methyl 6-[(Z)-4-fluoro-1-[(3Z)-penta-1,3-dien-2-yl]iminopent-2-en-3-yl]-2-methylspiro[2.5]octane-2-carboxylate

C21H30FNO2 — CID 138577127

IUPACmethyl 6-[(Z)-4-fluoro-1-[(3Z)-penta-1,3-dien-2-yl]iminopent-2-en-3-yl]-2-methylspiro[2.5]octane-2-carboxylate
SMILESC=C(/C=C\C)/N=C/C=C(\C(C)F)C1CCC2(CC1)CC2(C)C(=O)OC
InChIInChI=1S/C21H30FNO2/c1-6-7-15(2)23-13-10-18(16(3)22)17-8-11-21(12-9-17)14-20(21,4)19(24)25-5/h6-7,10,13,16-17H,2,8-9,11-12,14H2,1,3-5H3/b7-6-,18-10+,23-13+
InChIKeyDKRCJJNUUPBVAY-ISTWTMKFSA-N
MW347.47 g/mol
LogP5.19
Rot. Bonds6

About methyl 6-[(Z)-4-fluoro-1-[(3Z)-penta-1,3-dien-2-yl]iminopent-2-en-3-yl]-2-methylspiro[2.5]octane-2-carboxylate

methyl 6-[(Z)-4-fluoro-1-[(3Z)-penta-1,3-dien-2-yl]iminopent-2-en-3-yl]-2-methylspiro[2.5]octane-2-carboxylate (PubChem CID 138577127) has the molecular formula C21H30FNO2 and a molecular weight of 347.47 g/mol. Its IUPAC name is methyl 6-[(Z)-4-fluoro-1-[(3Z)-penta-1,3-dien-2-yl]iminopent-2-en-3-yl]-2-methylspiro[2.5]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(Z)-4-fluoro-1-[(3Z)-penta-1,3-dien-2-yl]iminopent-2-en-3-yl]-2-methylspiro[2.5]octane-2-carboxylate
PubChem CID138577127
Molecular FormulaC21H30FNO2
Molecular Weight347.47 g/mol
Exact Mass347.23
IUPAC Namemethyl 6-[(Z)-4-fluoro-1-[(3Z)-penta-1,3-dien-2-yl]iminopent-2-en-3-yl]-2-methylspiro[2.5]octane-2-carboxylate
SMILESC=C(/C=C\C)/N=C/C=C(\C(C)F)C1CCC2(CC1)CC2(C)C(=O)OC
InChIInChI=1S/C21H30FNO2/c1-6-7-15(2)23-13-10-18(16(3)22)17-8-11-21(12-9-17)14-20(21,4)19(24)25-5/h6-7,10,13,16-17H,2,8-9,11-12,14H2,1,3-5H3/b7-6-,18-10+,23-13+
InChIKeyDKRCJJNUUPBVAY-ISTWTMKFSA-N
XLogP5.19
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.47
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[(Z)-4-fluoro-1-[(3Z)-penta-1,3-dien-2-yl]iminopent-2-en-3-yl]-2-methylspiro[2.5]octane-2-carboxylate?
The IUPAC name of methyl 6-[(Z)-4-fluoro-1-[(3Z)-penta-1,3-dien-2-yl]iminopent-2-en-3-yl]-2-methylspiro[2.5]octane-2-carboxylate (CID 138577127) is methyl 6-[(Z)-4-fluoro-1-[(3Z)-penta-1,3-dien-2-yl]iminopent-2-en-3-yl]-2-methylspiro[2.5]octane-2-carboxylate.
What is the SMILES notation for methyl 6-[(Z)-4-fluoro-1-[(3Z)-penta-1,3-dien-2-yl]iminopent-2-en-3-yl]-2-methylspiro[2.5]octane-2-carboxylate?
The canonical SMILES for methyl 6-[(Z)-4-fluoro-1-[(3Z)-penta-1,3-dien-2-yl]iminopent-2-en-3-yl]-2-methylspiro[2.5]octane-2-carboxylate is C=C(/C=C\C)/N=C/C=C(\C(C)F)C1CCC2(CC1)CC2(C)C(=O)OC.
What is the InChIKey of methyl 6-[(Z)-4-fluoro-1-[(3Z)-penta-1,3-dien-2-yl]iminopent-2-en-3-yl]-2-methylspiro[2.5]octane-2-carboxylate?
The InChIKey is DKRCJJNUUPBVAY-ISTWTMKFSA-N. The full InChI is InChI=1S/C21H30FNO2/c1-6-7-15(2)23-13-10-18(16(3)22)17-8-11-21(12-9-17)14-20(21,4)19(24)25-5/h6-7,10,13,16-17H,2,8-9,11-12,14H2,1,3-5H3/b7-6-,18-10+,23-13+.
What are the key properties of methyl 6-[(Z)-4-fluoro-1-[(3Z)-penta-1,3-dien-2-yl]iminopent-2-en-3-yl]-2-methylspiro[2.5]octane-2-carboxylate?
methyl 6-[(Z)-4-fluoro-1-[(3Z)-penta-1,3-dien-2-yl]iminopent-2-en-3-yl]-2-methylspiro[2.5]octane-2-carboxylate has a molecular weight of 347.47 g/mol, XLogP of 5.19, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(Z)-4-fluoro-1-[(3Z)-penta-1,3-dien-2-yl]iminopent-2-en-3-yl]-2-methylspiro[2.5]octane-2-carboxylate is sourced from PubChem (CID 138577127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).