1,3-difluoro-5-methylbenzene;ethane;N-[3-[(6-propan-2-yloxy-3,4-dihydro-2H-chromen-4-yl)amino]propyl]acetamide

C26H38F2N2O3 — CID 142873950

IUPAC1,3-difluoro-5-methylbenzene;ethane;N-[3-[(6-propan-2-yloxy-3,4-dihydro-2H-chromen-4-yl)amino]propyl]acetamide
SMILESCC.CC(=O)NCCCNC1CCOc2ccc(OC(C)C)cc21.Cc1cc(F)cc(F)c1
InChIInChI=1S/C17H26N2O3.C7H6F2.C2H6/c1-12(2)22-14-5-6-17-15(11-14)16(7-10-21-17)19-9-4-8-18-13(3)20;1-5-2-6(8)4-7(9)3-5;1-2/h5-6,11-12,16,19H,4,7-10H2,1-3H3,(H,18,20);2-4H,1H3;1-2H3
InChIKeyULNACIBRLCBVCV-UHFFFAOYSA-N
MW464.60 g/mol
LogP5.71
Rot. Bonds7

About 1,3-difluoro-5-methylbenzene;ethane;N-[3-[(6-propan-2-yloxy-3,4-dihydro-2H-chromen-4-yl)amino]propyl]acetamide

1,3-difluoro-5-methylbenzene;ethane;N-[3-[(6-propan-2-yloxy-3,4-dihydro-2H-chromen-4-yl)amino]propyl]acetamide (PubChem CID 142873950) has the molecular formula C26H38F2N2O3 and a molecular weight of 464.60 g/mol. Its IUPAC name is 1,3-difluoro-5-methylbenzene;ethane;N-[3-[(6-propan-2-yloxy-3,4-dihydro-2H-chromen-4-yl)amino]propyl]acetamide.

Molecular Properties

Compound Name1,3-difluoro-5-methylbenzene;ethane;N-[3-[(6-propan-2-yloxy-3,4-dihydro-2H-chromen-4-yl)amino]propyl]acetamide
PubChem CID142873950
Molecular FormulaC26H38F2N2O3
Molecular Weight464.60 g/mol
Exact Mass464.29
IUPAC Name1,3-difluoro-5-methylbenzene;ethane;N-[3-[(6-propan-2-yloxy-3,4-dihydro-2H-chromen-4-yl)amino]propyl]acetamide
SMILESCC.CC(=O)NCCCNC1CCOc2ccc(OC(C)C)cc21.Cc1cc(F)cc(F)c1
InChIInChI=1S/C17H26N2O3.C7H6F2.C2H6/c1-12(2)22-14-5-6-17-15(11-14)16(7-10-21-17)19-9-4-8-18-13(3)20;1-5-2-6(8)4-7(9)3-5;1-2/h5-6,11-12,16,19H,4,7-10H2,1-3H3,(H,18,20);2-4H,1H3;1-2H3
InChIKeyULNACIBRLCBVCV-UHFFFAOYSA-N
XLogP5.71
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.60
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-5-methylbenzene;ethane;N-[3-[(6-propan-2-yloxy-3,4-dihydro-2H-chromen-4-yl)amino]propyl]acetamide?
The IUPAC name of 1,3-difluoro-5-methylbenzene;ethane;N-[3-[(6-propan-2-yloxy-3,4-dihydro-2H-chromen-4-yl)amino]propyl]acetamide (CID 142873950) is 1,3-difluoro-5-methylbenzene;ethane;N-[3-[(6-propan-2-yloxy-3,4-dihydro-2H-chromen-4-yl)amino]propyl]acetamide.
What is the SMILES notation for 1,3-difluoro-5-methylbenzene;ethane;N-[3-[(6-propan-2-yloxy-3,4-dihydro-2H-chromen-4-yl)amino]propyl]acetamide?
The canonical SMILES for 1,3-difluoro-5-methylbenzene;ethane;N-[3-[(6-propan-2-yloxy-3,4-dihydro-2H-chromen-4-yl)amino]propyl]acetamide is CC.CC(=O)NCCCNC1CCOc2ccc(OC(C)C)cc21.Cc1cc(F)cc(F)c1.
What is the InChIKey of 1,3-difluoro-5-methylbenzene;ethane;N-[3-[(6-propan-2-yloxy-3,4-dihydro-2H-chromen-4-yl)amino]propyl]acetamide?
The InChIKey is ULNACIBRLCBVCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O3.C7H6F2.C2H6/c1-12(2)22-14-5-6-17-15(11-14)16(7-10-21-17)19-9-4-8-18-13(3)20;1-5-2-6(8)4-7(9)3-5;1-2/h5-6,11-12,16,19H,4,7-10H2,1-3H3,(H,18,20);2-4H,1H3;1-2H3.
What are the key properties of 1,3-difluoro-5-methylbenzene;ethane;N-[3-[(6-propan-2-yloxy-3,4-dihydro-2H-chromen-4-yl)amino]propyl]acetamide?
1,3-difluoro-5-methylbenzene;ethane;N-[3-[(6-propan-2-yloxy-3,4-dihydro-2H-chromen-4-yl)amino]propyl]acetamide has a molecular weight of 464.60 g/mol, XLogP of 5.71, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-5-methylbenzene;ethane;N-[3-[(6-propan-2-yloxy-3,4-dihydro-2H-chromen-4-yl)amino]propyl]acetamide is sourced from PubChem (CID 142873950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).