(2E)-2-fluoro-4-[[(2Z,4Z)-2,3,5-trimethylhepta-2,4,6-trienylidene]amino]penta-2,4-dienoic acid

C15H18FNO2 — CID 123507515

IUPAC(2E)-2-fluoro-4-[[(2Z,4Z)-2,3,5-trimethylhepta-2,4,6-trienylidene]amino]penta-2,4-dienoic acid
SMILESC=C/C(C)=C\C(C)=C(C)/C=N/C(=C)/C=C(/F)C(=O)O
InChIInChI=1S/C15H18FNO2/c1-6-10(2)7-11(3)12(4)9-17-13(5)8-14(16)15(18)19/h6-9H,1,5H2,2-4H3,(H,18,19)/b10-7-,12-11-,14-8+,17-9+
InChIKeyAGEAXUXTIYMUIG-KEINEOENSA-N
MW263.31 g/mol
LogP3.98
Rot. Bonds6

About (2E)-2-fluoro-4-[[(2Z,4Z)-2,3,5-trimethylhepta-2,4,6-trienylidene]amino]penta-2,4-dienoic acid

(2E)-2-fluoro-4-[[(2Z,4Z)-2,3,5-trimethylhepta-2,4,6-trienylidene]amino]penta-2,4-dienoic acid (PubChem CID 123507515) has the molecular formula C15H18FNO2 and a molecular weight of 263.31 g/mol. Its IUPAC name is (2E)-2-fluoro-4-[[(2Z,4Z)-2,3,5-trimethylhepta-2,4,6-trienylidene]amino]penta-2,4-dienoic acid.

Molecular Properties

Compound Name(2E)-2-fluoro-4-[[(2Z,4Z)-2,3,5-trimethylhepta-2,4,6-trienylidene]amino]penta-2,4-dienoic acid
PubChem CID123507515
Molecular FormulaC15H18FNO2
Molecular Weight263.31 g/mol
Exact Mass263.13
IUPAC Name(2E)-2-fluoro-4-[[(2Z,4Z)-2,3,5-trimethylhepta-2,4,6-trienylidene]amino]penta-2,4-dienoic acid
SMILESC=C/C(C)=C\C(C)=C(C)/C=N/C(=C)/C=C(/F)C(=O)O
InChIInChI=1S/C15H18FNO2/c1-6-10(2)7-11(3)12(4)9-17-13(5)8-14(16)15(18)19/h6-9H,1,5H2,2-4H3,(H,18,19)/b10-7-,12-11-,14-8+,17-9+
InChIKeyAGEAXUXTIYMUIG-KEINEOENSA-N
XLogP3.98
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.31
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-fluoro-4-[[(2Z,4Z)-2,3,5-trimethylhepta-2,4,6-trienylidene]amino]penta-2,4-dienoic acid?
The IUPAC name of (2E)-2-fluoro-4-[[(2Z,4Z)-2,3,5-trimethylhepta-2,4,6-trienylidene]amino]penta-2,4-dienoic acid (CID 123507515) is (2E)-2-fluoro-4-[[(2Z,4Z)-2,3,5-trimethylhepta-2,4,6-trienylidene]amino]penta-2,4-dienoic acid.
What is the SMILES notation for (2E)-2-fluoro-4-[[(2Z,4Z)-2,3,5-trimethylhepta-2,4,6-trienylidene]amino]penta-2,4-dienoic acid?
The canonical SMILES for (2E)-2-fluoro-4-[[(2Z,4Z)-2,3,5-trimethylhepta-2,4,6-trienylidene]amino]penta-2,4-dienoic acid is C=C/C(C)=C\C(C)=C(C)/C=N/C(=C)/C=C(/F)C(=O)O.
What is the InChIKey of (2E)-2-fluoro-4-[[(2Z,4Z)-2,3,5-trimethylhepta-2,4,6-trienylidene]amino]penta-2,4-dienoic acid?
The InChIKey is AGEAXUXTIYMUIG-KEINEOENSA-N. The full InChI is InChI=1S/C15H18FNO2/c1-6-10(2)7-11(3)12(4)9-17-13(5)8-14(16)15(18)19/h6-9H,1,5H2,2-4H3,(H,18,19)/b10-7-,12-11-,14-8+,17-9+.
What are the key properties of (2E)-2-fluoro-4-[[(2Z,4Z)-2,3,5-trimethylhepta-2,4,6-trienylidene]amino]penta-2,4-dienoic acid?
(2E)-2-fluoro-4-[[(2Z,4Z)-2,3,5-trimethylhepta-2,4,6-trienylidene]amino]penta-2,4-dienoic acid has a molecular weight of 263.31 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-fluoro-4-[[(2Z,4Z)-2,3,5-trimethylhepta-2,4,6-trienylidene]amino]penta-2,4-dienoic acid is sourced from PubChem (CID 123507515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).