N-[4-(2,4-difluorophenoxy)-3-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)phenyl]-2-(3,4-dihydro-2H-chromen-6-yl)acetamide

C31H28F2N2O5 — CID 118116396

IUPACN-[4-(2,4-difluorophenoxy)-3-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)phenyl]-2-(3,4-dihydro-2H-chromen-6-yl)acetamide
SMILESCCOc1cc(=O)n(C)cc1-c1cc(NC(=O)Cc2ccc3c(c2)CCCO3)ccc1Oc1ccc(F)cc1F
InChIInChI=1S/C31H28F2N2O5/c1-3-38-29-17-31(37)35(2)18-24(29)23-16-22(8-11-27(23)40-28-10-7-21(32)15-25(28)33)34-30(36)14-19-6-9-26-20(13-19)5-4-12-39-26/h6-11,13,15-18H,3-5,12,14H2,1-2H3,(H,34,36)
InChIKeyREEDNCPXMDAIDH-UHFFFAOYSA-N
MW546.57 g/mol
LogP6.03
Rot. Bonds8

About N-[4-(2,4-difluorophenoxy)-3-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)phenyl]-2-(3,4-dihydro-2H-chromen-6-yl)acetamide

N-[4-(2,4-difluorophenoxy)-3-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)phenyl]-2-(3,4-dihydro-2H-chromen-6-yl)acetamide (PubChem CID 118116396) has the molecular formula C31H28F2N2O5 and a molecular weight of 546.57 g/mol. Its IUPAC name is N-[4-(2,4-difluorophenoxy)-3-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)phenyl]-2-(3,4-dihydro-2H-chromen-6-yl)acetamide.

Molecular Properties

Compound NameN-[4-(2,4-difluorophenoxy)-3-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)phenyl]-2-(3,4-dihydro-2H-chromen-6-yl)acetamide
PubChem CID118116396
Molecular FormulaC31H28F2N2O5
Molecular Weight546.57 g/mol
Exact Mass546.20
IUPAC NameN-[4-(2,4-difluorophenoxy)-3-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)phenyl]-2-(3,4-dihydro-2H-chromen-6-yl)acetamide
SMILESCCOc1cc(=O)n(C)cc1-c1cc(NC(=O)Cc2ccc3c(c2)CCCO3)ccc1Oc1ccc(F)cc1F
InChIInChI=1S/C31H28F2N2O5/c1-3-38-29-17-31(37)35(2)18-24(29)23-16-22(8-11-27(23)40-28-10-7-21(32)15-25(28)33)34-30(36)14-19-6-9-26-20(13-19)5-4-12-39-26/h6-11,13,15-18H,3-5,12,14H2,1-2H3,(H,34,36)
InChIKeyREEDNCPXMDAIDH-UHFFFAOYSA-N
XLogP6.03
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.57
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2,4-difluorophenoxy)-3-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)phenyl]-2-(3,4-dihydro-2H-chromen-6-yl)acetamide?
The IUPAC name of N-[4-(2,4-difluorophenoxy)-3-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)phenyl]-2-(3,4-dihydro-2H-chromen-6-yl)acetamide (CID 118116396) is N-[4-(2,4-difluorophenoxy)-3-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)phenyl]-2-(3,4-dihydro-2H-chromen-6-yl)acetamide.
What is the SMILES notation for N-[4-(2,4-difluorophenoxy)-3-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)phenyl]-2-(3,4-dihydro-2H-chromen-6-yl)acetamide?
The canonical SMILES for N-[4-(2,4-difluorophenoxy)-3-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)phenyl]-2-(3,4-dihydro-2H-chromen-6-yl)acetamide is CCOc1cc(=O)n(C)cc1-c1cc(NC(=O)Cc2ccc3c(c2)CCCO3)ccc1Oc1ccc(F)cc1F.
What is the InChIKey of N-[4-(2,4-difluorophenoxy)-3-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)phenyl]-2-(3,4-dihydro-2H-chromen-6-yl)acetamide?
The InChIKey is REEDNCPXMDAIDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F2N2O5/c1-3-38-29-17-31(37)35(2)18-24(29)23-16-22(8-11-27(23)40-28-10-7-21(32)15-25(28)33)34-30(36)14-19-6-9-26-20(13-19)5-4-12-39-26/h6-11,13,15-18H,3-5,12,14H2,1-2H3,(H,34,36).
What are the key properties of N-[4-(2,4-difluorophenoxy)-3-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)phenyl]-2-(3,4-dihydro-2H-chromen-6-yl)acetamide?
N-[4-(2,4-difluorophenoxy)-3-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)phenyl]-2-(3,4-dihydro-2H-chromen-6-yl)acetamide has a molecular weight of 546.57 g/mol, XLogP of 6.03, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,4-difluorophenoxy)-3-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)phenyl]-2-(3,4-dihydro-2H-chromen-6-yl)acetamide is sourced from PubChem (CID 118116396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).