2-(3H-inden-1-yl)-3-phenylprop-2-enoic acid

C18H14O2 — CID 67465174

IUPAC2-(3H-inden-1-yl)-3-phenylprop-2-enoic acid
SMILESO=C(O)C(=Cc1ccccc1)C1=CCc2ccccc21
InChIInChI=1S/C18H14O2/c19-18(20)17(12-13-6-2-1-3-7-13)16-11-10-14-8-4-5-9-15(14)16/h1-9,11-12H,10H2,(H,19,20)
InChIKeyJPYUOLGNPMUDHV-UHFFFAOYSA-N
MW262.31 g/mol
LogP3.79
Rot. Bonds3

About 2-(3H-inden-1-yl)-3-phenylprop-2-enoic acid

2-(3H-inden-1-yl)-3-phenylprop-2-enoic acid (PubChem CID 67465174) has the molecular formula C18H14O2 and a molecular weight of 262.31 g/mol. Its IUPAC name is 2-(3H-inden-1-yl)-3-phenylprop-2-enoic acid.

Molecular Properties

Compound Name2-(3H-inden-1-yl)-3-phenylprop-2-enoic acid
PubChem CID67465174
Molecular FormulaC18H14O2
Molecular Weight262.31 g/mol
Exact Mass262.10
IUPAC Name2-(3H-inden-1-yl)-3-phenylprop-2-enoic acid
SMILESO=C(O)C(=Cc1ccccc1)C1=CCc2ccccc21
InChIInChI=1S/C18H14O2/c19-18(20)17(12-13-6-2-1-3-7-13)16-11-10-14-8-4-5-9-15(14)16/h1-9,11-12H,10H2,(H,19,20)
InChIKeyJPYUOLGNPMUDHV-UHFFFAOYSA-N
XLogP3.79
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 2-(3H-inden-1-yl)-3-phenylprop-2-enoic acid?
The IUPAC name of 2-(3H-inden-1-yl)-3-phenylprop-2-enoic acid (CID 67465174) is 2-(3H-inden-1-yl)-3-phenylprop-2-enoic acid.
What is the SMILES notation for 2-(3H-inden-1-yl)-3-phenylprop-2-enoic acid?
The canonical SMILES for 2-(3H-inden-1-yl)-3-phenylprop-2-enoic acid is O=C(O)C(=Cc1ccccc1)C1=CCc2ccccc21.
What is the InChIKey of 2-(3H-inden-1-yl)-3-phenylprop-2-enoic acid?
The InChIKey is JPYUOLGNPMUDHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O2/c19-18(20)17(12-13-6-2-1-3-7-13)16-11-10-14-8-4-5-9-15(14)16/h1-9,11-12H,10H2,(H,19,20).
What are the key properties of 2-(3H-inden-1-yl)-3-phenylprop-2-enoic acid?
2-(3H-inden-1-yl)-3-phenylprop-2-enoic acid has a molecular weight of 262.31 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3H-inden-1-yl)-3-phenylprop-2-enoic acid is sourced from PubChem (CID 67465174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).