4-hydroxy-3-(1-phenylpropyl)chromen-2-one;2-phenylindene-1,3-dione

C33H26O5 — CID 87581664

IUPAC4-hydroxy-3-(1-phenylpropyl)chromen-2-one;2-phenylindene-1,3-dione
SMILESCCC(c1ccccc1)c1c(O)c2ccccc2oc1=O.O=C1c2ccccc2C(=O)C1c1ccccc1
InChIInChI=1S/C18H16O3.C15H10O2/c1-2-13(12-8-4-3-5-9-12)16-17(19)14-10-6-7-11-15(14)21-18(16)20;16-14-11-8-4-5-9-12(11)15(17)13(14)10-6-2-1-3-7-10/h3-11,13,19H,2H2,1H3;1-9,13H
InChIKeyOMORWYSKBMYWPE-UHFFFAOYSA-N
MW502.57 g/mol
LogP6.89
Rot. Bonds4

About 4-hydroxy-3-(1-phenylpropyl)chromen-2-one;2-phenylindene-1,3-dione

4-hydroxy-3-(1-phenylpropyl)chromen-2-one;2-phenylindene-1,3-dione (PubChem CID 87581664) has the molecular formula C33H26O5 and a molecular weight of 502.57 g/mol. Its IUPAC name is 4-hydroxy-3-(1-phenylpropyl)chromen-2-one;2-phenylindene-1,3-dione.

Molecular Properties

Compound Name4-hydroxy-3-(1-phenylpropyl)chromen-2-one;2-phenylindene-1,3-dione
PubChem CID87581664
Molecular FormulaC33H26O5
Molecular Weight502.57 g/mol
Exact Mass502.18
IUPAC Name4-hydroxy-3-(1-phenylpropyl)chromen-2-one;2-phenylindene-1,3-dione
SMILESCCC(c1ccccc1)c1c(O)c2ccccc2oc1=O.O=C1c2ccccc2C(=O)C1c1ccccc1
InChIInChI=1S/C18H16O3.C15H10O2/c1-2-13(12-8-4-3-5-9-12)16-17(19)14-10-6-7-11-15(14)21-18(16)20;16-14-11-8-4-5-9-12(11)15(17)13(14)10-6-2-1-3-7-10/h3-11,13,19H,2H2,1H3;1-9,13H
InChIKeyOMORWYSKBMYWPE-UHFFFAOYSA-N
XLogP6.89
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.57
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-(1-phenylpropyl)chromen-2-one;2-phenylindene-1,3-dione?
The IUPAC name of 4-hydroxy-3-(1-phenylpropyl)chromen-2-one;2-phenylindene-1,3-dione (CID 87581664) is 4-hydroxy-3-(1-phenylpropyl)chromen-2-one;2-phenylindene-1,3-dione.
What is the SMILES notation for 4-hydroxy-3-(1-phenylpropyl)chromen-2-one;2-phenylindene-1,3-dione?
The canonical SMILES for 4-hydroxy-3-(1-phenylpropyl)chromen-2-one;2-phenylindene-1,3-dione is CCC(c1ccccc1)c1c(O)c2ccccc2oc1=O.O=C1c2ccccc2C(=O)C1c1ccccc1.
What is the InChIKey of 4-hydroxy-3-(1-phenylpropyl)chromen-2-one;2-phenylindene-1,3-dione?
The InChIKey is OMORWYSKBMYWPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O3.C15H10O2/c1-2-13(12-8-4-3-5-9-12)16-17(19)14-10-6-7-11-15(14)21-18(16)20;16-14-11-8-4-5-9-12(11)15(17)13(14)10-6-2-1-3-7-10/h3-11,13,19H,2H2,1H3;1-9,13H.
What are the key properties of 4-hydroxy-3-(1-phenylpropyl)chromen-2-one;2-phenylindene-1,3-dione?
4-hydroxy-3-(1-phenylpropyl)chromen-2-one;2-phenylindene-1,3-dione has a molecular weight of 502.57 g/mol, XLogP of 6.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-(1-phenylpropyl)chromen-2-one;2-phenylindene-1,3-dione is sourced from PubChem (CID 87581664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).