(E)-3-[2-[(2R,3S)-2-benzoyl-3-hydroxy-2,3-dihydro-1H-indene-1-carbonyl]phenyl]-1-phenylprop-2-en-1-one

C32H24O4 — CID 134834812

IUPAC(E)-3-[2-[(2R,3S)-2-benzoyl-3-hydroxy-2,3-dihydro-1H-indene-1-carbonyl]phenyl]-1-phenylprop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1C(=O)C1c2ccccc2[C@@H](O)[C@@H]1C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C32H24O4/c33-27(22-12-3-1-4-13-22)20-19-21-11-7-8-16-24(21)31(35)28-25-17-9-10-18-26(25)32(36)29(28)30(34)23-14-5-2-6-15-23/h1-20,28-29,32,36H/b20-19+/t28?,29-,32+/m0/s1
InChIKeyJAIWLWUZYYZEJG-SCNPJKPUSA-N
MW472.54 g/mol
LogP6.10
Rot. Bonds7

About (E)-3-[2-[(2R,3S)-2-benzoyl-3-hydroxy-2,3-dihydro-1H-indene-1-carbonyl]phenyl]-1-phenylprop-2-en-1-one

(E)-3-[2-[(2R,3S)-2-benzoyl-3-hydroxy-2,3-dihydro-1H-indene-1-carbonyl]phenyl]-1-phenylprop-2-en-1-one (PubChem CID 134834812) has the molecular formula C32H24O4 and a molecular weight of 472.54 g/mol. Its IUPAC name is (E)-3-[2-[(2R,3S)-2-benzoyl-3-hydroxy-2,3-dihydro-1H-indene-1-carbonyl]phenyl]-1-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[2-[(2R,3S)-2-benzoyl-3-hydroxy-2,3-dihydro-1H-indene-1-carbonyl]phenyl]-1-phenylprop-2-en-1-one
PubChem CID134834812
Molecular FormulaC32H24O4
Molecular Weight472.54 g/mol
Exact Mass472.17
IUPAC Name(E)-3-[2-[(2R,3S)-2-benzoyl-3-hydroxy-2,3-dihydro-1H-indene-1-carbonyl]phenyl]-1-phenylprop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1C(=O)C1c2ccccc2[C@@H](O)[C@@H]1C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C32H24O4/c33-27(22-12-3-1-4-13-22)20-19-21-11-7-8-16-24(21)31(35)28-25-17-9-10-18-26(25)32(36)29(28)30(34)23-14-5-2-6-15-23/h1-20,28-29,32,36H/b20-19+/t28?,29-,32+/m0/s1
InChIKeyJAIWLWUZYYZEJG-SCNPJKPUSA-N
XLogP6.10
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.54
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (E)-3-[2-[(2R,3S)-2-benzoyl-3-hydroxy-2,3-dihydro-1H-indene-1-carbonyl]phenyl]-1-phenylprop-2-en-1-one?
The IUPAC name of (E)-3-[2-[(2R,3S)-2-benzoyl-3-hydroxy-2,3-dihydro-1H-indene-1-carbonyl]phenyl]-1-phenylprop-2-en-1-one (CID 134834812) is (E)-3-[2-[(2R,3S)-2-benzoyl-3-hydroxy-2,3-dihydro-1H-indene-1-carbonyl]phenyl]-1-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-3-[2-[(2R,3S)-2-benzoyl-3-hydroxy-2,3-dihydro-1H-indene-1-carbonyl]phenyl]-1-phenylprop-2-en-1-one?
The canonical SMILES for (E)-3-[2-[(2R,3S)-2-benzoyl-3-hydroxy-2,3-dihydro-1H-indene-1-carbonyl]phenyl]-1-phenylprop-2-en-1-one is O=C(/C=C/c1ccccc1C(=O)C1c2ccccc2[C@@H](O)[C@@H]1C(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of (E)-3-[2-[(2R,3S)-2-benzoyl-3-hydroxy-2,3-dihydro-1H-indene-1-carbonyl]phenyl]-1-phenylprop-2-en-1-one?
The InChIKey is JAIWLWUZYYZEJG-SCNPJKPUSA-N. The full InChI is InChI=1S/C32H24O4/c33-27(22-12-3-1-4-13-22)20-19-21-11-7-8-16-24(21)31(35)28-25-17-9-10-18-26(25)32(36)29(28)30(34)23-14-5-2-6-15-23/h1-20,28-29,32,36H/b20-19+/t28?,29-,32+/m0/s1.
What are the key properties of (E)-3-[2-[(2R,3S)-2-benzoyl-3-hydroxy-2,3-dihydro-1H-indene-1-carbonyl]phenyl]-1-phenylprop-2-en-1-one?
(E)-3-[2-[(2R,3S)-2-benzoyl-3-hydroxy-2,3-dihydro-1H-indene-1-carbonyl]phenyl]-1-phenylprop-2-en-1-one has a molecular weight of 472.54 g/mol, XLogP of 6.10, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[(2R,3S)-2-benzoyl-3-hydroxy-2,3-dihydro-1H-indene-1-carbonyl]phenyl]-1-phenylprop-2-en-1-one is sourced from PubChem (CID 134834812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).