4-[2-(dimethylamino)ethoxy]-6-[6-[(4-methoxyphenyl)methoxy]pyridine-3-carbonyl]-2-methylxanthen-9-one

C32H30N2O6 — CID 139462518

IUPAC4-[2-(dimethylamino)ethoxy]-6-[6-[(4-methoxyphenyl)methoxy]pyridine-3-carbonyl]-2-methylxanthen-9-one
SMILESCOc1ccc(COc2ccc(C(=O)c3ccc4c(=O)c5cc(C)cc(OCCN(C)C)c5oc4c3)cn2)cc1
InChIInChI=1S/C32H30N2O6/c1-20-15-26-31(36)25-11-7-22(17-27(25)40-32(26)28(16-20)38-14-13-34(2)3)30(35)23-8-12-29(33-18-23)39-19-21-5-9-24(37-4)10-6-21/h5-12,15-18H,13-14,19H2,1-4H3
InChIKeyRQDFXZISQSPTHY-UHFFFAOYSA-N
MW538.60 g/mol
LogP5.41
Rot. Bonds10

About 4-[2-(dimethylamino)ethoxy]-6-[6-[(4-methoxyphenyl)methoxy]pyridine-3-carbonyl]-2-methylxanthen-9-one

4-[2-(dimethylamino)ethoxy]-6-[6-[(4-methoxyphenyl)methoxy]pyridine-3-carbonyl]-2-methylxanthen-9-one (PubChem CID 139462518) has the molecular formula C32H30N2O6 and a molecular weight of 538.60 g/mol. Its IUPAC name is 4-[2-(dimethylamino)ethoxy]-6-[6-[(4-methoxyphenyl)methoxy]pyridine-3-carbonyl]-2-methylxanthen-9-one.

Molecular Properties

Compound Name4-[2-(dimethylamino)ethoxy]-6-[6-[(4-methoxyphenyl)methoxy]pyridine-3-carbonyl]-2-methylxanthen-9-one
PubChem CID139462518
Molecular FormulaC32H30N2O6
Molecular Weight538.60 g/mol
Exact Mass538.21
IUPAC Name4-[2-(dimethylamino)ethoxy]-6-[6-[(4-methoxyphenyl)methoxy]pyridine-3-carbonyl]-2-methylxanthen-9-one
SMILESCOc1ccc(COc2ccc(C(=O)c3ccc4c(=O)c5cc(C)cc(OCCN(C)C)c5oc4c3)cn2)cc1
InChIInChI=1S/C32H30N2O6/c1-20-15-26-31(36)25-11-7-22(17-27(25)40-32(26)28(16-20)38-14-13-34(2)3)30(35)23-8-12-29(33-18-23)39-19-21-5-9-24(37-4)10-6-21/h5-12,15-18H,13-14,19H2,1-4H3
InChIKeyRQDFXZISQSPTHY-UHFFFAOYSA-N
XLogP5.41
TPSA91.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.60
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(dimethylamino)ethoxy]-6-[6-[(4-methoxyphenyl)methoxy]pyridine-3-carbonyl]-2-methylxanthen-9-one?
The IUPAC name of 4-[2-(dimethylamino)ethoxy]-6-[6-[(4-methoxyphenyl)methoxy]pyridine-3-carbonyl]-2-methylxanthen-9-one (CID 139462518) is 4-[2-(dimethylamino)ethoxy]-6-[6-[(4-methoxyphenyl)methoxy]pyridine-3-carbonyl]-2-methylxanthen-9-one.
What is the SMILES notation for 4-[2-(dimethylamino)ethoxy]-6-[6-[(4-methoxyphenyl)methoxy]pyridine-3-carbonyl]-2-methylxanthen-9-one?
The canonical SMILES for 4-[2-(dimethylamino)ethoxy]-6-[6-[(4-methoxyphenyl)methoxy]pyridine-3-carbonyl]-2-methylxanthen-9-one is COc1ccc(COc2ccc(C(=O)c3ccc4c(=O)c5cc(C)cc(OCCN(C)C)c5oc4c3)cn2)cc1.
What is the InChIKey of 4-[2-(dimethylamino)ethoxy]-6-[6-[(4-methoxyphenyl)methoxy]pyridine-3-carbonyl]-2-methylxanthen-9-one?
The InChIKey is RQDFXZISQSPTHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N2O6/c1-20-15-26-31(36)25-11-7-22(17-27(25)40-32(26)28(16-20)38-14-13-34(2)3)30(35)23-8-12-29(33-18-23)39-19-21-5-9-24(37-4)10-6-21/h5-12,15-18H,13-14,19H2,1-4H3.
What are the key properties of 4-[2-(dimethylamino)ethoxy]-6-[6-[(4-methoxyphenyl)methoxy]pyridine-3-carbonyl]-2-methylxanthen-9-one?
4-[2-(dimethylamino)ethoxy]-6-[6-[(4-methoxyphenyl)methoxy]pyridine-3-carbonyl]-2-methylxanthen-9-one has a molecular weight of 538.60 g/mol, XLogP of 5.41, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(dimethylamino)ethoxy]-6-[6-[(4-methoxyphenyl)methoxy]pyridine-3-carbonyl]-2-methylxanthen-9-one is sourced from PubChem (CID 139462518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).