2-[4-[2-(6-bromo-2-hydroxynaphthalen-1-yl)ethenyl]phenoxy]acetic acid

C20H15BrO4 — CID 74927024

IUPAC2-[4-[2-(6-bromo-2-hydroxynaphthalen-1-yl)ethenyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(C=Cc2c(O)ccc3cc(Br)ccc23)cc1
InChIInChI=1S/C20H15BrO4/c21-15-5-9-17-14(11-15)4-10-19(22)18(17)8-3-13-1-6-16(7-2-13)25-12-20(23)24/h1-11,22H,12H2,(H,23,24)
InChIKeyHOUMBQFJKDWMAL-UHFFFAOYSA-N
MW399.24 g/mol
LogP4.94
Rot. Bonds5

About 2-[4-[2-(6-bromo-2-hydroxynaphthalen-1-yl)ethenyl]phenoxy]acetic acid

2-[4-[2-(6-bromo-2-hydroxynaphthalen-1-yl)ethenyl]phenoxy]acetic acid (PubChem CID 74927024) has the molecular formula C20H15BrO4 and a molecular weight of 399.24 g/mol. Its IUPAC name is 2-[4-[2-(6-bromo-2-hydroxynaphthalen-1-yl)ethenyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[2-(6-bromo-2-hydroxynaphthalen-1-yl)ethenyl]phenoxy]acetic acid
PubChem CID74927024
Molecular FormulaC20H15BrO4
Molecular Weight399.24 g/mol
Exact Mass398.02
IUPAC Name2-[4-[2-(6-bromo-2-hydroxynaphthalen-1-yl)ethenyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(C=Cc2c(O)ccc3cc(Br)ccc23)cc1
InChIInChI=1S/C20H15BrO4/c21-15-5-9-17-14(11-15)4-10-19(22)18(17)8-3-13-1-6-16(7-2-13)25-12-20(23)24/h1-11,22H,12H2,(H,23,24)
InChIKeyHOUMBQFJKDWMAL-UHFFFAOYSA-N
XLogP4.94
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.24
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(E)-2-(4-bromophenyl)ethenyl]phenoxy]acetic acid
CID 5377973
2-(5-formyl-6-hydroxynaphthalen-2-yl)oxyacetic acid
CID 88947014
2-[4-[2-(3,5-dihydroxyphenyl)ethenyl]phenoxy]acetic acid
CID 75052814
2-[4-[(E)-[(5-bromo-2-hydroxybenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 21370779
2-(6-bromoquinolin-3-yl)oxyacetic acid
CID 171649153
N,N-diethyl-2-(5-formyl-6-hydroxynaphthalen-2-yl)oxyacetamide
CID 146414088
2-[4-[(E)-3-amino-3-oxoprop-1-enyl]phenoxy]acetic acid
CID 170876536
2-(6-bromonaphthalen-2-yl)oxy-N-(2-hydroxy-5-methylphenyl)acetamide
CID 60562066
2-[4-(2-quinolin-2-ylethenyl)phenoxy]acetic acid
CID 4998938
(6-bromonaphthalen-2-yl) 2-(4-phenylphenoxy)acetate
CID 4013099
2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetic acid
CID 126332392
2-[4-[[(3-bromobenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 5154612

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(6-bromo-2-hydroxynaphthalen-1-yl)ethenyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[2-(6-bromo-2-hydroxynaphthalen-1-yl)ethenyl]phenoxy]acetic acid (CID 74927024) is 2-[4-[2-(6-bromo-2-hydroxynaphthalen-1-yl)ethenyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[2-(6-bromo-2-hydroxynaphthalen-1-yl)ethenyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[2-(6-bromo-2-hydroxynaphthalen-1-yl)ethenyl]phenoxy]acetic acid is O=C(O)COc1ccc(C=Cc2c(O)ccc3cc(Br)ccc23)cc1.
What is the InChIKey of 2-[4-[2-(6-bromo-2-hydroxynaphthalen-1-yl)ethenyl]phenoxy]acetic acid?
The InChIKey is HOUMBQFJKDWMAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrO4/c21-15-5-9-17-14(11-15)4-10-19(22)18(17)8-3-13-1-6-16(7-2-13)25-12-20(23)24/h1-11,22H,12H2,(H,23,24).
What are the key properties of 2-[4-[2-(6-bromo-2-hydroxynaphthalen-1-yl)ethenyl]phenoxy]acetic acid?
2-[4-[2-(6-bromo-2-hydroxynaphthalen-1-yl)ethenyl]phenoxy]acetic acid has a molecular weight of 399.24 g/mol, XLogP of 4.94, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(6-bromo-2-hydroxynaphthalen-1-yl)ethenyl]phenoxy]acetic acid is sourced from PubChem (CID 74927024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).