ethyl 2-[[4-[[2-(4-bromophenyl)-1-oxo-6-phenylmethoxy-1-benzothiophen-3-yl]oxy]phenyl]methoxy]acetate

C32H27BrO6S — CID 142407659

IUPACethyl 2-[[4-[[2-(4-bromophenyl)-1-oxo-6-phenylmethoxy-1-benzothiophen-3-yl]oxy]phenyl]methoxy]acetate
SMILESCCOC(=O)COCc1ccc(OC2=C(c3ccc(Br)cc3)S(=O)c3cc(OCc4ccccc4)ccc32)cc1
InChIInChI=1S/C32H27BrO6S/c1-2-37-30(34)21-36-19-23-8-14-26(15-9-23)39-31-28-17-16-27(38-20-22-6-4-3-5-7-22)18-29(28)40(35)32(31)24-10-12-25(33)13-11-24/h3-18H,2,19-21H2,1H3
InChIKeyHLPHTVUYNSUSNQ-UHFFFAOYSA-N
MW619.53 g/mol
LogP7.13
Rot. Bonds11

About ethyl 2-[[4-[[2-(4-bromophenyl)-1-oxo-6-phenylmethoxy-1-benzothiophen-3-yl]oxy]phenyl]methoxy]acetate

ethyl 2-[[4-[[2-(4-bromophenyl)-1-oxo-6-phenylmethoxy-1-benzothiophen-3-yl]oxy]phenyl]methoxy]acetate (PubChem CID 142407659) has the molecular formula C32H27BrO6S and a molecular weight of 619.53 g/mol. Its IUPAC name is ethyl 2-[[4-[[2-(4-bromophenyl)-1-oxo-6-phenylmethoxy-1-benzothiophen-3-yl]oxy]phenyl]methoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[[4-[[2-(4-bromophenyl)-1-oxo-6-phenylmethoxy-1-benzothiophen-3-yl]oxy]phenyl]methoxy]acetate
PubChem CID142407659
Molecular FormulaC32H27BrO6S
Molecular Weight619.53 g/mol
Exact Mass618.07
IUPAC Nameethyl 2-[[4-[[2-(4-bromophenyl)-1-oxo-6-phenylmethoxy-1-benzothiophen-3-yl]oxy]phenyl]methoxy]acetate
SMILESCCOC(=O)COCc1ccc(OC2=C(c3ccc(Br)cc3)S(=O)c3cc(OCc4ccccc4)ccc32)cc1
InChIInChI=1S/C32H27BrO6S/c1-2-37-30(34)21-36-19-23-8-14-26(15-9-23)39-31-28-17-16-27(38-20-22-6-4-3-5-7-22)18-29(28)40(35)32(31)24-10-12-25(33)13-11-24/h3-18H,2,19-21H2,1H3
InChIKeyHLPHTVUYNSUSNQ-UHFFFAOYSA-N
XLogP7.13
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.53
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 2-[[4-[[2-(4-bromophenyl)-1-oxo-6-phenylmethoxy-1-benzothiophen-3-yl]oxy]phenyl]methoxy]acetate with MolForge

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Related Compounds

3-[[6-[4-(dimethoxymethyl)piperidin-1-yl]-3-pyridinyl]oxy]-2-(4-fluorophenyl)-6-phenylmethoxy-1-benzothiophene 1-oxide
CID 140899220
ethyl 2-[2-[(2R,5S)-2,5-dimethyl-4-[2-[4-[2-(4-methylsulfonylphenyl)-6-phenylmethoxynaphthalen-1-yl]oxyphenoxy]ethyl]piperazin-1-yl]ethoxy]acetate
CID 170775309
1-(4-bromophenyl)-2-fluoro-4-phenylmethoxybenzene
CID 54462897
ethyl 2-[(6-phenylmethoxynaphthalen-2-yl)methylamino]acetate
CID 86051914
ethyl 2-[2-[2-[2-[4-[[2-(4-fluorophenyl)-3-methyl-5-phenylmethoxyindol-1-yl]methyl]phenoxy]ethoxy]ethoxy]ethoxy]acetate
CID 134327355
ethyl 2-(2-cyano-5-phenylmethoxyphenoxy)acetate
CID 54227701
ethyl 2-[4-[2-(4-bromophenyl)-1,2-diphenylethenyl]phenoxy]acetate
CID 141454766
ethyl 4-[4-(phenylmethoxymethyl)phenoxy]butanoate
CID 22340613
ethyl 2-[2-(3,3-difluoro-5-phenylmethoxypentoxy)ethoxy]acetate
CID 138693919
(2Z)-2-ethoxy-2-(5-phenylmethoxy-2,3-dihydroinden-1-ylidene)acetic acid
CID 68909509
(6-ethoxy-1-oxo-2-phenyl-1-benzothiophen-3-yl)-(4-ethoxyphenyl)methanone
CID 22753385
ethyl 2-(5-phenylmethoxy-1H-indol-3-yl)acetate;nitromethane
CID 142512839

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[[2-(4-bromophenyl)-1-oxo-6-phenylmethoxy-1-benzothiophen-3-yl]oxy]phenyl]methoxy]acetate?
The IUPAC name of ethyl 2-[[4-[[2-(4-bromophenyl)-1-oxo-6-phenylmethoxy-1-benzothiophen-3-yl]oxy]phenyl]methoxy]acetate (CID 142407659) is ethyl 2-[[4-[[2-(4-bromophenyl)-1-oxo-6-phenylmethoxy-1-benzothiophen-3-yl]oxy]phenyl]methoxy]acetate.
What is the SMILES notation for ethyl 2-[[4-[[2-(4-bromophenyl)-1-oxo-6-phenylmethoxy-1-benzothiophen-3-yl]oxy]phenyl]methoxy]acetate?
The canonical SMILES for ethyl 2-[[4-[[2-(4-bromophenyl)-1-oxo-6-phenylmethoxy-1-benzothiophen-3-yl]oxy]phenyl]methoxy]acetate is CCOC(=O)COCc1ccc(OC2=C(c3ccc(Br)cc3)S(=O)c3cc(OCc4ccccc4)ccc32)cc1.
What is the InChIKey of ethyl 2-[[4-[[2-(4-bromophenyl)-1-oxo-6-phenylmethoxy-1-benzothiophen-3-yl]oxy]phenyl]methoxy]acetate?
The InChIKey is HLPHTVUYNSUSNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27BrO6S/c1-2-37-30(34)21-36-19-23-8-14-26(15-9-23)39-31-28-17-16-27(38-20-22-6-4-3-5-7-22)18-29(28)40(35)32(31)24-10-12-25(33)13-11-24/h3-18H,2,19-21H2,1H3.
What are the key properties of ethyl 2-[[4-[[2-(4-bromophenyl)-1-oxo-6-phenylmethoxy-1-benzothiophen-3-yl]oxy]phenyl]methoxy]acetate?
ethyl 2-[[4-[[2-(4-bromophenyl)-1-oxo-6-phenylmethoxy-1-benzothiophen-3-yl]oxy]phenyl]methoxy]acetate has a molecular weight of 619.53 g/mol, XLogP of 7.13, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-[[2-(4-bromophenyl)-1-oxo-6-phenylmethoxy-1-benzothiophen-3-yl]oxy]phenyl]methoxy]acetate is sourced from PubChem (CID 142407659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).