2,3,3-tris(1H-inden-1-yl)prop-2-enoic acid

C30H22O2 — CID 151679276

IUPAC2,3,3-tris(1H-inden-1-yl)prop-2-enoic acid
SMILESO=C(O)C(=C(C1C=Cc2ccccc21)C1C=Cc2ccccc21)C1C=Cc2ccccc21
InChIInChI=1S/C30H22O2/c31-30(32)29(27-18-15-21-9-3-6-12-24(21)27)28(25-16-13-19-7-1-4-10-22(19)25)26-17-14-20-8-2-5-11-23(20)26/h1-18,25-27H,(H,31,32)
InChIKeyRAELMDHROQYCCY-UHFFFAOYSA-N
MW414.50 g/mol
LogP6.80
Rot. Bonds4

About 2,3,3-tris(1H-inden-1-yl)prop-2-enoic acid

2,3,3-tris(1H-inden-1-yl)prop-2-enoic acid (PubChem CID 151679276) has the molecular formula C30H22O2 and a molecular weight of 414.50 g/mol. Its IUPAC name is 2,3,3-tris(1H-inden-1-yl)prop-2-enoic acid.

Molecular Properties

Compound Name2,3,3-tris(1H-inden-1-yl)prop-2-enoic acid
PubChem CID151679276
Molecular FormulaC30H22O2
Molecular Weight414.50 g/mol
Exact Mass414.16
IUPAC Name2,3,3-tris(1H-inden-1-yl)prop-2-enoic acid
SMILESO=C(O)C(=C(C1C=Cc2ccccc21)C1C=Cc2ccccc21)C1C=Cc2ccccc21
InChIInChI=1S/C30H22O2/c31-30(32)29(27-18-15-21-9-3-6-12-24(21)27)28(25-16-13-19-7-1-4-10-22(19)25)26-17-14-20-8-2-5-11-23(20)26/h1-18,25-27H,(H,31,32)
InChIKeyRAELMDHROQYCCY-UHFFFAOYSA-N
XLogP6.80
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.50
LogP ≤ 56.80
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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Related Compounds

1H-indene-1-carboxylic acid;2,2,2-trifluoroacetic acid
CID 158788540
2-[(1S)-1H-inden-1-yl]-N,N-dimethyl-2-oxoacetamide
CID 98521083
2-(1H-inden-1-yl)hex-2-enoic acid
CID 150371655
acetic acid;ethyl 1H-indene-1-carboxylate
CID 174482190
1-prop-1-en-2-yl-1H-indene
CID 12058678
3-(1H-inden-1-yl)-2-methylprop-2-enoic acid
CID 67527584
2-(1H-inden-1-ylsulfonyl)acetic acid
CID 88639487
1H-inden-1-amine
CID 14298803
2-[[(1R)-1H-inden-1-yl]amino]acetic acid
CID 40800894
1-methanidyl-1H-indene;zirconium
CID 172710761
hydron;1H-inden-1-ol
CID 174812636
1-[tris(1H-inden-1-yl)methyl]-1H-indene
CID 57113891

Frequently Asked Questions

What is the IUPAC name of 2,3,3-tris(1H-inden-1-yl)prop-2-enoic acid?
The IUPAC name of 2,3,3-tris(1H-inden-1-yl)prop-2-enoic acid (CID 151679276) is 2,3,3-tris(1H-inden-1-yl)prop-2-enoic acid.
What is the SMILES notation for 2,3,3-tris(1H-inden-1-yl)prop-2-enoic acid?
The canonical SMILES for 2,3,3-tris(1H-inden-1-yl)prop-2-enoic acid is O=C(O)C(=C(C1C=Cc2ccccc21)C1C=Cc2ccccc21)C1C=Cc2ccccc21.
What is the InChIKey of 2,3,3-tris(1H-inden-1-yl)prop-2-enoic acid?
The InChIKey is RAELMDHROQYCCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22O2/c31-30(32)29(27-18-15-21-9-3-6-12-24(21)27)28(25-16-13-19-7-1-4-10-22(19)25)26-17-14-20-8-2-5-11-23(20)26/h1-18,25-27H,(H,31,32).
What are the key properties of 2,3,3-tris(1H-inden-1-yl)prop-2-enoic acid?
2,3,3-tris(1H-inden-1-yl)prop-2-enoic acid has a molecular weight of 414.50 g/mol, XLogP of 6.80, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3-tris(1H-inden-1-yl)prop-2-enoic acid is sourced from PubChem (CID 151679276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).