7-[2-(dimethylamino)ethoxy]-6-methoxy-3-[2-[4-methoxy-3-(3-methylphenyl)phenyl]-2-oxoethyl]-8-methylchromen-2-one

C31H33NO6 — CID 58214755

IUPAC7-[2-(dimethylamino)ethoxy]-6-methoxy-3-[2-[4-methoxy-3-(3-methylphenyl)phenyl]-2-oxoethyl]-8-methylchromen-2-one
SMILESCOc1ccc(C(=O)Cc2cc3cc(OC)c(OCCN(C)C)c(C)c3oc2=O)cc1-c1cccc(C)c1
InChIInChI=1S/C31H33NO6/c1-19-8-7-9-21(14-19)25-16-22(10-11-27(25)35-5)26(33)17-24-15-23-18-28(36-6)30(37-13-12-32(3)4)20(2)29(23)38-31(24)34/h7-11,14-16,18H,12-13,17H2,1-6H3
InChIKeyZSNGLUFSUVYZMF-UHFFFAOYSA-N
MW515.61 g/mol
LogP5.46
Rot. Bonds10

About 7-[2-(dimethylamino)ethoxy]-6-methoxy-3-[2-[4-methoxy-3-(3-methylphenyl)phenyl]-2-oxoethyl]-8-methylchromen-2-one

7-[2-(dimethylamino)ethoxy]-6-methoxy-3-[2-[4-methoxy-3-(3-methylphenyl)phenyl]-2-oxoethyl]-8-methylchromen-2-one (PubChem CID 58214755) has the molecular formula C31H33NO6 and a molecular weight of 515.61 g/mol. Its IUPAC name is 7-[2-(dimethylamino)ethoxy]-6-methoxy-3-[2-[4-methoxy-3-(3-methylphenyl)phenyl]-2-oxoethyl]-8-methylchromen-2-one.

Molecular Properties

Compound Name7-[2-(dimethylamino)ethoxy]-6-methoxy-3-[2-[4-methoxy-3-(3-methylphenyl)phenyl]-2-oxoethyl]-8-methylchromen-2-one
PubChem CID58214755
Molecular FormulaC31H33NO6
Molecular Weight515.61 g/mol
Exact Mass515.23
IUPAC Name7-[2-(dimethylamino)ethoxy]-6-methoxy-3-[2-[4-methoxy-3-(3-methylphenyl)phenyl]-2-oxoethyl]-8-methylchromen-2-one
SMILESCOc1ccc(C(=O)Cc2cc3cc(OC)c(OCCN(C)C)c(C)c3oc2=O)cc1-c1cccc(C)c1
InChIInChI=1S/C31H33NO6/c1-19-8-7-9-21(14-19)25-16-22(10-11-27(25)35-5)26(33)17-24-15-23-18-28(36-6)30(37-13-12-32(3)4)20(2)29(23)38-31(24)34/h7-11,14-16,18H,12-13,17H2,1-6H3
InChIKeyZSNGLUFSUVYZMF-UHFFFAOYSA-N
XLogP5.46
TPSA78.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.61
LogP ≤ 55.46
H-Bond Donors ≤ 50
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-(dimethylamino)ethoxy]-6-methoxy-3-[2-[4-methoxy-3-(3-methylphenyl)phenyl]-2-oxoethyl]-8-methylchromen-2-one?
The IUPAC name of 7-[2-(dimethylamino)ethoxy]-6-methoxy-3-[2-[4-methoxy-3-(3-methylphenyl)phenyl]-2-oxoethyl]-8-methylchromen-2-one (CID 58214755) is 7-[2-(dimethylamino)ethoxy]-6-methoxy-3-[2-[4-methoxy-3-(3-methylphenyl)phenyl]-2-oxoethyl]-8-methylchromen-2-one.
What is the SMILES notation for 7-[2-(dimethylamino)ethoxy]-6-methoxy-3-[2-[4-methoxy-3-(3-methylphenyl)phenyl]-2-oxoethyl]-8-methylchromen-2-one?
The canonical SMILES for 7-[2-(dimethylamino)ethoxy]-6-methoxy-3-[2-[4-methoxy-3-(3-methylphenyl)phenyl]-2-oxoethyl]-8-methylchromen-2-one is COc1ccc(C(=O)Cc2cc3cc(OC)c(OCCN(C)C)c(C)c3oc2=O)cc1-c1cccc(C)c1.
What is the InChIKey of 7-[2-(dimethylamino)ethoxy]-6-methoxy-3-[2-[4-methoxy-3-(3-methylphenyl)phenyl]-2-oxoethyl]-8-methylchromen-2-one?
The InChIKey is ZSNGLUFSUVYZMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33NO6/c1-19-8-7-9-21(14-19)25-16-22(10-11-27(25)35-5)26(33)17-24-15-23-18-28(36-6)30(37-13-12-32(3)4)20(2)29(23)38-31(24)34/h7-11,14-16,18H,12-13,17H2,1-6H3.
What are the key properties of 7-[2-(dimethylamino)ethoxy]-6-methoxy-3-[2-[4-methoxy-3-(3-methylphenyl)phenyl]-2-oxoethyl]-8-methylchromen-2-one?
7-[2-(dimethylamino)ethoxy]-6-methoxy-3-[2-[4-methoxy-3-(3-methylphenyl)phenyl]-2-oxoethyl]-8-methylchromen-2-one has a molecular weight of 515.61 g/mol, XLogP of 5.46, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(dimethylamino)ethoxy]-6-methoxy-3-[2-[4-methoxy-3-(3-methylphenyl)phenyl]-2-oxoethyl]-8-methylchromen-2-one is sourced from PubChem (CID 58214755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).