methyl (4Z,6E)-7-[(5-fluoro-2-formamidophenyl)methyl-methylamino]nona-4,6,8-trienoate

C19H23FN2O3 — CID 167034713

IUPACmethyl (4Z,6E)-7-[(5-fluoro-2-formamidophenyl)methyl-methylamino]nona-4,6,8-trienoate
SMILESC=C/C(=C\C=C/CCC(=O)OC)N(C)Cc1cc(F)ccc1NC=O
InChIInChI=1S/C19H23FN2O3/c1-4-17(8-6-5-7-9-19(24)25-3)22(2)13-15-12-16(20)10-11-18(15)21-14-23/h4-6,8,10-12,14H,1,7,9,13H2,2-3H3,(H,21,23)/b6-5-,17-8+
InChIKeyGPBRGNBYCIBFRC-KTCXWTAMSA-N
MW346.40 g/mol
LogP3.41
Rot. Bonds10

About methyl (4Z,6E)-7-[(5-fluoro-2-formamidophenyl)methyl-methylamino]nona-4,6,8-trienoate

methyl (4Z,6E)-7-[(5-fluoro-2-formamidophenyl)methyl-methylamino]nona-4,6,8-trienoate (PubChem CID 167034713) has the molecular formula C19H23FN2O3 and a molecular weight of 346.40 g/mol. Its IUPAC name is methyl (4Z,6E)-7-[(5-fluoro-2-formamidophenyl)methyl-methylamino]nona-4,6,8-trienoate.

Molecular Properties

Compound Namemethyl (4Z,6E)-7-[(5-fluoro-2-formamidophenyl)methyl-methylamino]nona-4,6,8-trienoate
PubChem CID167034713
Molecular FormulaC19H23FN2O3
Molecular Weight346.40 g/mol
Exact Mass346.17
IUPAC Namemethyl (4Z,6E)-7-[(5-fluoro-2-formamidophenyl)methyl-methylamino]nona-4,6,8-trienoate
SMILESC=C/C(=C\C=C/CCC(=O)OC)N(C)Cc1cc(F)ccc1NC=O
InChIInChI=1S/C19H23FN2O3/c1-4-17(8-6-5-7-9-19(24)25-3)22(2)13-15-12-16(20)10-11-18(15)21-14-23/h4-6,8,10-12,14H,1,7,9,13H2,2-3H3,(H,21,23)/b6-5-,17-8+
InChIKeyGPBRGNBYCIBFRC-KTCXWTAMSA-N
XLogP3.41
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.40
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (4Z,6E)-7-[(5-fluoro-2-formamidophenyl)methyl-methylamino]nona-4,6,8-trienoate?
The IUPAC name of methyl (4Z,6E)-7-[(5-fluoro-2-formamidophenyl)methyl-methylamino]nona-4,6,8-trienoate (CID 167034713) is methyl (4Z,6E)-7-[(5-fluoro-2-formamidophenyl)methyl-methylamino]nona-4,6,8-trienoate.
What is the SMILES notation for methyl (4Z,6E)-7-[(5-fluoro-2-formamidophenyl)methyl-methylamino]nona-4,6,8-trienoate?
The canonical SMILES for methyl (4Z,6E)-7-[(5-fluoro-2-formamidophenyl)methyl-methylamino]nona-4,6,8-trienoate is C=C/C(=C\C=C/CCC(=O)OC)N(C)Cc1cc(F)ccc1NC=O.
What is the InChIKey of methyl (4Z,6E)-7-[(5-fluoro-2-formamidophenyl)methyl-methylamino]nona-4,6,8-trienoate?
The InChIKey is GPBRGNBYCIBFRC-KTCXWTAMSA-N. The full InChI is InChI=1S/C19H23FN2O3/c1-4-17(8-6-5-7-9-19(24)25-3)22(2)13-15-12-16(20)10-11-18(15)21-14-23/h4-6,8,10-12,14H,1,7,9,13H2,2-3H3,(H,21,23)/b6-5-,17-8+.
What are the key properties of methyl (4Z,6E)-7-[(5-fluoro-2-formamidophenyl)methyl-methylamino]nona-4,6,8-trienoate?
methyl (4Z,6E)-7-[(5-fluoro-2-formamidophenyl)methyl-methylamino]nona-4,6,8-trienoate has a molecular weight of 346.40 g/mol, XLogP of 3.41, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4Z,6E)-7-[(5-fluoro-2-formamidophenyl)methyl-methylamino]nona-4,6,8-trienoate is sourced from PubChem (CID 167034713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).