6-fluoro-7-[(S)-(3-fluoro-4-methoxyphenyl)-pyridin-4-ylmethoxy]-8-methyl-2,3-dihydrochromen-4-one

C23H19F2NO4 — CID 166783453

IUPAC6-fluoro-7-[(S)-(3-fluoro-4-methoxyphenyl)-pyridin-4-ylmethoxy]-8-methyl-2,3-dihydrochromen-4-one
SMILESCOc1ccc([C@@H](Oc2c(F)cc3c(c2C)OCCC3=O)c2ccncc2)cc1F
InChIInChI=1S/C23H19F2NO4/c1-13-21-16(19(27)7-10-29-21)12-18(25)22(13)30-23(14-5-8-26-9-6-14)15-3-4-20(28-2)17(24)11-15/h3-6,8-9,11-12,23H,7,10H2,1-2H3/t23-/m0/s1
InChIKeyXNDPZGNJEKXEJW-QHCPKHFHSA-N
MW411.40 g/mol
LogP4.81
Rot. Bonds5

About 6-fluoro-7-[(S)-(3-fluoro-4-methoxyphenyl)-pyridin-4-ylmethoxy]-8-methyl-2,3-dihydrochromen-4-one

6-fluoro-7-[(S)-(3-fluoro-4-methoxyphenyl)-pyridin-4-ylmethoxy]-8-methyl-2,3-dihydrochromen-4-one (PubChem CID 166783453) has the molecular formula C23H19F2NO4 and a molecular weight of 411.40 g/mol. Its IUPAC name is 6-fluoro-7-[(S)-(3-fluoro-4-methoxyphenyl)-pyridin-4-ylmethoxy]-8-methyl-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name6-fluoro-7-[(S)-(3-fluoro-4-methoxyphenyl)-pyridin-4-ylmethoxy]-8-methyl-2,3-dihydrochromen-4-one
PubChem CID166783453
Molecular FormulaC23H19F2NO4
Molecular Weight411.40 g/mol
Exact Mass411.13
IUPAC Name6-fluoro-7-[(S)-(3-fluoro-4-methoxyphenyl)-pyridin-4-ylmethoxy]-8-methyl-2,3-dihydrochromen-4-one
SMILESCOc1ccc([C@@H](Oc2c(F)cc3c(c2C)OCCC3=O)c2ccncc2)cc1F
InChIInChI=1S/C23H19F2NO4/c1-13-21-16(19(27)7-10-29-21)12-18(25)22(13)30-23(14-5-8-26-9-6-14)15-3-4-20(28-2)17(24)11-15/h3-6,8-9,11-12,23H,7,10H2,1-2H3/t23-/m0/s1
InChIKeyXNDPZGNJEKXEJW-QHCPKHFHSA-N
XLogP4.81
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.40
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6-fluoro-7-[(S)-(3-fluoro-4-methoxyphenyl)-pyridin-4-ylmethoxy]-8-methyl-2,3-dihydrochromen-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-7-[(S)-(3-fluoro-4-methoxyphenyl)-pyridin-4-ylmethoxy]-8-methyl-2,3-dihydrochromen-4-one?
The IUPAC name of 6-fluoro-7-[(S)-(3-fluoro-4-methoxyphenyl)-pyridin-4-ylmethoxy]-8-methyl-2,3-dihydrochromen-4-one (CID 166783453) is 6-fluoro-7-[(S)-(3-fluoro-4-methoxyphenyl)-pyridin-4-ylmethoxy]-8-methyl-2,3-dihydrochromen-4-one.
What is the SMILES notation for 6-fluoro-7-[(S)-(3-fluoro-4-methoxyphenyl)-pyridin-4-ylmethoxy]-8-methyl-2,3-dihydrochromen-4-one?
The canonical SMILES for 6-fluoro-7-[(S)-(3-fluoro-4-methoxyphenyl)-pyridin-4-ylmethoxy]-8-methyl-2,3-dihydrochromen-4-one is COc1ccc([C@@H](Oc2c(F)cc3c(c2C)OCCC3=O)c2ccncc2)cc1F.
What is the InChIKey of 6-fluoro-7-[(S)-(3-fluoro-4-methoxyphenyl)-pyridin-4-ylmethoxy]-8-methyl-2,3-dihydrochromen-4-one?
The InChIKey is XNDPZGNJEKXEJW-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H19F2NO4/c1-13-21-16(19(27)7-10-29-21)12-18(25)22(13)30-23(14-5-8-26-9-6-14)15-3-4-20(28-2)17(24)11-15/h3-6,8-9,11-12,23H,7,10H2,1-2H3/t23-/m0/s1.
What are the key properties of 6-fluoro-7-[(S)-(3-fluoro-4-methoxyphenyl)-pyridin-4-ylmethoxy]-8-methyl-2,3-dihydrochromen-4-one?
6-fluoro-7-[(S)-(3-fluoro-4-methoxyphenyl)-pyridin-4-ylmethoxy]-8-methyl-2,3-dihydrochromen-4-one has a molecular weight of 411.40 g/mol, XLogP of 4.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-7-[(S)-(3-fluoro-4-methoxyphenyl)-pyridin-4-ylmethoxy]-8-methyl-2,3-dihydrochromen-4-one is sourced from PubChem (CID 166783453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).