[3-[4-[4-[3-(fluoromethyl)cyclobutyl]butoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-phenylmethanone

C30H29FO4S — CID 163818638

IUPAC[3-[4-[4-[3-(fluoromethyl)cyclobutyl]butoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-phenylmethanone
SMILESO=C(c1ccccc1)c1sc2cc(O)ccc2c1Oc1ccc(OCCCCC2CC(CF)C2)cc1
InChIInChI=1S/C30H29FO4S/c31-19-21-16-20(17-21)6-4-5-15-34-24-10-12-25(13-11-24)35-29-26-14-9-23(32)18-27(26)36-30(29)28(33)22-7-2-1-3-8-22/h1-3,7-14,18,20-21,32H,4-6,15-17,19H2
InChIKeyNTNCPDUJEWGPML-UHFFFAOYSA-N
MW504.62 g/mol
LogP8.18
Rot. Bonds11

About [3-[4-[4-[3-(fluoromethyl)cyclobutyl]butoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-phenylmethanone

[3-[4-[4-[3-(fluoromethyl)cyclobutyl]butoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-phenylmethanone (PubChem CID 163818638) has the molecular formula C30H29FO4S and a molecular weight of 504.62 g/mol. Its IUPAC name is [3-[4-[4-[3-(fluoromethyl)cyclobutyl]butoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[3-[4-[4-[3-(fluoromethyl)cyclobutyl]butoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-phenylmethanone
PubChem CID163818638
Molecular FormulaC30H29FO4S
Molecular Weight504.62 g/mol
Exact Mass504.18
IUPAC Name[3-[4-[4-[3-(fluoromethyl)cyclobutyl]butoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-phenylmethanone
SMILESO=C(c1ccccc1)c1sc2cc(O)ccc2c1Oc1ccc(OCCCCC2CC(CF)C2)cc1
InChIInChI=1S/C30H29FO4S/c31-19-21-16-20(17-21)6-4-5-15-34-24-10-12-25(13-11-24)35-29-26-14-9-23(32)18-27(26)36-30(29)28(33)22-7-2-1-3-8-22/h1-3,7-14,18,20-21,32H,4-6,15-17,19H2
InChIKeyNTNCPDUJEWGPML-UHFFFAOYSA-N
XLogP8.18
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.62
LogP ≤ 58.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[4-[4-[3-(fluoromethyl)cyclobutyl]butoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-phenylmethanone?
The IUPAC name of [3-[4-[4-[3-(fluoromethyl)cyclobutyl]butoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-phenylmethanone (CID 163818638) is [3-[4-[4-[3-(fluoromethyl)cyclobutyl]butoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-phenylmethanone.
What is the SMILES notation for [3-[4-[4-[3-(fluoromethyl)cyclobutyl]butoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-phenylmethanone?
The canonical SMILES for [3-[4-[4-[3-(fluoromethyl)cyclobutyl]butoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-phenylmethanone is O=C(c1ccccc1)c1sc2cc(O)ccc2c1Oc1ccc(OCCCCC2CC(CF)C2)cc1.
What is the InChIKey of [3-[4-[4-[3-(fluoromethyl)cyclobutyl]butoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-phenylmethanone?
The InChIKey is NTNCPDUJEWGPML-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FO4S/c31-19-21-16-20(17-21)6-4-5-15-34-24-10-12-25(13-11-24)35-29-26-14-9-23(32)18-27(26)36-30(29)28(33)22-7-2-1-3-8-22/h1-3,7-14,18,20-21,32H,4-6,15-17,19H2.
What are the key properties of [3-[4-[4-[3-(fluoromethyl)cyclobutyl]butoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-phenylmethanone?
[3-[4-[4-[3-(fluoromethyl)cyclobutyl]butoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-phenylmethanone has a molecular weight of 504.62 g/mol, XLogP of 8.18, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[4-[3-(fluoromethyl)cyclobutyl]butoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-phenylmethanone is sourced from PubChem (CID 163818638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).