8-[(dibenzylamino)methyl]-7-[(4-methoxyphenyl)methoxy]-2-methylchromen-4-one

C33H31NO4 — CID 46933664

IUPAC8-[(dibenzylamino)methyl]-7-[(4-methoxyphenyl)methoxy]-2-methylchromen-4-one
SMILESCOc1ccc(COc2ccc3c(=O)cc(C)oc3c2CN(Cc2ccccc2)Cc2ccccc2)cc1
InChIInChI=1S/C33H31NO4/c1-24-19-31(35)29-17-18-32(37-23-27-13-15-28(36-2)16-14-27)30(33(29)38-24)22-34(20-25-9-5-3-6-10-25)21-26-11-7-4-8-12-26/h3-19H,20-23H2,1-2H3
InChIKeyVASZLQQTOAFVHM-UHFFFAOYSA-N
MW505.61 g/mol
LogP6.89
Rot. Bonds10

About 8-[(dibenzylamino)methyl]-7-[(4-methoxyphenyl)methoxy]-2-methylchromen-4-one

8-[(dibenzylamino)methyl]-7-[(4-methoxyphenyl)methoxy]-2-methylchromen-4-one (PubChem CID 46933664) has the molecular formula C33H31NO4 and a molecular weight of 505.61 g/mol. Its IUPAC name is 8-[(dibenzylamino)methyl]-7-[(4-methoxyphenyl)methoxy]-2-methylchromen-4-one.

Molecular Properties

Compound Name8-[(dibenzylamino)methyl]-7-[(4-methoxyphenyl)methoxy]-2-methylchromen-4-one
PubChem CID46933664
Molecular FormulaC33H31NO4
Molecular Weight505.61 g/mol
Exact Mass505.23
IUPAC Name8-[(dibenzylamino)methyl]-7-[(4-methoxyphenyl)methoxy]-2-methylchromen-4-one
SMILESCOc1ccc(COc2ccc3c(=O)cc(C)oc3c2CN(Cc2ccccc2)Cc2ccccc2)cc1
InChIInChI=1S/C33H31NO4/c1-24-19-31(35)29-17-18-32(37-23-27-13-15-28(36-2)16-14-27)30(33(29)38-24)22-34(20-25-9-5-3-6-10-25)21-26-11-7-4-8-12-26/h3-19H,20-23H2,1-2H3
InChIKeyVASZLQQTOAFVHM-UHFFFAOYSA-N
XLogP6.89
TPSA51.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.61
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-[(dibenzylamino)methyl]-7-[(4-methoxyphenyl)methoxy]-2-methylchromen-4-one?
The IUPAC name of 8-[(dibenzylamino)methyl]-7-[(4-methoxyphenyl)methoxy]-2-methylchromen-4-one (CID 46933664) is 8-[(dibenzylamino)methyl]-7-[(4-methoxyphenyl)methoxy]-2-methylchromen-4-one.
What is the SMILES notation for 8-[(dibenzylamino)methyl]-7-[(4-methoxyphenyl)methoxy]-2-methylchromen-4-one?
The canonical SMILES for 8-[(dibenzylamino)methyl]-7-[(4-methoxyphenyl)methoxy]-2-methylchromen-4-one is COc1ccc(COc2ccc3c(=O)cc(C)oc3c2CN(Cc2ccccc2)Cc2ccccc2)cc1.
What is the InChIKey of 8-[(dibenzylamino)methyl]-7-[(4-methoxyphenyl)methoxy]-2-methylchromen-4-one?
The InChIKey is VASZLQQTOAFVHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31NO4/c1-24-19-31(35)29-17-18-32(37-23-27-13-15-28(36-2)16-14-27)30(33(29)38-24)22-34(20-25-9-5-3-6-10-25)21-26-11-7-4-8-12-26/h3-19H,20-23H2,1-2H3.
What are the key properties of 8-[(dibenzylamino)methyl]-7-[(4-methoxyphenyl)methoxy]-2-methylchromen-4-one?
8-[(dibenzylamino)methyl]-7-[(4-methoxyphenyl)methoxy]-2-methylchromen-4-one has a molecular weight of 505.61 g/mol, XLogP of 6.89, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(dibenzylamino)methyl]-7-[(4-methoxyphenyl)methoxy]-2-methylchromen-4-one is sourced from PubChem (CID 46933664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).