methyl 3-[4-[[3-(1-benzothiophen-3-yl)phenyl]methoxy]phenyl]propanoate

C25H22O3S — CID 23159874

IUPACmethyl 3-[4-[[3-(1-benzothiophen-3-yl)phenyl]methoxy]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(OCc2cccc(-c3csc4ccccc34)c2)cc1
InChIInChI=1S/C25H22O3S/c1-27-25(26)14-11-18-9-12-21(13-10-18)28-16-19-5-4-6-20(15-19)23-17-29-24-8-3-2-7-22(23)24/h2-10,12-13,15,17H,11,14,16H2,1H3
InChIKeyYXGSRFPKCJKCAS-UHFFFAOYSA-N
MW402.52 g/mol
LogP6.25
Rot. Bonds7

About methyl 3-[4-[[3-(1-benzothiophen-3-yl)phenyl]methoxy]phenyl]propanoate

methyl 3-[4-[[3-(1-benzothiophen-3-yl)phenyl]methoxy]phenyl]propanoate (PubChem CID 23159874) has the molecular formula C25H22O3S and a molecular weight of 402.52 g/mol. Its IUPAC name is methyl 3-[4-[[3-(1-benzothiophen-3-yl)phenyl]methoxy]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[[3-(1-benzothiophen-3-yl)phenyl]methoxy]phenyl]propanoate
PubChem CID23159874
Molecular FormulaC25H22O3S
Molecular Weight402.52 g/mol
Exact Mass402.13
IUPAC Namemethyl 3-[4-[[3-(1-benzothiophen-3-yl)phenyl]methoxy]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(OCc2cccc(-c3csc4ccccc34)c2)cc1
InChIInChI=1S/C25H22O3S/c1-27-25(26)14-11-18-9-12-21(13-10-18)28-16-19-5-4-6-20(15-19)23-17-29-24-8-3-2-7-22(23)24/h2-10,12-13,15,17H,11,14,16H2,1H3
InChIKeyYXGSRFPKCJKCAS-UHFFFAOYSA-N
XLogP6.25
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.52
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 3-[4-[[3-(1-benzothiophen-3-yl)phenyl]methoxy]phenyl]propanoate with MolForge

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Related Compounds

methyl 3-[4-[[3-(2-ethoxyphenyl)phenyl]methoxy]phenyl]propanoate
CID 23083192
methyl 3-[4-[(3-pyridin-2-ylphenyl)methoxy]phenyl]propanoate
CID 23159922
methyl 3-[4-[[3-(4-fluoro-2-methylphenyl)phenyl]methoxy]phenyl]propanoate
CID 58903192
methyl 3-[4-[[3-(4-hydroxy-2,6-dimethylphenyl)phenyl]methoxy]phenyl]propanoate
CID 57413460
methyl 3-[4-[(3-bromophenyl)methoxy]phenyl]propanoate
CID 23136270
methyl hypoiodite;methyl 3-(4-phenylmethoxyphenyl)propanoate
CID 142194241
methyl 3-(4-phenylmethoxyphenyl)propanoate;3-(4-phenylmethoxyphenyl)propanoic acid
CID 161360857
methyl 3-[4-[[3-[2-methyl-4-(3-pyridin-2-ylpropoxy)phenyl]phenyl]methoxy]phenyl]propanoate
CID 58903135
methyl 3-[4-[(2-phenylquinolin-4-yl)methoxy]phenyl]propanoate
CID 58944756
3-[4-(1-benzothiophen-3-ylmethoxy)phenyl]propanoic acid
CID 23082921
methyl 3-[4-[(4-aminophenyl)methoxy]phenyl]propanoate
CID 23143251
(4-phenylmethoxyphenyl) 3-(4-methoxyphenyl)propanoate
CID 19221107

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[[3-(1-benzothiophen-3-yl)phenyl]methoxy]phenyl]propanoate?
The IUPAC name of methyl 3-[4-[[3-(1-benzothiophen-3-yl)phenyl]methoxy]phenyl]propanoate (CID 23159874) is methyl 3-[4-[[3-(1-benzothiophen-3-yl)phenyl]methoxy]phenyl]propanoate.
What is the SMILES notation for methyl 3-[4-[[3-(1-benzothiophen-3-yl)phenyl]methoxy]phenyl]propanoate?
The canonical SMILES for methyl 3-[4-[[3-(1-benzothiophen-3-yl)phenyl]methoxy]phenyl]propanoate is COC(=O)CCc1ccc(OCc2cccc(-c3csc4ccccc34)c2)cc1.
What is the InChIKey of methyl 3-[4-[[3-(1-benzothiophen-3-yl)phenyl]methoxy]phenyl]propanoate?
The InChIKey is YXGSRFPKCJKCAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22O3S/c1-27-25(26)14-11-18-9-12-21(13-10-18)28-16-19-5-4-6-20(15-19)23-17-29-24-8-3-2-7-22(23)24/h2-10,12-13,15,17H,11,14,16H2,1H3.
What are the key properties of methyl 3-[4-[[3-(1-benzothiophen-3-yl)phenyl]methoxy]phenyl]propanoate?
methyl 3-[4-[[3-(1-benzothiophen-3-yl)phenyl]methoxy]phenyl]propanoate has a molecular weight of 402.52 g/mol, XLogP of 6.25, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[[3-(1-benzothiophen-3-yl)phenyl]methoxy]phenyl]propanoate is sourced from PubChem (CID 23159874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).