(E)-3-[4-[(2-benzoyl-6-fluoro-1-benzothiophen-3-yl)oxy]phenyl]prop-2-enoic acid

C24H15FO4S — CID 167440116

IUPAC(E)-3-[4-[(2-benzoyl-6-fluoro-1-benzothiophen-3-yl)oxy]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(Oc2c(C(=O)c3ccccc3)sc3cc(F)ccc23)cc1
InChIInChI=1S/C24H15FO4S/c25-17-9-12-19-20(14-17)30-24(22(28)16-4-2-1-3-5-16)23(19)29-18-10-6-15(7-11-18)8-13-21(26)27/h1-14H,(H,26,27)/b13-8+
InChIKeyQRPRUBZIVLZQBG-MDWZMJQESA-N
MW418.45 g/mol
LogP6.16
Rot. Bonds6

About (E)-3-[4-[(2-benzoyl-6-fluoro-1-benzothiophen-3-yl)oxy]phenyl]prop-2-enoic acid

(E)-3-[4-[(2-benzoyl-6-fluoro-1-benzothiophen-3-yl)oxy]phenyl]prop-2-enoic acid (PubChem CID 167440116) has the molecular formula C24H15FO4S and a molecular weight of 418.45 g/mol. Its IUPAC name is (E)-3-[4-[(2-benzoyl-6-fluoro-1-benzothiophen-3-yl)oxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(2-benzoyl-6-fluoro-1-benzothiophen-3-yl)oxy]phenyl]prop-2-enoic acid
PubChem CID167440116
Molecular FormulaC24H15FO4S
Molecular Weight418.45 g/mol
Exact Mass418.07
IUPAC Name(E)-3-[4-[(2-benzoyl-6-fluoro-1-benzothiophen-3-yl)oxy]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(Oc2c(C(=O)c3ccccc3)sc3cc(F)ccc23)cc1
InChIInChI=1S/C24H15FO4S/c25-17-9-12-19-20(14-17)30-24(22(28)16-4-2-1-3-5-16)23(19)29-18-10-6-15(7-11-18)8-13-21(26)27/h1-14H,(H,26,27)/b13-8+
InChIKeyQRPRUBZIVLZQBG-MDWZMJQESA-N
XLogP6.16
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.45
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(2-benzoyl-6-fluoro-1-benzothiophen-3-yl)oxy]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(2-benzoyl-6-fluoro-1-benzothiophen-3-yl)oxy]phenyl]prop-2-enoic acid (CID 167440116) is (E)-3-[4-[(2-benzoyl-6-fluoro-1-benzothiophen-3-yl)oxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(2-benzoyl-6-fluoro-1-benzothiophen-3-yl)oxy]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(2-benzoyl-6-fluoro-1-benzothiophen-3-yl)oxy]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(Oc2c(C(=O)c3ccccc3)sc3cc(F)ccc23)cc1.
What is the InChIKey of (E)-3-[4-[(2-benzoyl-6-fluoro-1-benzothiophen-3-yl)oxy]phenyl]prop-2-enoic acid?
The InChIKey is QRPRUBZIVLZQBG-MDWZMJQESA-N. The full InChI is InChI=1S/C24H15FO4S/c25-17-9-12-19-20(14-17)30-24(22(28)16-4-2-1-3-5-16)23(19)29-18-10-6-15(7-11-18)8-13-21(26)27/h1-14H,(H,26,27)/b13-8+.
What are the key properties of (E)-3-[4-[(2-benzoyl-6-fluoro-1-benzothiophen-3-yl)oxy]phenyl]prop-2-enoic acid?
(E)-3-[4-[(2-benzoyl-6-fluoro-1-benzothiophen-3-yl)oxy]phenyl]prop-2-enoic acid has a molecular weight of 418.45 g/mol, XLogP of 6.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(2-benzoyl-6-fluoro-1-benzothiophen-3-yl)oxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 167440116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).