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

C26H19ClO5S — CID 129205499

IUPAC(E)-3-[4-[[2-(4-chloro-2,6-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
SMILESCc1cc(Cl)cc(C)c1C(=O)c1sc2cc(O)ccc2c1Oc1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C26H19ClO5S/c1-14-11-17(27)12-15(2)23(14)24(31)26-25(20-9-6-18(28)13-21(20)33-26)32-19-7-3-16(4-8-19)5-10-22(29)30/h3-13,28H,1-2H3,(H,29,30)/b10-5+
InChIKeyKDWZGXWBBPBEFR-BJMVGYQFSA-N
MW478.95 g/mol
LogP7.00
Rot. Bonds6

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

(E)-3-[4-[[2-(4-chloro-2,6-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid (PubChem CID 129205499) has the molecular formula C26H19ClO5S and a molecular weight of 478.95 g/mol. Its IUPAC name is (E)-3-[4-[[2-(4-chloro-2,6-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[2-(4-chloro-2,6-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
PubChem CID129205499
Molecular FormulaC26H19ClO5S
Molecular Weight478.95 g/mol
Exact Mass478.06
IUPAC Name(E)-3-[4-[[2-(4-chloro-2,6-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
SMILESCc1cc(Cl)cc(C)c1C(=O)c1sc2cc(O)ccc2c1Oc1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C26H19ClO5S/c1-14-11-17(27)12-15(2)23(14)24(31)26-25(20-9-6-18(28)13-21(20)33-26)32-19-7-3-16(4-8-19)5-10-22(29)30/h3-13,28H,1-2H3,(H,29,30)/b10-5+
InChIKeyKDWZGXWBBPBEFR-BJMVGYQFSA-N
XLogP7.00
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.95
LogP ≤ 57.00
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-[[2-(4-chloro-2,6-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[2-(4-chloro-2,6-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid (CID 129205499) is (E)-3-[4-[[2-(4-chloro-2,6-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[2-(4-chloro-2,6-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[2-(4-chloro-2,6-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid is Cc1cc(Cl)cc(C)c1C(=O)c1sc2cc(O)ccc2c1Oc1ccc(/C=C/C(=O)O)cc1.
What is the InChIKey of (E)-3-[4-[[2-(4-chloro-2,6-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid?
The InChIKey is KDWZGXWBBPBEFR-BJMVGYQFSA-N. The full InChI is InChI=1S/C26H19ClO5S/c1-14-11-17(27)12-15(2)23(14)24(31)26-25(20-9-6-18(28)13-21(20)33-26)32-19-7-3-16(4-8-19)5-10-22(29)30/h3-13,28H,1-2H3,(H,29,30)/b10-5+.
What are the key properties of (E)-3-[4-[[2-(4-chloro-2,6-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid?
(E)-3-[4-[[2-(4-chloro-2,6-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid has a molecular weight of 478.95 g/mol, XLogP of 7.00, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[2-(4-chloro-2,6-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 129205499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).