2-[(3Z)-3-benzylidene-6-bromo-2-methylinden-1-yl]acetic acid

C19H15BrO2 — CID 11164100

IUPAC2-[(3Z)-3-benzylidene-6-bromo-2-methylinden-1-yl]acetic acid
SMILESCC1=C(CC(=O)O)c2cc(Br)ccc2/C1=C\c1ccccc1
InChIInChI=1S/C19H15BrO2/c1-12-16(9-13-5-3-2-4-6-13)15-8-7-14(20)10-18(15)17(12)11-19(21)22/h2-10H,11H2,1H3,(H,21,22)/b16-9-
InChIKeyRHKGEVIYSCNFRT-SXGWCWSVSA-N
MW355.23 g/mol
LogP5.25
Rot. Bonds3

About 2-[(3Z)-3-benzylidene-6-bromo-2-methylinden-1-yl]acetic acid

2-[(3Z)-3-benzylidene-6-bromo-2-methylinden-1-yl]acetic acid (PubChem CID 11164100) has the molecular formula C19H15BrO2 and a molecular weight of 355.23 g/mol. Its IUPAC name is 2-[(3Z)-3-benzylidene-6-bromo-2-methylinden-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(3Z)-3-benzylidene-6-bromo-2-methylinden-1-yl]acetic acid
PubChem CID11164100
Molecular FormulaC19H15BrO2
Molecular Weight355.23 g/mol
Exact Mass354.03
IUPAC Name2-[(3Z)-3-benzylidene-6-bromo-2-methylinden-1-yl]acetic acid
SMILESCC1=C(CC(=O)O)c2cc(Br)ccc2/C1=C\c1ccccc1
InChIInChI=1S/C19H15BrO2/c1-12-16(9-13-5-3-2-4-6-13)15-8-7-14(20)10-18(15)17(12)11-19(21)22/h2-10H,11H2,1H3,(H,21,22)/b16-9-
InChIKeyRHKGEVIYSCNFRT-SXGWCWSVSA-N
XLogP5.25
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.23
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-[(3Z)-3-benzylidene-6-bromo-2-methylinden-1-yl]acetic acid?
The IUPAC name of 2-[(3Z)-3-benzylidene-6-bromo-2-methylinden-1-yl]acetic acid (CID 11164100) is 2-[(3Z)-3-benzylidene-6-bromo-2-methylinden-1-yl]acetic acid.
What is the SMILES notation for 2-[(3Z)-3-benzylidene-6-bromo-2-methylinden-1-yl]acetic acid?
The canonical SMILES for 2-[(3Z)-3-benzylidene-6-bromo-2-methylinden-1-yl]acetic acid is CC1=C(CC(=O)O)c2cc(Br)ccc2/C1=C\c1ccccc1.
What is the InChIKey of 2-[(3Z)-3-benzylidene-6-bromo-2-methylinden-1-yl]acetic acid?
The InChIKey is RHKGEVIYSCNFRT-SXGWCWSVSA-N. The full InChI is InChI=1S/C19H15BrO2/c1-12-16(9-13-5-3-2-4-6-13)15-8-7-14(20)10-18(15)17(12)11-19(21)22/h2-10H,11H2,1H3,(H,21,22)/b16-9-.
What are the key properties of 2-[(3Z)-3-benzylidene-6-bromo-2-methylinden-1-yl]acetic acid?
2-[(3Z)-3-benzylidene-6-bromo-2-methylinden-1-yl]acetic acid has a molecular weight of 355.23 g/mol, XLogP of 5.25, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3Z)-3-benzylidene-6-bromo-2-methylinden-1-yl]acetic acid is sourced from PubChem (CID 11164100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).