ethane;3-[(2Z,4Z)-2-(3-ethylphenyl)hepta-2,4-dien-3-yl]-7-azabicyclo[4.2.0]octa-1(6),2,4-triene

C26H37N — CID 144602137

IUPACethane;3-[(2Z,4Z)-2-(3-ethylphenyl)hepta-2,4-dien-3-yl]-7-azabicyclo[4.2.0]octa-1(6),2,4-triene
SMILESCC.CC.CC/C=C\C(=C(/C)c1cccc(CC)c1)c1ccc2c(c1)CN2
InChIInChI=1S/C22H25N.2C2H6/c1-4-6-10-21(19-11-12-22-20(14-19)15-23-22)16(3)18-9-7-8-17(5-2)13-18;2*1-2/h6-14,23H,4-5,15H2,1-3H3;2*1-2H3/b10-6-,21-16-;;
InChIKeyNFBDWFQYESIVJD-PVPGEHJGSA-N
MW363.59 g/mol
LogP8.12
Rot. Bonds5

About ethane;3-[(2Z,4Z)-2-(3-ethylphenyl)hepta-2,4-dien-3-yl]-7-azabicyclo[4.2.0]octa-1(6),2,4-triene

ethane;3-[(2Z,4Z)-2-(3-ethylphenyl)hepta-2,4-dien-3-yl]-7-azabicyclo[4.2.0]octa-1(6),2,4-triene (PubChem CID 144602137) has the molecular formula C26H37N and a molecular weight of 363.59 g/mol. Its IUPAC name is ethane;3-[(2Z,4Z)-2-(3-ethylphenyl)hepta-2,4-dien-3-yl]-7-azabicyclo[4.2.0]octa-1(6),2,4-triene.

Molecular Properties

Compound Nameethane;3-[(2Z,4Z)-2-(3-ethylphenyl)hepta-2,4-dien-3-yl]-7-azabicyclo[4.2.0]octa-1(6),2,4-triene
PubChem CID144602137
Molecular FormulaC26H37N
Molecular Weight363.59 g/mol
Exact Mass363.29
IUPAC Nameethane;3-[(2Z,4Z)-2-(3-ethylphenyl)hepta-2,4-dien-3-yl]-7-azabicyclo[4.2.0]octa-1(6),2,4-triene
SMILESCC.CC.CC/C=C\C(=C(/C)c1cccc(CC)c1)c1ccc2c(c1)CN2
InChIInChI=1S/C22H25N.2C2H6/c1-4-6-10-21(19-11-12-22-20(14-19)15-23-22)16(3)18-9-7-8-17(5-2)13-18;2*1-2/h6-14,23H,4-5,15H2,1-3H3;2*1-2H3/b10-6-,21-16-;;
InChIKeyNFBDWFQYESIVJD-PVPGEHJGSA-N
XLogP8.12
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.59
LogP ≤ 58.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;3-[(2Z,4Z)-2-(3-ethylphenyl)hepta-2,4-dien-3-yl]-7-azabicyclo[4.2.0]octa-1(6),2,4-triene?
The IUPAC name of ethane;3-[(2Z,4Z)-2-(3-ethylphenyl)hepta-2,4-dien-3-yl]-7-azabicyclo[4.2.0]octa-1(6),2,4-triene (CID 144602137) is ethane;3-[(2Z,4Z)-2-(3-ethylphenyl)hepta-2,4-dien-3-yl]-7-azabicyclo[4.2.0]octa-1(6),2,4-triene.
What is the SMILES notation for ethane;3-[(2Z,4Z)-2-(3-ethylphenyl)hepta-2,4-dien-3-yl]-7-azabicyclo[4.2.0]octa-1(6),2,4-triene?
The canonical SMILES for ethane;3-[(2Z,4Z)-2-(3-ethylphenyl)hepta-2,4-dien-3-yl]-7-azabicyclo[4.2.0]octa-1(6),2,4-triene is CC.CC.CC/C=C\C(=C(/C)c1cccc(CC)c1)c1ccc2c(c1)CN2.
What is the InChIKey of ethane;3-[(2Z,4Z)-2-(3-ethylphenyl)hepta-2,4-dien-3-yl]-7-azabicyclo[4.2.0]octa-1(6),2,4-triene?
The InChIKey is NFBDWFQYESIVJD-PVPGEHJGSA-N. The full InChI is InChI=1S/C22H25N.2C2H6/c1-4-6-10-21(19-11-12-22-20(14-19)15-23-22)16(3)18-9-7-8-17(5-2)13-18;2*1-2/h6-14,23H,4-5,15H2,1-3H3;2*1-2H3/b10-6-,21-16-;;.
What are the key properties of ethane;3-[(2Z,4Z)-2-(3-ethylphenyl)hepta-2,4-dien-3-yl]-7-azabicyclo[4.2.0]octa-1(6),2,4-triene?
ethane;3-[(2Z,4Z)-2-(3-ethylphenyl)hepta-2,4-dien-3-yl]-7-azabicyclo[4.2.0]octa-1(6),2,4-triene has a molecular weight of 363.59 g/mol, XLogP of 8.12, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-[(2Z,4Z)-2-(3-ethylphenyl)hepta-2,4-dien-3-yl]-7-azabicyclo[4.2.0]octa-1(6),2,4-triene is sourced from PubChem (CID 144602137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).