4-hydroxy-7-(2-phenylethyl)-3-(1-phenylpropyl)-7-propyl-6H-chromen-2-one

C29H32O3 — CID 54733877

IUPAC4-hydroxy-7-(2-phenylethyl)-3-(1-phenylpropyl)-7-propyl-6H-chromen-2-one
SMILESCCCC1(CCc2ccccc2)C=c2oc(=O)c(C(CC)c3ccccc3)c(O)c2=CC1
InChIInChI=1S/C29H32O3/c1-3-17-29(18-15-21-11-7-5-8-12-21)19-16-24-25(20-29)32-28(31)26(27(24)30)23(4-2)22-13-9-6-10-14-22/h5-14,16,20,23,30H,3-4,15,17-19H2,1-2H3
InChIKeyCJXXEMIEEYSUCT-UHFFFAOYSA-N
MW428.57 g/mol
LogP5.27
Rot. Bonds8

About 4-hydroxy-7-(2-phenylethyl)-3-(1-phenylpropyl)-7-propyl-6H-chromen-2-one

4-hydroxy-7-(2-phenylethyl)-3-(1-phenylpropyl)-7-propyl-6H-chromen-2-one (PubChem CID 54733877) has the molecular formula C29H32O3 and a molecular weight of 428.57 g/mol. Its IUPAC name is 4-hydroxy-7-(2-phenylethyl)-3-(1-phenylpropyl)-7-propyl-6H-chromen-2-one.

Molecular Properties

Compound Name4-hydroxy-7-(2-phenylethyl)-3-(1-phenylpropyl)-7-propyl-6H-chromen-2-one
PubChem CID54733877
Molecular FormulaC29H32O3
Molecular Weight428.57 g/mol
Exact Mass428.24
IUPAC Name4-hydroxy-7-(2-phenylethyl)-3-(1-phenylpropyl)-7-propyl-6H-chromen-2-one
SMILESCCCC1(CCc2ccccc2)C=c2oc(=O)c(C(CC)c3ccccc3)c(O)c2=CC1
InChIInChI=1S/C29H32O3/c1-3-17-29(18-15-21-11-7-5-8-12-21)19-16-24-25(20-29)32-28(31)26(27(24)30)23(4-2)22-13-9-6-10-14-22/h5-14,16,20,23,30H,3-4,15,17-19H2,1-2H3
InChIKeyCJXXEMIEEYSUCT-UHFFFAOYSA-N
XLogP5.27
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.57
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-7-(2-phenylethyl)-3-(1-phenylpropyl)-7-propyl-6H-chromen-2-one?
The IUPAC name of 4-hydroxy-7-(2-phenylethyl)-3-(1-phenylpropyl)-7-propyl-6H-chromen-2-one (CID 54733877) is 4-hydroxy-7-(2-phenylethyl)-3-(1-phenylpropyl)-7-propyl-6H-chromen-2-one.
What is the SMILES notation for 4-hydroxy-7-(2-phenylethyl)-3-(1-phenylpropyl)-7-propyl-6H-chromen-2-one?
The canonical SMILES for 4-hydroxy-7-(2-phenylethyl)-3-(1-phenylpropyl)-7-propyl-6H-chromen-2-one is CCCC1(CCc2ccccc2)C=c2oc(=O)c(C(CC)c3ccccc3)c(O)c2=CC1.
What is the InChIKey of 4-hydroxy-7-(2-phenylethyl)-3-(1-phenylpropyl)-7-propyl-6H-chromen-2-one?
The InChIKey is CJXXEMIEEYSUCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32O3/c1-3-17-29(18-15-21-11-7-5-8-12-21)19-16-24-25(20-29)32-28(31)26(27(24)30)23(4-2)22-13-9-6-10-14-22/h5-14,16,20,23,30H,3-4,15,17-19H2,1-2H3.
What are the key properties of 4-hydroxy-7-(2-phenylethyl)-3-(1-phenylpropyl)-7-propyl-6H-chromen-2-one?
4-hydroxy-7-(2-phenylethyl)-3-(1-phenylpropyl)-7-propyl-6H-chromen-2-one has a molecular weight of 428.57 g/mol, XLogP of 5.27, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-7-(2-phenylethyl)-3-(1-phenylpropyl)-7-propyl-6H-chromen-2-one is sourced from PubChem (CID 54733877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).