(3E,7Z)-4-N-[(E)-but-2-en-2-yl]-8-N-[1-(2-fluoro-4-methylphenyl)ethenyl]-5-methylundeca-3,7-dien-1-yne-4,8-diamine

C25H33FN2 — CID 123198581

IUPAC(3E,7Z)-4-N-[(E)-but-2-en-2-yl]-8-N-[1-(2-fluoro-4-methylphenyl)ethenyl]-5-methylundeca-3,7-dien-1-yne-4,8-diamine
SMILESC#C/C=C(/N/C(C)=C/C)C(C)C/C=C(/CCC)NC(=C)c1ccc(C)cc1F
InChIInChI=1S/C25H33FN2/c1-8-11-22(28-21(7)23-16-13-18(4)17-24(23)26)15-14-19(5)25(12-9-2)27-20(6)10-3/h2,10,12-13,15-17,19,27-28H,7-8,11,14H2,1,3-6H3/b20-10+,22-15-,25-12+
InChIKeyKVTGUUJTJLAKQW-XRFZNOQCSA-N
MW380.55 g/mol
LogP6.44
Rot. Bonds10

About (3E,7Z)-4-N-[(E)-but-2-en-2-yl]-8-N-[1-(2-fluoro-4-methylphenyl)ethenyl]-5-methylundeca-3,7-dien-1-yne-4,8-diamine

(3E,7Z)-4-N-[(E)-but-2-en-2-yl]-8-N-[1-(2-fluoro-4-methylphenyl)ethenyl]-5-methylundeca-3,7-dien-1-yne-4,8-diamine (PubChem CID 123198581) has the molecular formula C25H33FN2 and a molecular weight of 380.55 g/mol. Its IUPAC name is (3E,7Z)-4-N-[(E)-but-2-en-2-yl]-8-N-[1-(2-fluoro-4-methylphenyl)ethenyl]-5-methylundeca-3,7-dien-1-yne-4,8-diamine.

Molecular Properties

Compound Name(3E,7Z)-4-N-[(E)-but-2-en-2-yl]-8-N-[1-(2-fluoro-4-methylphenyl)ethenyl]-5-methylundeca-3,7-dien-1-yne-4,8-diamine
PubChem CID123198581
Molecular FormulaC25H33FN2
Molecular Weight380.55 g/mol
Exact Mass380.26
IUPAC Name(3E,7Z)-4-N-[(E)-but-2-en-2-yl]-8-N-[1-(2-fluoro-4-methylphenyl)ethenyl]-5-methylundeca-3,7-dien-1-yne-4,8-diamine
SMILESC#C/C=C(/N/C(C)=C/C)C(C)C/C=C(/CCC)NC(=C)c1ccc(C)cc1F
InChIInChI=1S/C25H33FN2/c1-8-11-22(28-21(7)23-16-13-18(4)17-24(23)26)15-14-19(5)25(12-9-2)27-20(6)10-3/h2,10,12-13,15-17,19,27-28H,7-8,11,14H2,1,3-6H3/b20-10+,22-15-,25-12+
InChIKeyKVTGUUJTJLAKQW-XRFZNOQCSA-N
XLogP6.44
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.55
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E,7Z)-4-N-[(E)-but-2-en-2-yl]-8-N-[1-(2-fluoro-4-methylphenyl)ethenyl]-5-methylundeca-3,7-dien-1-yne-4,8-diamine?
The IUPAC name of (3E,7Z)-4-N-[(E)-but-2-en-2-yl]-8-N-[1-(2-fluoro-4-methylphenyl)ethenyl]-5-methylundeca-3,7-dien-1-yne-4,8-diamine (CID 123198581) is (3E,7Z)-4-N-[(E)-but-2-en-2-yl]-8-N-[1-(2-fluoro-4-methylphenyl)ethenyl]-5-methylundeca-3,7-dien-1-yne-4,8-diamine.
What is the SMILES notation for (3E,7Z)-4-N-[(E)-but-2-en-2-yl]-8-N-[1-(2-fluoro-4-methylphenyl)ethenyl]-5-methylundeca-3,7-dien-1-yne-4,8-diamine?
The canonical SMILES for (3E,7Z)-4-N-[(E)-but-2-en-2-yl]-8-N-[1-(2-fluoro-4-methylphenyl)ethenyl]-5-methylundeca-3,7-dien-1-yne-4,8-diamine is C#C/C=C(/N/C(C)=C/C)C(C)C/C=C(/CCC)NC(=C)c1ccc(C)cc1F.
What is the InChIKey of (3E,7Z)-4-N-[(E)-but-2-en-2-yl]-8-N-[1-(2-fluoro-4-methylphenyl)ethenyl]-5-methylundeca-3,7-dien-1-yne-4,8-diamine?
The InChIKey is KVTGUUJTJLAKQW-XRFZNOQCSA-N. The full InChI is InChI=1S/C25H33FN2/c1-8-11-22(28-21(7)23-16-13-18(4)17-24(23)26)15-14-19(5)25(12-9-2)27-20(6)10-3/h2,10,12-13,15-17,19,27-28H,7-8,11,14H2,1,3-6H3/b20-10+,22-15-,25-12+.
What are the key properties of (3E,7Z)-4-N-[(E)-but-2-en-2-yl]-8-N-[1-(2-fluoro-4-methylphenyl)ethenyl]-5-methylundeca-3,7-dien-1-yne-4,8-diamine?
(3E,7Z)-4-N-[(E)-but-2-en-2-yl]-8-N-[1-(2-fluoro-4-methylphenyl)ethenyl]-5-methylundeca-3,7-dien-1-yne-4,8-diamine has a molecular weight of 380.55 g/mol, XLogP of 6.44, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,7Z)-4-N-[(E)-but-2-en-2-yl]-8-N-[1-(2-fluoro-4-methylphenyl)ethenyl]-5-methylundeca-3,7-dien-1-yne-4,8-diamine is sourced from PubChem (CID 123198581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).