydroxy-2-methoxyphenyl)prop-2-enoyl]phenoxy]butanoic acid
SMILESCOc1cc(O)c(Br)cc1/C=C/C(=O)c1ccc(OCCCC(=O)O)cc1
InChIInChI=1S/C20H19BrO6/c1-26-19-12-18(23)16(21)11-14(19)6-9-17(22)13-4-7-15(8-5-13)27-10-2-3-20(24)25/h4-9,11-12,23H,2-3,10H2,1H3,(H,24,25)/b9-6+
InChIKeyNYITZFZCGMWKIF-RMKNXTFCSA-N
XLogP4.30
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.27
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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
Benzoic acid, 4-(2-(2,4-dihydroxyphenyl)-2-oxoethoxy)-, methyl ester
CID 666890
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
DRAinh-A250
CID 1800733
3,5-Dibromo-4-(4-hydroxy-3-isopropylphenoxy)benzoic acid
CID 9932398
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
Ethyl 4-[2-(2,4-dihydroxyphenyl)-2-oxoethoxy]benzoate
CID 664786
6,8-dibromo-5,7-dihydroxy-2-phenyl-4H-chromen-4-one
CID 10024635

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(E)-3-(5-bromo-4-hydroxy-2-methoxyphenyl)prop-2-enoyl]phenoxy]butanoic acid?
The IUPAC name of 4-[4-[(E)-3-(5-bromo-4-hydroxy-2-methoxyphenyl)prop-2-enoyl]phenoxy]butanoic acid (CID 54582803) is 4-[4-[(E)-3-(5-bromo-4-hydroxy-2-methoxyphenyl)prop-2-enoyl]phenoxy]butanoic acid.
What is the SMILES notation for 4-[4-[(E)-3-(5-bromo-4-hydroxy-2-methoxyphenyl)prop-2-enoyl]phenoxy]butanoic acid?
The canonical SMILES for 4-[4-[(E)-3-(5-bromo-4-hydroxy-2-methoxyphenyl)prop-2-enoyl]phenoxy]butanoic acid is COc1cc(O)c(Br)cc1/C=C/C(=O)c1ccc(OCCCC(=O)O)cc1.
What is the InChIKey of 4-[4-[(E)-3-(5-bromo-4-hydroxy-2-methoxyphenyl)prop-2-enoyl]phenoxy]butanoic acid?
The InChIKey is NYITZFZCGMWKIF-RMKNXTFCSA-N. The full InChI is InChI=1S/C20H19BrO6/c1-26-19-12-18(23)16(21)11-14(19)6-9-17(22)13-4-7-15(8-5-13)27-10-2-3-20(24)25/h4-9,11-12,23H,2-3,10H2,1H3,(H,24,25)/b9-6+.
What are the key properties of 4-[4-[(E)-3-(5-bromo-4-hydroxy-2-methoxyphenyl)prop-2-enoyl]phenoxy]butanoic acid?
4-[4-[(E)-3-(5-bromo-4-hydroxy-2-methoxyphenyl)prop-2-enoyl]phenoxy]butanoic acid has a molecular weight of 435.27 g/mol, XLogP of 4.30, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(E)-3-(5-bromo-4-hydroxy-2-methoxyphenyl)prop-2-enoyl]phenoxy]butanoic acid is sourced from PubChem (CID 54582803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).