4-[(E)-2-(4,4,7,7-tetramethyl-5,6-dihydro-1-benzothiophen-2-yl)prop-1-enyl]benzoic acid

C22H26O2S — CID 6439763

IUPAC4-[(E)-2-(4,4,7,7-tetramethyl-5,6-dihydro-1-benzothiophen-2-yl)prop-1-enyl]benzoic acid
SMILESC/C(=C\c1ccc(C(=O)O)cc1)c1cc2c(s1)C(C)(C)CCC2(C)C
InChIInChI=1S/C22H26O2S/c1-14(12-15-6-8-16(9-7-15)20(23)24)18-13-17-19(25-18)22(4,5)11-10-21(17,2)3/h6-9,12-13H,10-11H2,1-5H3,(H,23,24)/b14-12+
InChIKeyYSMCZPBBJWYWEF-WYMLVPIESA-N
MW354.52 g/mol
LogP6.36
Rot. Bonds3

About 4-[(E)-2-(4,4,7,7-tetramethyl-5,6-dihydro-1-benzothiophen-2-yl)prop-1-enyl]benzoic acid

4-[(E)-2-(4,4,7,7-tetramethyl-5,6-dihydro-1-benzothiophen-2-yl)prop-1-enyl]benzoic acid (PubChem CID 6439763) has the molecular formula C22H26O2S and a molecular weight of 354.52 g/mol. Its IUPAC name is 4-[(E)-2-(4,4,7,7-tetramethyl-5,6-dihydro-1-benzothiophen-2-yl)prop-1-enyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-2-(4,4,7,7-tetramethyl-5,6-dihydro-1-benzothiophen-2-yl)prop-1-enyl]benzoic acid
PubChem CID6439763
Molecular FormulaC22H26O2S
Molecular Weight354.52 g/mol
Exact Mass354.17
IUPAC Name4-[(E)-2-(4,4,7,7-tetramethyl-5,6-dihydro-1-benzothiophen-2-yl)prop-1-enyl]benzoic acid
SMILESC/C(=C\c1ccc(C(=O)O)cc1)c1cc2c(s1)C(C)(C)CCC2(C)C
InChIInChI=1S/C22H26O2S/c1-14(12-15-6-8-16(9-7-15)20(23)24)18-13-17-19(25-18)22(4,5)11-10-21(17,2)3/h6-9,12-13H,10-11H2,1-5H3,(H,23,24)/b14-12+
InChIKeyYSMCZPBBJWYWEF-WYMLVPIESA-N
XLogP6.36
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.52
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(4,4,7,7-tetramethyl-5,6-dihydro-1-benzothiophen-2-yl)prop-1-enyl]benzoic acid?
The IUPAC name of 4-[(E)-2-(4,4,7,7-tetramethyl-5,6-dihydro-1-benzothiophen-2-yl)prop-1-enyl]benzoic acid (CID 6439763) is 4-[(E)-2-(4,4,7,7-tetramethyl-5,6-dihydro-1-benzothiophen-2-yl)prop-1-enyl]benzoic acid.
What is the SMILES notation for 4-[(E)-2-(4,4,7,7-tetramethyl-5,6-dihydro-1-benzothiophen-2-yl)prop-1-enyl]benzoic acid?
The canonical SMILES for 4-[(E)-2-(4,4,7,7-tetramethyl-5,6-dihydro-1-benzothiophen-2-yl)prop-1-enyl]benzoic acid is C/C(=C\c1ccc(C(=O)O)cc1)c1cc2c(s1)C(C)(C)CCC2(C)C.
What is the InChIKey of 4-[(E)-2-(4,4,7,7-tetramethyl-5,6-dihydro-1-benzothiophen-2-yl)prop-1-enyl]benzoic acid?
The InChIKey is YSMCZPBBJWYWEF-WYMLVPIESA-N. The full InChI is InChI=1S/C22H26O2S/c1-14(12-15-6-8-16(9-7-15)20(23)24)18-13-17-19(25-18)22(4,5)11-10-21(17,2)3/h6-9,12-13H,10-11H2,1-5H3,(H,23,24)/b14-12+.
What are the key properties of 4-[(E)-2-(4,4,7,7-tetramethyl-5,6-dihydro-1-benzothiophen-2-yl)prop-1-enyl]benzoic acid?
4-[(E)-2-(4,4,7,7-tetramethyl-5,6-dihydro-1-benzothiophen-2-yl)prop-1-enyl]benzoic acid has a molecular weight of 354.52 g/mol, XLogP of 6.36, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(4,4,7,7-tetramethyl-5,6-dihydro-1-benzothiophen-2-yl)prop-1-enyl]benzoic acid is sourced from PubChem (CID 6439763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).