7-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-4-phenylchromen-2-one

C29H30N2O5 — CID 44579084

IUPAC7-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-4-phenylchromen-2-one
SMILESCOc1ccccc1N1CCN(CC(O)COc2ccc3c(-c4ccccc4)cc(=O)oc3c2)CC1
InChIInChI=1S/C29H30N2O5/c1-34-27-10-6-5-9-26(27)31-15-13-30(14-16-31)19-22(32)20-35-23-11-12-24-25(21-7-3-2-4-8-21)18-29(33)36-28(24)17-23/h2-12,17-18,22,32H,13-16,19-20H2,1H3
InChIKeyFQLKGXYFBYVAEC-UHFFFAOYSA-N
MW486.57 g/mol
LogP4.03
Rot. Bonds8

About 7-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-4-phenylchromen-2-one

7-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-4-phenylchromen-2-one (PubChem CID 44579084) has the molecular formula C29H30N2O5 and a molecular weight of 486.57 g/mol. Its IUPAC name is 7-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-4-phenylchromen-2-one.

Molecular Properties

Compound Name7-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-4-phenylchromen-2-one
PubChem CID44579084
Molecular FormulaC29H30N2O5
Molecular Weight486.57 g/mol
Exact Mass486.22
IUPAC Name7-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-4-phenylchromen-2-one
SMILESCOc1ccccc1N1CCN(CC(O)COc2ccc3c(-c4ccccc4)cc(=O)oc3c2)CC1
InChIInChI=1S/C29H30N2O5/c1-34-27-10-6-5-9-26(27)31-15-13-30(14-16-31)19-22(32)20-35-23-11-12-24-25(21-7-3-2-4-8-21)18-29(33)36-28(24)17-23/h2-12,17-18,22,32H,13-16,19-20H2,1H3
InChIKeyFQLKGXYFBYVAEC-UHFFFAOYSA-N
XLogP4.03
TPSA75.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.57
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-4-phenylchromen-2-one?
The IUPAC name of 7-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-4-phenylchromen-2-one (CID 44579084) is 7-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-4-phenylchromen-2-one.
What is the SMILES notation for 7-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-4-phenylchromen-2-one?
The canonical SMILES for 7-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-4-phenylchromen-2-one is COc1ccccc1N1CCN(CC(O)COc2ccc3c(-c4ccccc4)cc(=O)oc3c2)CC1.
What is the InChIKey of 7-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-4-phenylchromen-2-one?
The InChIKey is FQLKGXYFBYVAEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O5/c1-34-27-10-6-5-9-26(27)31-15-13-30(14-16-31)19-22(32)20-35-23-11-12-24-25(21-7-3-2-4-8-21)18-29(33)36-28(24)17-23/h2-12,17-18,22,32H,13-16,19-20H2,1H3.
What are the key properties of 7-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-4-phenylchromen-2-one?
7-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-4-phenylchromen-2-one has a molecular weight of 486.57 g/mol, XLogP of 4.03, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-4-phenylchromen-2-one is sourced from PubChem (CID 44579084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).