3-[bis[4-[methyl(propan-2-yl)amino]phenyl]methyl]-6-methylchromen-4-one

C31H36N2O2 — CID 139223354

IUPAC3-[bis[4-[methyl(propan-2-yl)amino]phenyl]methyl]-6-methylchromen-4-one
SMILESCc1ccc2occ(C(c3ccc(N(C)C(C)C)cc3)c3ccc(N(C)C(C)C)cc3)c(=O)c2c1
InChIInChI=1S/C31H36N2O2/c1-20(2)32(6)25-13-9-23(10-14-25)30(24-11-15-26(16-12-24)33(7)21(3)4)28-19-35-29-17-8-22(5)18-27(29)31(28)34/h8-21,30H,1-7H3
InChIKeyHDOIFRBDVYXJQK-UHFFFAOYSA-N
MW468.64 g/mol
LogP6.97
Rot. Bonds7

About 3-[bis[4-[methyl(propan-2-yl)amino]phenyl]methyl]-6-methylchromen-4-one

3-[bis[4-[methyl(propan-2-yl)amino]phenyl]methyl]-6-methylchromen-4-one (PubChem CID 139223354) has the molecular formula C31H36N2O2 and a molecular weight of 468.64 g/mol. Its IUPAC name is 3-[bis[4-[methyl(propan-2-yl)amino]phenyl]methyl]-6-methylchromen-4-one.

Molecular Properties

Compound Name3-[bis[4-[methyl(propan-2-yl)amino]phenyl]methyl]-6-methylchromen-4-one
PubChem CID139223354
Molecular FormulaC31H36N2O2
Molecular Weight468.64 g/mol
Exact Mass468.28
IUPAC Name3-[bis[4-[methyl(propan-2-yl)amino]phenyl]methyl]-6-methylchromen-4-one
SMILESCc1ccc2occ(C(c3ccc(N(C)C(C)C)cc3)c3ccc(N(C)C(C)C)cc3)c(=O)c2c1
InChIInChI=1S/C31H36N2O2/c1-20(2)32(6)25-13-9-23(10-14-25)30(24-11-15-26(16-12-24)33(7)21(3)4)28-19-35-29-17-8-22(5)18-27(29)31(28)34/h8-21,30H,1-7H3
InChIKeyHDOIFRBDVYXJQK-UHFFFAOYSA-N
XLogP6.97
TPSA36.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.64
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[bis[4-[methyl(propan-2-yl)amino]phenyl]methyl]-6-methylchromen-4-one?
The IUPAC name of 3-[bis[4-[methyl(propan-2-yl)amino]phenyl]methyl]-6-methylchromen-4-one (CID 139223354) is 3-[bis[4-[methyl(propan-2-yl)amino]phenyl]methyl]-6-methylchromen-4-one.
What is the SMILES notation for 3-[bis[4-[methyl(propan-2-yl)amino]phenyl]methyl]-6-methylchromen-4-one?
The canonical SMILES for 3-[bis[4-[methyl(propan-2-yl)amino]phenyl]methyl]-6-methylchromen-4-one is Cc1ccc2occ(C(c3ccc(N(C)C(C)C)cc3)c3ccc(N(C)C(C)C)cc3)c(=O)c2c1.
What is the InChIKey of 3-[bis[4-[methyl(propan-2-yl)amino]phenyl]methyl]-6-methylchromen-4-one?
The InChIKey is HDOIFRBDVYXJQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N2O2/c1-20(2)32(6)25-13-9-23(10-14-25)30(24-11-15-26(16-12-24)33(7)21(3)4)28-19-35-29-17-8-22(5)18-27(29)31(28)34/h8-21,30H,1-7H3.
What are the key properties of 3-[bis[4-[methyl(propan-2-yl)amino]phenyl]methyl]-6-methylchromen-4-one?
3-[bis[4-[methyl(propan-2-yl)amino]phenyl]methyl]-6-methylchromen-4-one has a molecular weight of 468.64 g/mol, XLogP of 6.97, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis[4-[methyl(propan-2-yl)amino]phenyl]methyl]-6-methylchromen-4-one is sourced from PubChem (CID 139223354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).