methyl N-[1-[4-[(4R)-6-(cycloocten-1-yl)-4-methylhexanoyl]phenyl]propa-1,2-dienyl]-2,2,2-trifluoroethanimidate

C27H34F3NO2 — CID 145184444

IUPACmethyl N-[1-[4-[(4R)-6-(cycloocten-1-yl)-4-methylhexanoyl]phenyl]propa-1,2-dienyl]-2,2,2-trifluoroethanimidate
SMILESC=C=C(/N=C(\OC)C(F)(F)F)c1ccc(C(=O)CC[C@H](C)CCC2=CCCCCCC2)cc1
InChIInChI=1S/C27H34F3NO2/c1-4-24(31-26(33-3)27(28,29)30)22-15-17-23(18-16-22)25(32)19-13-20(2)12-14-21-10-8-6-5-7-9-11-21/h10,15-18,20H,1,5-9,11-14,19H2,2-3H3/b21-10?,31-26-/t20-/m1/s1
InChIKeyJRWJYMVYZWLAND-VVLRHKKGSA-N
MW461.57 g/mol
LogP8.08
Rot. Bonds9

About methyl N-[1-[4-[(4R)-6-(cycloocten-1-yl)-4-methylhexanoyl]phenyl]propa-1,2-dienyl]-2,2,2-trifluoroethanimidate

methyl N-[1-[4-[(4R)-6-(cycloocten-1-yl)-4-methylhexanoyl]phenyl]propa-1,2-dienyl]-2,2,2-trifluoroethanimidate (PubChem CID 145184444) has the molecular formula C27H34F3NO2 and a molecular weight of 461.57 g/mol. Its IUPAC name is methyl N-[1-[4-[(4R)-6-(cycloocten-1-yl)-4-methylhexanoyl]phenyl]propa-1,2-dienyl]-2,2,2-trifluoroethanimidate.

Molecular Properties

Compound Namemethyl N-[1-[4-[(4R)-6-(cycloocten-1-yl)-4-methylhexanoyl]phenyl]propa-1,2-dienyl]-2,2,2-trifluoroethanimidate
PubChem CID145184444
Molecular FormulaC27H34F3NO2
Molecular Weight461.57 g/mol
Exact Mass461.25
IUPAC Namemethyl N-[1-[4-[(4R)-6-(cycloocten-1-yl)-4-methylhexanoyl]phenyl]propa-1,2-dienyl]-2,2,2-trifluoroethanimidate
SMILESC=C=C(/N=C(\OC)C(F)(F)F)c1ccc(C(=O)CC[C@H](C)CCC2=CCCCCCC2)cc1
InChIInChI=1S/C27H34F3NO2/c1-4-24(31-26(33-3)27(28,29)30)22-15-17-23(18-16-22)25(32)19-13-20(2)12-14-21-10-8-6-5-7-9-11-21/h10,15-18,20H,1,5-9,11-14,19H2,2-3H3/b21-10?,31-26-/t20-/m1/s1
InChIKeyJRWJYMVYZWLAND-VVLRHKKGSA-N
XLogP8.08
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.57
LogP ≤ 58.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[4-[(4R)-6-(cycloocten-1-yl)-4-methylhexanoyl]phenyl]propa-1,2-dienyl]-2,2,2-trifluoroethanimidate?
The IUPAC name of methyl N-[1-[4-[(4R)-6-(cycloocten-1-yl)-4-methylhexanoyl]phenyl]propa-1,2-dienyl]-2,2,2-trifluoroethanimidate (CID 145184444) is methyl N-[1-[4-[(4R)-6-(cycloocten-1-yl)-4-methylhexanoyl]phenyl]propa-1,2-dienyl]-2,2,2-trifluoroethanimidate.
What is the SMILES notation for methyl N-[1-[4-[(4R)-6-(cycloocten-1-yl)-4-methylhexanoyl]phenyl]propa-1,2-dienyl]-2,2,2-trifluoroethanimidate?
The canonical SMILES for methyl N-[1-[4-[(4R)-6-(cycloocten-1-yl)-4-methylhexanoyl]phenyl]propa-1,2-dienyl]-2,2,2-trifluoroethanimidate is C=C=C(/N=C(\OC)C(F)(F)F)c1ccc(C(=O)CC[C@H](C)CCC2=CCCCCCC2)cc1.
What is the InChIKey of methyl N-[1-[4-[(4R)-6-(cycloocten-1-yl)-4-methylhexanoyl]phenyl]propa-1,2-dienyl]-2,2,2-trifluoroethanimidate?
The InChIKey is JRWJYMVYZWLAND-VVLRHKKGSA-N. The full InChI is InChI=1S/C27H34F3NO2/c1-4-24(31-26(33-3)27(28,29)30)22-15-17-23(18-16-22)25(32)19-13-20(2)12-14-21-10-8-6-5-7-9-11-21/h10,15-18,20H,1,5-9,11-14,19H2,2-3H3/b21-10?,31-26-/t20-/m1/s1.
What are the key properties of methyl N-[1-[4-[(4R)-6-(cycloocten-1-yl)-4-methylhexanoyl]phenyl]propa-1,2-dienyl]-2,2,2-trifluoroethanimidate?
methyl N-[1-[4-[(4R)-6-(cycloocten-1-yl)-4-methylhexanoyl]phenyl]propa-1,2-dienyl]-2,2,2-trifluoroethanimidate has a molecular weight of 461.57 g/mol, XLogP of 8.08, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-[4-[(4R)-6-(cycloocten-1-yl)-4-methylhexanoyl]phenyl]propa-1,2-dienyl]-2,2,2-trifluoroethanimidate is sourced from PubChem (CID 145184444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).