1-(3-butoxypropylamino)-3-[[1-(3,6-difluorocarbazol-9-yl)-3-[3-(3-fluorocarbazol-9-yl)propyl]-2H-pyridin-2-yl]oxy]propan-2-ol

C42H45F3N4O3 — CID 154630695

IUPAC1-(3-butoxypropylamino)-3-[[1-(3,6-difluorocarbazol-9-yl)-3-[3-(3-fluorocarbazol-9-yl)propyl]-2H-pyridin-2-yl]oxy]propan-2-ol
SMILESCCCCOCCCNCC(O)COC1C(CCCn2c3ccccc3c3cc(F)ccc32)=CC=CN1n1c2ccc(F)cc2c2cc(F)ccc21
InChIInChI=1S/C42H45F3N4O3/c1-2-3-22-51-23-8-19-46-27-33(50)28-52-42-29(9-6-20-47-38-12-5-4-11-34(38)35-24-30(43)13-16-39(35)47)10-7-21-48(42)49-40-17-14-31(44)25-36(40)37-26-32(45)15-18-41(37)49/h4-5,7,10-18,21,24-26,33,42,46,50H,2-3,6,8-9,19-20,22-23,27-28H2,1H3
InChIKeyQUHYURFOMVEZNL-UHFFFAOYSA-N
MW710.84 g/mol
LogP8.69
Rot. Bonds17

About 1-(3-butoxypropylamino)-3-[[1-(3,6-difluorocarbazol-9-yl)-3-[3-(3-fluorocarbazol-9-yl)propyl]-2H-pyridin-2-yl]oxy]propan-2-ol

1-(3-butoxypropylamino)-3-[[1-(3,6-difluorocarbazol-9-yl)-3-[3-(3-fluorocarbazol-9-yl)propyl]-2H-pyridin-2-yl]oxy]propan-2-ol (PubChem CID 154630695) has the molecular formula C42H45F3N4O3 and a molecular weight of 710.84 g/mol. Its IUPAC name is 1-(3-butoxypropylamino)-3-[[1-(3,6-difluorocarbazol-9-yl)-3-[3-(3-fluorocarbazol-9-yl)propyl]-2H-pyridin-2-yl]oxy]propan-2-ol.

Molecular Properties

Compound Name1-(3-butoxypropylamino)-3-[[1-(3,6-difluorocarbazol-9-yl)-3-[3-(3-fluorocarbazol-9-yl)propyl]-2H-pyridin-2-yl]oxy]propan-2-ol
PubChem CID154630695
Molecular FormulaC42H45F3N4O3
Molecular Weight710.84 g/mol
Exact Mass710.34
IUPAC Name1-(3-butoxypropylamino)-3-[[1-(3,6-difluorocarbazol-9-yl)-3-[3-(3-fluorocarbazol-9-yl)propyl]-2H-pyridin-2-yl]oxy]propan-2-ol
SMILESCCCCOCCCNCC(O)COC1C(CCCn2c3ccccc3c3cc(F)ccc32)=CC=CN1n1c2ccc(F)cc2c2cc(F)ccc21
InChIInChI=1S/C42H45F3N4O3/c1-2-3-22-51-23-8-19-46-27-33(50)28-52-42-29(9-6-20-47-38-12-5-4-11-34(38)35-24-30(43)13-16-39(35)47)10-7-21-48(42)49-40-17-14-31(44)25-36(40)37-26-32(45)15-18-41(37)49/h4-5,7,10-18,21,24-26,33,42,46,50H,2-3,6,8-9,19-20,22-23,27-28H2,1H3
InChIKeyQUHYURFOMVEZNL-UHFFFAOYSA-N
XLogP8.69
TPSA63.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.84
LogP ≤ 58.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-butoxypropylamino)-3-[[1-(3,6-difluorocarbazol-9-yl)-3-[3-(3-fluorocarbazol-9-yl)propyl]-2H-pyridin-2-yl]oxy]propan-2-ol?
The IUPAC name of 1-(3-butoxypropylamino)-3-[[1-(3,6-difluorocarbazol-9-yl)-3-[3-(3-fluorocarbazol-9-yl)propyl]-2H-pyridin-2-yl]oxy]propan-2-ol (CID 154630695) is 1-(3-butoxypropylamino)-3-[[1-(3,6-difluorocarbazol-9-yl)-3-[3-(3-fluorocarbazol-9-yl)propyl]-2H-pyridin-2-yl]oxy]propan-2-ol.
What is the SMILES notation for 1-(3-butoxypropylamino)-3-[[1-(3,6-difluorocarbazol-9-yl)-3-[3-(3-fluorocarbazol-9-yl)propyl]-2H-pyridin-2-yl]oxy]propan-2-ol?
The canonical SMILES for 1-(3-butoxypropylamino)-3-[[1-(3,6-difluorocarbazol-9-yl)-3-[3-(3-fluorocarbazol-9-yl)propyl]-2H-pyridin-2-yl]oxy]propan-2-ol is CCCCOCCCNCC(O)COC1C(CCCn2c3ccccc3c3cc(F)ccc32)=CC=CN1n1c2ccc(F)cc2c2cc(F)ccc21.
What is the InChIKey of 1-(3-butoxypropylamino)-3-[[1-(3,6-difluorocarbazol-9-yl)-3-[3-(3-fluorocarbazol-9-yl)propyl]-2H-pyridin-2-yl]oxy]propan-2-ol?
The InChIKey is QUHYURFOMVEZNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H45F3N4O3/c1-2-3-22-51-23-8-19-46-27-33(50)28-52-42-29(9-6-20-47-38-12-5-4-11-34(38)35-24-30(43)13-16-39(35)47)10-7-21-48(42)49-40-17-14-31(44)25-36(40)37-26-32(45)15-18-41(37)49/h4-5,7,10-18,21,24-26,33,42,46,50H,2-3,6,8-9,19-20,22-23,27-28H2,1H3.
What are the key properties of 1-(3-butoxypropylamino)-3-[[1-(3,6-difluorocarbazol-9-yl)-3-[3-(3-fluorocarbazol-9-yl)propyl]-2H-pyridin-2-yl]oxy]propan-2-ol?
1-(3-butoxypropylamino)-3-[[1-(3,6-difluorocarbazol-9-yl)-3-[3-(3-fluorocarbazol-9-yl)propyl]-2H-pyridin-2-yl]oxy]propan-2-ol has a molecular weight of 710.84 g/mol, XLogP of 8.69, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butoxypropylamino)-3-[[1-(3,6-difluorocarbazol-9-yl)-3-[3-(3-fluorocarbazol-9-yl)propyl]-2H-pyridin-2-yl]oxy]propan-2-ol is sourced from PubChem (CID 154630695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).