ethane;1-fluoro-3-propylbenzene;2-[6-methyl-5-(7-methylidenenon-1-en-3-yl)-2-pyridinyl]benzonitrile

C34H43FN2 — CID 143621259

IUPACethane;1-fluoro-3-propylbenzene;2-[6-methyl-5-(7-methylidenenon-1-en-3-yl)-2-pyridinyl]benzonitrile
SMILESC=CC(CCCC(=C)CC)c1ccc(-c2ccccc2C#N)nc1C.CC.CCCc1cccc(F)c1
InChIInChI=1S/C23H26N2.C9H11F.C2H6/c1-5-17(3)10-9-12-19(6-2)21-14-15-23(25-18(21)4)22-13-8-7-11-20(22)16-24;1-2-4-8-5-3-6-9(10)7-8;1-2/h6-8,11,13-15,19H,2-3,5,9-10,12H2,1,4H3;3,5-7H,2,4H2,1H3;1-2H3
InChIKeyDHMUPMQTOKPMKQ-UHFFFAOYSA-N
MW498.73 g/mol
LogP10.14
Rot. Bonds10

About ethane;1-fluoro-3-propylbenzene;2-[6-methyl-5-(7-methylidenenon-1-en-3-yl)-2-pyridinyl]benzonitrile

ethane;1-fluoro-3-propylbenzene;2-[6-methyl-5-(7-methylidenenon-1-en-3-yl)-2-pyridinyl]benzonitrile (PubChem CID 143621259) has the molecular formula C34H43FN2 and a molecular weight of 498.73 g/mol. Its IUPAC name is ethane;1-fluoro-3-propylbenzene;2-[6-methyl-5-(7-methylidenenon-1-en-3-yl)-2-pyridinyl]benzonitrile.

Molecular Properties

Compound Nameethane;1-fluoro-3-propylbenzene;2-[6-methyl-5-(7-methylidenenon-1-en-3-yl)-2-pyridinyl]benzonitrile
PubChem CID143621259
Molecular FormulaC34H43FN2
Molecular Weight498.73 g/mol
Exact Mass498.34
IUPAC Nameethane;1-fluoro-3-propylbenzene;2-[6-methyl-5-(7-methylidenenon-1-en-3-yl)-2-pyridinyl]benzonitrile
SMILESC=CC(CCCC(=C)CC)c1ccc(-c2ccccc2C#N)nc1C.CC.CCCc1cccc(F)c1
InChIInChI=1S/C23H26N2.C9H11F.C2H6/c1-5-17(3)10-9-12-19(6-2)21-14-15-23(25-18(21)4)22-13-8-7-11-20(22)16-24;1-2-4-8-5-3-6-9(10)7-8;1-2/h6-8,11,13-15,19H,2-3,5,9-10,12H2,1,4H3;3,5-7H,2,4H2,1H3;1-2H3
InChIKeyDHMUPMQTOKPMKQ-UHFFFAOYSA-N
XLogP10.14
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.73
LogP ≤ 510.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;1-fluoro-3-propylbenzene;2-[6-methyl-5-(7-methylidenenon-1-en-3-yl)-2-pyridinyl]benzonitrile?
The IUPAC name of ethane;1-fluoro-3-propylbenzene;2-[6-methyl-5-(7-methylidenenon-1-en-3-yl)-2-pyridinyl]benzonitrile (CID 143621259) is ethane;1-fluoro-3-propylbenzene;2-[6-methyl-5-(7-methylidenenon-1-en-3-yl)-2-pyridinyl]benzonitrile.
What is the SMILES notation for ethane;1-fluoro-3-propylbenzene;2-[6-methyl-5-(7-methylidenenon-1-en-3-yl)-2-pyridinyl]benzonitrile?
The canonical SMILES for ethane;1-fluoro-3-propylbenzene;2-[6-methyl-5-(7-methylidenenon-1-en-3-yl)-2-pyridinyl]benzonitrile is C=CC(CCCC(=C)CC)c1ccc(-c2ccccc2C#N)nc1C.CC.CCCc1cccc(F)c1.
What is the InChIKey of ethane;1-fluoro-3-propylbenzene;2-[6-methyl-5-(7-methylidenenon-1-en-3-yl)-2-pyridinyl]benzonitrile?
The InChIKey is DHMUPMQTOKPMKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2.C9H11F.C2H6/c1-5-17(3)10-9-12-19(6-2)21-14-15-23(25-18(21)4)22-13-8-7-11-20(22)16-24;1-2-4-8-5-3-6-9(10)7-8;1-2/h6-8,11,13-15,19H,2-3,5,9-10,12H2,1,4H3;3,5-7H,2,4H2,1H3;1-2H3.
What are the key properties of ethane;1-fluoro-3-propylbenzene;2-[6-methyl-5-(7-methylidenenon-1-en-3-yl)-2-pyridinyl]benzonitrile?
ethane;1-fluoro-3-propylbenzene;2-[6-methyl-5-(7-methylidenenon-1-en-3-yl)-2-pyridinyl]benzonitrile has a molecular weight of 498.73 g/mol, XLogP of 10.14, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-fluoro-3-propylbenzene;2-[6-methyl-5-(7-methylidenenon-1-en-3-yl)-2-pyridinyl]benzonitrile is sourced from PubChem (CID 143621259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).