methyl 3-(4-phenylmethoxyphenoxy)-1-benzothiophene-6-carboxylate

C23H18O4S — CID 168874106

IUPACmethyl 3-(4-phenylmethoxyphenoxy)-1-benzothiophene-6-carboxylate
SMILESCOC(=O)c1ccc2c(Oc3ccc(OCc4ccccc4)cc3)csc2c1
InChIInChI=1S/C23H18O4S/c1-25-23(24)17-7-12-20-21(15-28-22(20)13-17)27-19-10-8-18(9-11-19)26-14-16-5-3-2-4-6-16/h2-13,15H,14H2,1H3
InChIKeyMFWJFXZNTDRFMA-UHFFFAOYSA-N
MW390.46 g/mol
LogP6.06
Rot. Bonds6

About methyl 3-(4-phenylmethoxyphenoxy)-1-benzothiophene-6-carboxylate

methyl 3-(4-phenylmethoxyphenoxy)-1-benzothiophene-6-carboxylate (PubChem CID 168874106) has the molecular formula C23H18O4S and a molecular weight of 390.46 g/mol. Its IUPAC name is methyl 3-(4-phenylmethoxyphenoxy)-1-benzothiophene-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4-phenylmethoxyphenoxy)-1-benzothiophene-6-carboxylate
PubChem CID168874106
Molecular FormulaC23H18O4S
Molecular Weight390.46 g/mol
Exact Mass390.09
IUPAC Namemethyl 3-(4-phenylmethoxyphenoxy)-1-benzothiophene-6-carboxylate
SMILESCOC(=O)c1ccc2c(Oc3ccc(OCc4ccccc4)cc3)csc2c1
InChIInChI=1S/C23H18O4S/c1-25-23(24)17-7-12-20-21(15-28-22(20)13-17)27-19-10-8-18(9-11-19)26-14-16-5-3-2-4-6-16/h2-13,15H,14H2,1H3
InChIKeyMFWJFXZNTDRFMA-UHFFFAOYSA-N
XLogP6.06
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.46
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-methylsulfonyl-4-(4-phenylmethoxyphenoxy)benzoate
CID 23359363
methyl 4-(4-phenylmethoxybenzoyl)benzoate
CID 11681743
methyl 4-[[(4-phenylmethoxybenzoyl)amino]carbamoyl]benzoate
CID 17178415
methyl 3-[2-(4-phenylmethoxyphenyl)ethyl]benzoate
CID 175245532
dimethyl 5-phenylmethoxybenzene-1,3-dicarboxylate
CID 7643390
methyl 3,5-bis[3-(4-phenylmethoxyphenoxy)propoxy]benzoate
CID 54529309
methyl 3-(pyridin-3-yloxymethyl)-1-benzothiophene-6-carboxylate
CID 54509660
methyl 3-bromo-4-phenylmethoxybenzoate
CID 23111814
methyl 6-(4-phenylmethoxythiophen-2-yl)pyridine-3-carboxylate
CID 175233380
3-(phenoxymethyl)-1-benzothiophene-6-carboxylic acid
CID 117178205
N,N-dimethylmethanamine;methyl 3-methoxy-4-phenylmethoxybenzoate
CID 145103744
methyl 3-acetyl-4-phenylmethoxybenzoate
CID 22101033

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-phenylmethoxyphenoxy)-1-benzothiophene-6-carboxylate?
The IUPAC name of methyl 3-(4-phenylmethoxyphenoxy)-1-benzothiophene-6-carboxylate (CID 168874106) is methyl 3-(4-phenylmethoxyphenoxy)-1-benzothiophene-6-carboxylate.
What is the SMILES notation for methyl 3-(4-phenylmethoxyphenoxy)-1-benzothiophene-6-carboxylate?
The canonical SMILES for methyl 3-(4-phenylmethoxyphenoxy)-1-benzothiophene-6-carboxylate is COC(=O)c1ccc2c(Oc3ccc(OCc4ccccc4)cc3)csc2c1.
What is the InChIKey of methyl 3-(4-phenylmethoxyphenoxy)-1-benzothiophene-6-carboxylate?
The InChIKey is MFWJFXZNTDRFMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18O4S/c1-25-23(24)17-7-12-20-21(15-28-22(20)13-17)27-19-10-8-18(9-11-19)26-14-16-5-3-2-4-6-16/h2-13,15H,14H2,1H3.
What are the key properties of methyl 3-(4-phenylmethoxyphenoxy)-1-benzothiophene-6-carboxylate?
methyl 3-(4-phenylmethoxyphenoxy)-1-benzothiophene-6-carboxylate has a molecular weight of 390.46 g/mol, XLogP of 6.06, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-phenylmethoxyphenoxy)-1-benzothiophene-6-carboxylate is sourced from PubChem (CID 168874106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).