5,7-dimethyl-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-phenylchromen-2-one

C29H30N2O2 — CID 71548928

IUPAC5,7-dimethyl-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-phenylchromen-2-one
SMILESCc1cc2oc(=O)cc(-c3ccccc3)c2c(C)c1-c1ccc(CN2CCN(C)CC2)cc1
InChIInChI=1S/C29H30N2O2/c1-20-17-26-29(25(18-27(32)33-26)23-7-5-4-6-8-23)21(2)28(20)24-11-9-22(10-12-24)19-31-15-13-30(3)14-16-31/h4-12,17-18H,13-16,19H2,1-3H3
InChIKeyKUXWORKQNWWGEM-UHFFFAOYSA-N
MW438.57 g/mol
LogP5.49
Rot. Bonds4

About 5,7-dimethyl-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-phenylchromen-2-one

5,7-dimethyl-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-phenylchromen-2-one (PubChem CID 71548928) has the molecular formula C29H30N2O2 and a molecular weight of 438.57 g/mol. Its IUPAC name is 5,7-dimethyl-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-phenylchromen-2-one.

Molecular Properties

Compound Name5,7-dimethyl-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-phenylchromen-2-one
PubChem CID71548928
Molecular FormulaC29H30N2O2
Molecular Weight438.57 g/mol
Exact Mass438.23
IUPAC Name5,7-dimethyl-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-phenylchromen-2-one
SMILESCc1cc2oc(=O)cc(-c3ccccc3)c2c(C)c1-c1ccc(CN2CCN(C)CC2)cc1
InChIInChI=1S/C29H30N2O2/c1-20-17-26-29(25(18-27(32)33-26)23-7-5-4-6-8-23)21(2)28(20)24-11-9-22(10-12-24)19-31-15-13-30(3)14-16-31/h4-12,17-18H,13-16,19H2,1-3H3
InChIKeyKUXWORKQNWWGEM-UHFFFAOYSA-N
XLogP5.49
TPSA36.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.57
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,7-dimethyl-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-phenylchromen-2-one?
The IUPAC name of 5,7-dimethyl-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-phenylchromen-2-one (CID 71548928) is 5,7-dimethyl-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-phenylchromen-2-one.
What is the SMILES notation for 5,7-dimethyl-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-phenylchromen-2-one?
The canonical SMILES for 5,7-dimethyl-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-phenylchromen-2-one is Cc1cc2oc(=O)cc(-c3ccccc3)c2c(C)c1-c1ccc(CN2CCN(C)CC2)cc1.
What is the InChIKey of 5,7-dimethyl-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-phenylchromen-2-one?
The InChIKey is KUXWORKQNWWGEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O2/c1-20-17-26-29(25(18-27(32)33-26)23-7-5-4-6-8-23)21(2)28(20)24-11-9-22(10-12-24)19-31-15-13-30(3)14-16-31/h4-12,17-18H,13-16,19H2,1-3H3.
What are the key properties of 5,7-dimethyl-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-phenylchromen-2-one?
5,7-dimethyl-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-phenylchromen-2-one has a molecular weight of 438.57 g/mol, XLogP of 5.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethyl-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-phenylchromen-2-one is sourced from PubChem (CID 71548928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).