[5-[(6-fluoroquinolin-2-yl)methoxy]-2-(3-methoxyphenoxy)-3,4-dihydro-2H-chromen-4-yl] 2-(dimethylamino)acetate

C30H29FN2O6 — CID 70400067

IUPAC[5-[(6-fluoroquinolin-2-yl)methoxy]-2-(3-methoxyphenoxy)-3,4-dihydro-2H-chromen-4-yl] 2-(dimethylamino)acetate
SMILESCOc1cccc(OC2CC(OC(=O)CN(C)C)c3c(OCc4ccc5cc(F)ccc5n4)cccc3O2)c1
InChIInChI=1S/C30H29FN2O6/c1-33(2)17-28(34)38-27-16-29(37-23-7-4-6-22(15-23)35-3)39-26-9-5-8-25(30(26)27)36-18-21-12-10-19-14-20(31)11-13-24(19)32-21/h4-15,27,29H,16-18H2,1-3H3
InChIKeyZWBCKBLVZUOEQJ-UHFFFAOYSA-N
MW532.57 g/mol
LogP5.30
Rot. Bonds9

About [5-[(6-fluoroquinolin-2-yl)methoxy]-2-(3-methoxyphenoxy)-3,4-dihydro-2H-chromen-4-yl] 2-(dimethylamino)acetate

[5-[(6-fluoroquinolin-2-yl)methoxy]-2-(3-methoxyphenoxy)-3,4-dihydro-2H-chromen-4-yl] 2-(dimethylamino)acetate (PubChem CID 70400067) has the molecular formula C30H29FN2O6 and a molecular weight of 532.57 g/mol. Its IUPAC name is [5-[(6-fluoroquinolin-2-yl)methoxy]-2-(3-methoxyphenoxy)-3,4-dihydro-2H-chromen-4-yl] 2-(dimethylamino)acetate.

Molecular Properties

Compound Name[5-[(6-fluoroquinolin-2-yl)methoxy]-2-(3-methoxyphenoxy)-3,4-dihydro-2H-chromen-4-yl] 2-(dimethylamino)acetate
PubChem CID70400067
Molecular FormulaC30H29FN2O6
Molecular Weight532.57 g/mol
Exact Mass532.20
IUPAC Name[5-[(6-fluoroquinolin-2-yl)methoxy]-2-(3-methoxyphenoxy)-3,4-dihydro-2H-chromen-4-yl] 2-(dimethylamino)acetate
SMILESCOc1cccc(OC2CC(OC(=O)CN(C)C)c3c(OCc4ccc5cc(F)ccc5n4)cccc3O2)c1
InChIInChI=1S/C30H29FN2O6/c1-33(2)17-28(34)38-27-16-29(37-23-7-4-6-22(15-23)35-3)39-26-9-5-8-25(30(26)27)36-18-21-12-10-19-14-20(31)11-13-24(19)32-21/h4-15,27,29H,16-18H2,1-3H3
InChIKeyZWBCKBLVZUOEQJ-UHFFFAOYSA-N
XLogP5.30
TPSA79.35 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.57
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [5-[(6-fluoroquinolin-2-yl)methoxy]-2-(3-methoxyphenoxy)-3,4-dihydro-2H-chromen-4-yl] 2-(dimethylamino)acetate?
The IUPAC name of [5-[(6-fluoroquinolin-2-yl)methoxy]-2-(3-methoxyphenoxy)-3,4-dihydro-2H-chromen-4-yl] 2-(dimethylamino)acetate (CID 70400067) is [5-[(6-fluoroquinolin-2-yl)methoxy]-2-(3-methoxyphenoxy)-3,4-dihydro-2H-chromen-4-yl] 2-(dimethylamino)acetate.
What is the SMILES notation for [5-[(6-fluoroquinolin-2-yl)methoxy]-2-(3-methoxyphenoxy)-3,4-dihydro-2H-chromen-4-yl] 2-(dimethylamino)acetate?
The canonical SMILES for [5-[(6-fluoroquinolin-2-yl)methoxy]-2-(3-methoxyphenoxy)-3,4-dihydro-2H-chromen-4-yl] 2-(dimethylamino)acetate is COc1cccc(OC2CC(OC(=O)CN(C)C)c3c(OCc4ccc5cc(F)ccc5n4)cccc3O2)c1.
What is the InChIKey of [5-[(6-fluoroquinolin-2-yl)methoxy]-2-(3-methoxyphenoxy)-3,4-dihydro-2H-chromen-4-yl] 2-(dimethylamino)acetate?
The InChIKey is ZWBCKBLVZUOEQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN2O6/c1-33(2)17-28(34)38-27-16-29(37-23-7-4-6-22(15-23)35-3)39-26-9-5-8-25(30(26)27)36-18-21-12-10-19-14-20(31)11-13-24(19)32-21/h4-15,27,29H,16-18H2,1-3H3.
What are the key properties of [5-[(6-fluoroquinolin-2-yl)methoxy]-2-(3-methoxyphenoxy)-3,4-dihydro-2H-chromen-4-yl] 2-(dimethylamino)acetate?
[5-[(6-fluoroquinolin-2-yl)methoxy]-2-(3-methoxyphenoxy)-3,4-dihydro-2H-chromen-4-yl] 2-(dimethylamino)acetate has a molecular weight of 532.57 g/mol, XLogP of 5.30, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(6-fluoroquinolin-2-yl)methoxy]-2-(3-methoxyphenoxy)-3,4-dihydro-2H-chromen-4-yl] 2-(dimethylamino)acetate is sourced from PubChem (CID 70400067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).