4-[[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]-phenylmethyl]phenol

C29H24O3S — CID 150983203

IUPAC4-[[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]-phenylmethyl]phenol
SMILESCOc1ccc(-c2sc3cc(OC)ccc3c2C(c2ccccc2)c2ccc(O)cc2)cc1
InChIInChI=1S/C29H24O3S/c1-31-23-14-10-21(11-15-23)29-28(25-17-16-24(32-2)18-26(25)33-29)27(19-6-4-3-5-7-19)20-8-12-22(30)13-9-20/h3-18,27,30H,1-2H3
InChIKeyLQNJQNJWCYYUFT-UHFFFAOYSA-N
MW452.58 g/mol
LogP7.47
Rot. Bonds6

About 4-[[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]-phenylmethyl]phenol

4-[[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]-phenylmethyl]phenol (PubChem CID 150983203) has the molecular formula C29H24O3S and a molecular weight of 452.58 g/mol. Its IUPAC name is 4-[[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]-phenylmethyl]phenol.

Molecular Properties

Compound Name4-[[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]-phenylmethyl]phenol
PubChem CID150983203
Molecular FormulaC29H24O3S
Molecular Weight452.58 g/mol
Exact Mass452.14
IUPAC Name4-[[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]-phenylmethyl]phenol
SMILESCOc1ccc(-c2sc3cc(OC)ccc3c2C(c2ccccc2)c2ccc(O)cc2)cc1
InChIInChI=1S/C29H24O3S/c1-31-23-14-10-21(11-15-23)29-28(25-17-16-24(32-2)18-26(25)33-29)27(19-6-4-3-5-7-19)20-8-12-22(30)13-9-20/h3-18,27,30H,1-2H3
InChIKeyLQNJQNJWCYYUFT-UHFFFAOYSA-N
XLogP7.47
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.58
LogP ≤ 57.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]-phenylmethyl]phenol?
The IUPAC name of 4-[[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]-phenylmethyl]phenol (CID 150983203) is 4-[[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]-phenylmethyl]phenol.
What is the SMILES notation for 4-[[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]-phenylmethyl]phenol?
The canonical SMILES for 4-[[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]-phenylmethyl]phenol is COc1ccc(-c2sc3cc(OC)ccc3c2C(c2ccccc2)c2ccc(O)cc2)cc1.
What is the InChIKey of 4-[[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]-phenylmethyl]phenol?
The InChIKey is LQNJQNJWCYYUFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24O3S/c1-31-23-14-10-21(11-15-23)29-28(25-17-16-24(32-2)18-26(25)33-29)27(19-6-4-3-5-7-19)20-8-12-22(30)13-9-20/h3-18,27,30H,1-2H3.
What are the key properties of 4-[[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]-phenylmethyl]phenol?
4-[[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]-phenylmethyl]phenol has a molecular weight of 452.58 g/mol, XLogP of 7.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]-phenylmethyl]phenol is sourced from PubChem (CID 150983203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).