2-[(3Z,4Z,5Z)-4-ethylidene-5-(2-fluoroprop-2-enylidene)-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]cyclopenten-1-yl]acetic acid

C21H21FO3S — CID 166855335

IUPAC2-[(3Z,4Z,5Z)-4-ethylidene-5-(2-fluoroprop-2-enylidene)-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]cyclopenten-1-yl]acetic acid
SMILESC=C(F)/C=C1/C(CC(=O)O)=C(C)C(=C/c2ccc(S(C)=O)cc2)/C1=C/C
InChIInChI=1S/C21H21FO3S/c1-5-17-18(11-15-6-8-16(9-7-15)26(4)25)14(3)19(12-21(23)24)20(17)10-13(2)22/h5-11H,2,12H2,1,3-4H3,(H,23,24)/b17-5-,18-11-,20-10+
InChIKeyIJPJSIXTCGSITH-WTLABLLDSA-N
MW372.46 g/mol
LogP4.97
Rot. Bonds5

About 2-[(3Z,4Z,5Z)-4-ethylidene-5-(2-fluoroprop-2-enylidene)-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]cyclopenten-1-yl]acetic acid

2-[(3Z,4Z,5Z)-4-ethylidene-5-(2-fluoroprop-2-enylidene)-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]cyclopenten-1-yl]acetic acid (PubChem CID 166855335) has the molecular formula C21H21FO3S and a molecular weight of 372.46 g/mol. Its IUPAC name is 2-[(3Z,4Z,5Z)-4-ethylidene-5-(2-fluoroprop-2-enylidene)-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]cyclopenten-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(3Z,4Z,5Z)-4-ethylidene-5-(2-fluoroprop-2-enylidene)-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]cyclopenten-1-yl]acetic acid
PubChem CID166855335
Molecular FormulaC21H21FO3S
Molecular Weight372.46 g/mol
Exact Mass372.12
IUPAC Name2-[(3Z,4Z,5Z)-4-ethylidene-5-(2-fluoroprop-2-enylidene)-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]cyclopenten-1-yl]acetic acid
SMILESC=C(F)/C=C1/C(CC(=O)O)=C(C)C(=C/c2ccc(S(C)=O)cc2)/C1=C/C
InChIInChI=1S/C21H21FO3S/c1-5-17-18(11-15-6-8-16(9-7-15)26(4)25)14(3)19(12-21(23)24)20(17)10-13(2)22/h5-11H,2,12H2,1,3-4H3,(H,23,24)/b17-5-,18-11-,20-10+
InChIKeyIJPJSIXTCGSITH-WTLABLLDSA-N
XLogP4.97
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.46
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(3Z,4Z,5Z)-4-ethylidene-5-(2-fluoroprop-2-enylidene)-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]cyclopenten-1-yl]acetic acid?
The IUPAC name of 2-[(3Z,4Z,5Z)-4-ethylidene-5-(2-fluoroprop-2-enylidene)-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]cyclopenten-1-yl]acetic acid (CID 166855335) is 2-[(3Z,4Z,5Z)-4-ethylidene-5-(2-fluoroprop-2-enylidene)-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]cyclopenten-1-yl]acetic acid.
What is the SMILES notation for 2-[(3Z,4Z,5Z)-4-ethylidene-5-(2-fluoroprop-2-enylidene)-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]cyclopenten-1-yl]acetic acid?
The canonical SMILES for 2-[(3Z,4Z,5Z)-4-ethylidene-5-(2-fluoroprop-2-enylidene)-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]cyclopenten-1-yl]acetic acid is C=C(F)/C=C1/C(CC(=O)O)=C(C)C(=C/c2ccc(S(C)=O)cc2)/C1=C/C.
What is the InChIKey of 2-[(3Z,4Z,5Z)-4-ethylidene-5-(2-fluoroprop-2-enylidene)-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]cyclopenten-1-yl]acetic acid?
The InChIKey is IJPJSIXTCGSITH-WTLABLLDSA-N. The full InChI is InChI=1S/C21H21FO3S/c1-5-17-18(11-15-6-8-16(9-7-15)26(4)25)14(3)19(12-21(23)24)20(17)10-13(2)22/h5-11H,2,12H2,1,3-4H3,(H,23,24)/b17-5-,18-11-,20-10+.
What are the key properties of 2-[(3Z,4Z,5Z)-4-ethylidene-5-(2-fluoroprop-2-enylidene)-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]cyclopenten-1-yl]acetic acid?
2-[(3Z,4Z,5Z)-4-ethylidene-5-(2-fluoroprop-2-enylidene)-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]cyclopenten-1-yl]acetic acid has a molecular weight of 372.46 g/mol, XLogP of 4.97, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3Z,4Z,5Z)-4-ethylidene-5-(2-fluoroprop-2-enylidene)-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]cyclopenten-1-yl]acetic acid is sourced from PubChem (CID 166855335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).