2-[(3E)-5-fluoro-6-methoxy-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]acetic acid

C21H19FO5S — CID 19356664

IUPAC2-[(3E)-5-fluoro-6-methoxy-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]acetic acid
SMILESCOc1cc2c(cc1F)/C(=C/c1ccc(S(C)(=O)=O)cc1)C(C)=C2CC(=O)O
InChIInChI=1S/C21H19FO5S/c1-12-15(8-13-4-6-14(7-5-13)28(3,25)26)17-9-19(22)20(27-2)10-18(17)16(12)11-21(23)24/h4-10H,11H2,1-3H3,(H,23,24)/b15-8+
InChIKeyBRVWMQWIYCTLEX-OVCLIPMQSA-N
MW402.44 g/mol
LogP4.04
Rot. Bonds5

About 2-[(3E)-5-fluoro-6-methoxy-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]acetic acid

2-[(3E)-5-fluoro-6-methoxy-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]acetic acid (PubChem CID 19356664) has the molecular formula C21H19FO5S and a molecular weight of 402.44 g/mol. Its IUPAC name is 2-[(3E)-5-fluoro-6-methoxy-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(3E)-5-fluoro-6-methoxy-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]acetic acid
PubChem CID19356664
Molecular FormulaC21H19FO5S
Molecular Weight402.44 g/mol
Exact Mass402.09
IUPAC Name2-[(3E)-5-fluoro-6-methoxy-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]acetic acid
SMILESCOc1cc2c(cc1F)/C(=C/c1ccc(S(C)(=O)=O)cc1)C(C)=C2CC(=O)O
InChIInChI=1S/C21H19FO5S/c1-12-15(8-13-4-6-14(7-5-13)28(3,25)26)17-9-19(22)20(27-2)10-18(17)16(12)11-21(23)24/h4-10H,11H2,1-3H3,(H,23,24)/b15-8+
InChIKeyBRVWMQWIYCTLEX-OVCLIPMQSA-N
XLogP4.04
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.44
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3E)-5-fluoro-6-methoxy-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]acetic acid?
The IUPAC name of 2-[(3E)-5-fluoro-6-methoxy-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]acetic acid (CID 19356664) is 2-[(3E)-5-fluoro-6-methoxy-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]acetic acid.
What is the SMILES notation for 2-[(3E)-5-fluoro-6-methoxy-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]acetic acid?
The canonical SMILES for 2-[(3E)-5-fluoro-6-methoxy-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]acetic acid is COc1cc2c(cc1F)/C(=C/c1ccc(S(C)(=O)=O)cc1)C(C)=C2CC(=O)O.
What is the InChIKey of 2-[(3E)-5-fluoro-6-methoxy-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]acetic acid?
The InChIKey is BRVWMQWIYCTLEX-OVCLIPMQSA-N. The full InChI is InChI=1S/C21H19FO5S/c1-12-15(8-13-4-6-14(7-5-13)28(3,25)26)17-9-19(22)20(27-2)10-18(17)16(12)11-21(23)24/h4-10H,11H2,1-3H3,(H,23,24)/b15-8+.
What are the key properties of 2-[(3E)-5-fluoro-6-methoxy-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]acetic acid?
2-[(3E)-5-fluoro-6-methoxy-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]acetic acid has a molecular weight of 402.44 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E)-5-fluoro-6-methoxy-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]acetic acid is sourced from PubChem (CID 19356664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).