(E)-3-[4-[[6-hydroxy-2-(2,4,6-trimethylbenzoyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid

C27H22O5S — CID 129205518

IUPAC(E)-3-[4-[[6-hydroxy-2-(2,4,6-trimethylbenzoyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
SMILESCc1cc(C)c(C(=O)c2sc3cc(O)ccc3c2Oc2ccc(/C=C/C(=O)O)cc2)c(C)c1
InChIInChI=1S/C27H22O5S/c1-15-12-16(2)24(17(3)13-15)25(31)27-26(21-10-7-19(28)14-22(21)33-27)32-20-8-4-18(5-9-20)6-11-23(29)30/h4-14,28H,1-3H3,(H,29,30)/b11-6+
InChIKeyQXNUTCDDGSWHDQ-IZZDOVSWSA-N
MW458.54 g/mol
LogP6.65
Rot. Bonds6

About (E)-3-[4-[[6-hydroxy-2-(2,4,6-trimethylbenzoyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid

(E)-3-[4-[[6-hydroxy-2-(2,4,6-trimethylbenzoyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid (PubChem CID 129205518) has the molecular formula C27H22O5S and a molecular weight of 458.54 g/mol. Its IUPAC name is (E)-3-[4-[[6-hydroxy-2-(2,4,6-trimethylbenzoyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[6-hydroxy-2-(2,4,6-trimethylbenzoyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
PubChem CID129205518
Molecular FormulaC27H22O5S
Molecular Weight458.54 g/mol
Exact Mass458.12
IUPAC Name(E)-3-[4-[[6-hydroxy-2-(2,4,6-trimethylbenzoyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
SMILESCc1cc(C)c(C(=O)c2sc3cc(O)ccc3c2Oc2ccc(/C=C/C(=O)O)cc2)c(C)c1
InChIInChI=1S/C27H22O5S/c1-15-12-16(2)24(17(3)13-15)25(31)27-26(21-10-7-19(28)14-22(21)33-27)32-20-8-4-18(5-9-20)6-11-23(29)30/h4-14,28H,1-3H3,(H,29,30)/b11-6+
InChIKeyQXNUTCDDGSWHDQ-IZZDOVSWSA-N
XLogP6.65
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.54
LogP ≤ 56.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[[6-hydroxy-2-(2,4,6-trimethylbenzoyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[6-hydroxy-2-(2,4,6-trimethylbenzoyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid (CID 129205518) is (E)-3-[4-[[6-hydroxy-2-(2,4,6-trimethylbenzoyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[6-hydroxy-2-(2,4,6-trimethylbenzoyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[6-hydroxy-2-(2,4,6-trimethylbenzoyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid is Cc1cc(C)c(C(=O)c2sc3cc(O)ccc3c2Oc2ccc(/C=C/C(=O)O)cc2)c(C)c1.
What is the InChIKey of (E)-3-[4-[[6-hydroxy-2-(2,4,6-trimethylbenzoyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid?
The InChIKey is QXNUTCDDGSWHDQ-IZZDOVSWSA-N. The full InChI is InChI=1S/C27H22O5S/c1-15-12-16(2)24(17(3)13-15)25(31)27-26(21-10-7-19(28)14-22(21)33-27)32-20-8-4-18(5-9-20)6-11-23(29)30/h4-14,28H,1-3H3,(H,29,30)/b11-6+.
What are the key properties of (E)-3-[4-[[6-hydroxy-2-(2,4,6-trimethylbenzoyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid?
(E)-3-[4-[[6-hydroxy-2-(2,4,6-trimethylbenzoyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid has a molecular weight of 458.54 g/mol, XLogP of 6.65, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[6-hydroxy-2-(2,4,6-trimethylbenzoyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 129205518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).