(Z)-3-[4-[3,5-bis(2-methylbutan-2-yl)-2-(2,2,2-trifluoroethoxy)phenyl]-1-benzothiophen-2-yl]but-2-enoic acid

C30H35F3O3S — CID 67497762

IUPAC(Z)-3-[4-[3,5-bis(2-methylbutan-2-yl)-2-(2,2,2-trifluoroethoxy)phenyl]-1-benzothiophen-2-yl]but-2-enoic acid
SMILESCCC(C)(C)c1cc(-c2cccc3sc(/C(C)=C\C(=O)O)cc23)c(OCC(F)(F)F)c(C(C)(C)CC)c1
InChIInChI=1S/C30H35F3O3S/c1-8-28(4,5)19-14-22(27(36-17-30(31,32)33)23(15-19)29(6,7)9-2)20-11-10-12-24-21(20)16-25(37-24)18(3)13-26(34)35/h10-16H,8-9,17H2,1-7H3,(H,34,35)/b18-13-
InChIKeyZFMYXJWXPRRCGR-AQTBWJFISA-N
MW532.67 g/mol
LogP9.37
Rot. Bonds9

About (Z)-3-[4-[3,5-bis(2-methylbutan-2-yl)-2-(2,2,2-trifluoroethoxy)phenyl]-1-benzothiophen-2-yl]but-2-enoic acid

(Z)-3-[4-[3,5-bis(2-methylbutan-2-yl)-2-(2,2,2-trifluoroethoxy)phenyl]-1-benzothiophen-2-yl]but-2-enoic acid (PubChem CID 67497762) has the molecular formula C30H35F3O3S and a molecular weight of 532.67 g/mol. Its IUPAC name is (Z)-3-[4-[3,5-bis(2-methylbutan-2-yl)-2-(2,2,2-trifluoroethoxy)phenyl]-1-benzothiophen-2-yl]but-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-[4-[3,5-bis(2-methylbutan-2-yl)-2-(2,2,2-trifluoroethoxy)phenyl]-1-benzothiophen-2-yl]but-2-enoic acid
PubChem CID67497762
Molecular FormulaC30H35F3O3S
Molecular Weight532.67 g/mol
Exact Mass532.23
IUPAC Name(Z)-3-[4-[3,5-bis(2-methylbutan-2-yl)-2-(2,2,2-trifluoroethoxy)phenyl]-1-benzothiophen-2-yl]but-2-enoic acid
SMILESCCC(C)(C)c1cc(-c2cccc3sc(/C(C)=C\C(=O)O)cc23)c(OCC(F)(F)F)c(C(C)(C)CC)c1
InChIInChI=1S/C30H35F3O3S/c1-8-28(4,5)19-14-22(27(36-17-30(31,32)33)23(15-19)29(6,7)9-2)20-11-10-12-24-21(20)16-25(37-24)18(3)13-26(34)35/h10-16H,8-9,17H2,1-7H3,(H,34,35)/b18-13-
InChIKeyZFMYXJWXPRRCGR-AQTBWJFISA-N
XLogP9.37
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.67
LogP ≤ 59.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (Z)-3-[4-[3,5-bis(2-methylbutan-2-yl)-2-(2,2,2-trifluoroethoxy)phenyl]-1-benzothiophen-2-yl]but-2-enoic acid?
The IUPAC name of (Z)-3-[4-[3,5-bis(2-methylbutan-2-yl)-2-(2,2,2-trifluoroethoxy)phenyl]-1-benzothiophen-2-yl]but-2-enoic acid (CID 67497762) is (Z)-3-[4-[3,5-bis(2-methylbutan-2-yl)-2-(2,2,2-trifluoroethoxy)phenyl]-1-benzothiophen-2-yl]but-2-enoic acid.
What is the SMILES notation for (Z)-3-[4-[3,5-bis(2-methylbutan-2-yl)-2-(2,2,2-trifluoroethoxy)phenyl]-1-benzothiophen-2-yl]but-2-enoic acid?
The canonical SMILES for (Z)-3-[4-[3,5-bis(2-methylbutan-2-yl)-2-(2,2,2-trifluoroethoxy)phenyl]-1-benzothiophen-2-yl]but-2-enoic acid is CCC(C)(C)c1cc(-c2cccc3sc(/C(C)=C\C(=O)O)cc23)c(OCC(F)(F)F)c(C(C)(C)CC)c1.
What is the InChIKey of (Z)-3-[4-[3,5-bis(2-methylbutan-2-yl)-2-(2,2,2-trifluoroethoxy)phenyl]-1-benzothiophen-2-yl]but-2-enoic acid?
The InChIKey is ZFMYXJWXPRRCGR-AQTBWJFISA-N. The full InChI is InChI=1S/C30H35F3O3S/c1-8-28(4,5)19-14-22(27(36-17-30(31,32)33)23(15-19)29(6,7)9-2)20-11-10-12-24-21(20)16-25(37-24)18(3)13-26(34)35/h10-16H,8-9,17H2,1-7H3,(H,34,35)/b18-13-.
What are the key properties of (Z)-3-[4-[3,5-bis(2-methylbutan-2-yl)-2-(2,2,2-trifluoroethoxy)phenyl]-1-benzothiophen-2-yl]but-2-enoic acid?
(Z)-3-[4-[3,5-bis(2-methylbutan-2-yl)-2-(2,2,2-trifluoroethoxy)phenyl]-1-benzothiophen-2-yl]but-2-enoic acid has a molecular weight of 532.67 g/mol, XLogP of 9.37, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[4-[3,5-bis(2-methylbutan-2-yl)-2-(2,2,2-trifluoroethoxy)phenyl]-1-benzothiophen-2-yl]but-2-enoic acid is sourced from PubChem (CID 67497762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).