ethyl 3-(2-bromophenyl)-3-oxopropanoate;2-[3-[2-[3-(hydroxymethyl)-4,5-diphenylfuran-2-yl]phenyl]phenoxy]acetic acid

C42H35BrO8 — CID 159392608

IUPACethyl 3-(2-bromophenyl)-3-oxopropanoate;2-[3-[2-[3-(hydroxymethyl)-4,5-diphenylfuran-2-yl]phenyl]phenoxy]acetic acid
SMILESCCOC(=O)CC(=O)c1ccccc1Br.O=C(O)COc1cccc(-c2ccccc2-c2oc(-c3ccccc3)c(-c3ccccc3)c2CO)c1
InChIInChI=1S/C31H24O5.C11H11BrO3/c32-19-27-29(21-10-3-1-4-11-21)30(22-12-5-2-6-13-22)36-31(27)26-17-8-7-16-25(26)23-14-9-15-24(18-23)35-20-28(33)34;1-2-15-11(14)7-10(13)8-5-3-4-6-9(8)12/h1-18,32H,19-20H2,(H,33,34);3-6H,2,7H2,1H3
InChIKeyLMHRXVQEOVDIIY-UHFFFAOYSA-N
MW747.64 g/mol
LogP9.49
Rot. Bonds12

About ethyl 3-(2-bromophenyl)-3-oxopropanoate;2-[3-[2-[3-(hydroxymethyl)-4,5-diphenylfuran-2-yl]phenyl]phenoxy]acetic acid

ethyl 3-(2-bromophenyl)-3-oxopropanoate;2-[3-[2-[3-(hydroxymethyl)-4,5-diphenylfuran-2-yl]phenyl]phenoxy]acetic acid (PubChem CID 159392608) has the molecular formula C42H35BrO8 and a molecular weight of 747.64 g/mol. Its IUPAC name is ethyl 3-(2-bromophenyl)-3-oxopropanoate;2-[3-[2-[3-(hydroxymethyl)-4,5-diphenylfuran-2-yl]phenyl]phenoxy]acetic acid.

Molecular Properties

Compound Nameethyl 3-(2-bromophenyl)-3-oxopropanoate;2-[3-[2-[3-(hydroxymethyl)-4,5-diphenylfuran-2-yl]phenyl]phenoxy]acetic acid
PubChem CID159392608
Molecular FormulaC42H35BrO8
Molecular Weight747.64 g/mol
Exact Mass746.15
IUPAC Nameethyl 3-(2-bromophenyl)-3-oxopropanoate;2-[3-[2-[3-(hydroxymethyl)-4,5-diphenylfuran-2-yl]phenyl]phenoxy]acetic acid
SMILESCCOC(=O)CC(=O)c1ccccc1Br.O=C(O)COc1cccc(-c2ccccc2-c2oc(-c3ccccc3)c(-c3ccccc3)c2CO)c1
InChIInChI=1S/C31H24O5.C11H11BrO3/c32-19-27-29(21-10-3-1-4-11-21)30(22-12-5-2-6-13-22)36-31(27)26-17-8-7-16-25(26)23-14-9-15-24(18-23)35-20-28(33)34;1-2-15-11(14)7-10(13)8-5-3-4-6-9(8)12/h1-18,32H,19-20H2,(H,33,34);3-6H,2,7H2,1H3
InChIKeyLMHRXVQEOVDIIY-UHFFFAOYSA-N
XLogP9.49
TPSA123.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.64
LogP ≤ 59.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[3-[2-[3-(hydroxymethyl)-4,5-diphenylfuran-2-yl]phenyl]phenoxy]acetate;methane
CID 158786173
ethyl 2-[3-[2-(3-formyl-4,5-diphenylfuran-2-yl)phenyl]phenoxy]acetate
CID 20577364
2-[3-(2-methylphenyl)phenoxy]acetic acid
CID 39346407
2-[3-(2-fluorophenyl)phenoxy]acetic acid
CID 39349094
3-(3-ethoxyphenyl)-2-methylbenzoic acid
CID 53226301
ethyl 2-[3-(furan-3-yl)phenoxy]acetate
CID 123534132
2-[3-(5-ethoxycarbonyl-2H-triazol-4-yl)phenoxy]acetic acid
CID 169400608
1-(2-bromophenyl)-2-(3-methylsulfonylphenoxy)ethanone
CID 43612917
ethyl 2-(2-phenylphenyl)but-2-enoate
CID 141332737
2-bromo-N-[3-[2-(ethylamino)-2-oxoethoxy]phenyl]benzamide
CID 34875961
ethyl 4-(4-bromo-3-methylphenoxy)-3-oxobutanoate
CID 83140810
ethyl 2-(5-phenylcyclopenta[b]pyran-7-yl)acetate
CID 70608015

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-bromophenyl)-3-oxopropanoate;2-[3-[2-[3-(hydroxymethyl)-4,5-diphenylfuran-2-yl]phenyl]phenoxy]acetic acid?
The IUPAC name of ethyl 3-(2-bromophenyl)-3-oxopropanoate;2-[3-[2-[3-(hydroxymethyl)-4,5-diphenylfuran-2-yl]phenyl]phenoxy]acetic acid (CID 159392608) is ethyl 3-(2-bromophenyl)-3-oxopropanoate;2-[3-[2-[3-(hydroxymethyl)-4,5-diphenylfuran-2-yl]phenyl]phenoxy]acetic acid.
What is the SMILES notation for ethyl 3-(2-bromophenyl)-3-oxopropanoate;2-[3-[2-[3-(hydroxymethyl)-4,5-diphenylfuran-2-yl]phenyl]phenoxy]acetic acid?
The canonical SMILES for ethyl 3-(2-bromophenyl)-3-oxopropanoate;2-[3-[2-[3-(hydroxymethyl)-4,5-diphenylfuran-2-yl]phenyl]phenoxy]acetic acid is CCOC(=O)CC(=O)c1ccccc1Br.O=C(O)COc1cccc(-c2ccccc2-c2oc(-c3ccccc3)c(-c3ccccc3)c2CO)c1.
What is the InChIKey of ethyl 3-(2-bromophenyl)-3-oxopropanoate;2-[3-[2-[3-(hydroxymethyl)-4,5-diphenylfuran-2-yl]phenyl]phenoxy]acetic acid?
The InChIKey is LMHRXVQEOVDIIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24O5.C11H11BrO3/c32-19-27-29(21-10-3-1-4-11-21)30(22-12-5-2-6-13-22)36-31(27)26-17-8-7-16-25(26)23-14-9-15-24(18-23)35-20-28(33)34;1-2-15-11(14)7-10(13)8-5-3-4-6-9(8)12/h1-18,32H,19-20H2,(H,33,34);3-6H,2,7H2,1H3.
What are the key properties of ethyl 3-(2-bromophenyl)-3-oxopropanoate;2-[3-[2-[3-(hydroxymethyl)-4,5-diphenylfuran-2-yl]phenyl]phenoxy]acetic acid?
ethyl 3-(2-bromophenyl)-3-oxopropanoate;2-[3-[2-[3-(hydroxymethyl)-4,5-diphenylfuran-2-yl]phenyl]phenoxy]acetic acid has a molecular weight of 747.64 g/mol, XLogP of 9.49, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-bromophenyl)-3-oxopropanoate;2-[3-[2-[3-(hydroxymethyl)-4,5-diphenylfuran-2-yl]phenyl]phenoxy]acetic acid is sourced from PubChem (CID 159392608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).