ethyl 5-chloro-2-(4-phenylcyclohexa-2,4-dien-1-yl)pentanimidate

C19H24ClNO — CID 90953833

IUPACethyl 5-chloro-2-(4-phenylcyclohexa-2,4-dien-1-yl)pentanimidate
SMILES[H]/N=C(\OCC)C(CCCCl)C1C=CC(c2ccccc2)=CC1
InChIInChI=1S/C19H24ClNO/c1-2-22-19(21)18(9-6-14-20)17-12-10-16(11-13-17)15-7-4-3-5-8-15/h3-5,7-8,10-12,17-18,21H,2,6,9,13-14H2,1H3/b21-19-
InChIKeyGRFLYFQNEDXSLG-VZCXRCSSSA-N
MW317.86 g/mol
LogP5.30
Rot. Bonds7

About ethyl 5-chloro-2-(4-phenylcyclohexa-2,4-dien-1-yl)pentanimidate

ethyl 5-chloro-2-(4-phenylcyclohexa-2,4-dien-1-yl)pentanimidate (PubChem CID 90953833) has the molecular formula C19H24ClNO and a molecular weight of 317.86 g/mol. Its IUPAC name is ethyl 5-chloro-2-(4-phenylcyclohexa-2,4-dien-1-yl)pentanimidate.

Molecular Properties

Compound Nameethyl 5-chloro-2-(4-phenylcyclohexa-2,4-dien-1-yl)pentanimidate
PubChem CID90953833
Molecular FormulaC19H24ClNO
Molecular Weight317.86 g/mol
Exact Mass317.15
IUPAC Nameethyl 5-chloro-2-(4-phenylcyclohexa-2,4-dien-1-yl)pentanimidate
SMILES[H]/N=C(\OCC)C(CCCCl)C1C=CC(c2ccccc2)=CC1
InChIInChI=1S/C19H24ClNO/c1-2-22-19(21)18(9-6-14-20)17-12-10-16(11-13-17)15-7-4-3-5-8-15/h3-5,7-8,10-12,17-18,21H,2,6,9,13-14H2,1H3/b21-19-
InChIKeyGRFLYFQNEDXSLG-VZCXRCSSSA-N
XLogP5.30
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.86
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-Chloro-2-(2-trifluoromethyl-phenyl)-pentanimidic acid ethyl ester
CID 46854984
Ethyl 5-chloro-2-(2-trifluoromethylphenyl)pentanimidoate hydrochloride
CID 46854983
Ethyl 4-chloro-2-[2-(trifluoromethyl)phenyl]butanimidate;hydrochloride
CID 66633251
Ethyl 4-chloro-2-[2-(trifluoromethyl)phenyl]butanimidate
CID 66633252
Ethyl 2-(3-tert-butyl-4-fluorophenyl)-5-chloropentanimidate
CID 68073334
ethyl (2S)-5-chloro-2-[2-(trifluoromethyl)phenyl]pentanimidate
CID 70223506
Ethyl 5-chloro-2-(4-fluorophenyl)pentanimidate
CID 70227174
Ethyl 2-(4-tert-butyl-2-fluorophenyl)-5-chloropentanimidate
CID 70227310
Ethyl 2-(5-tert-butyl-2-fluorophenyl)-5-chloropentanimidate
CID 70229058
Ethyl 5-chloro-2-(4-fluoro-2-methylphenyl)pentanimidate
CID 89395240
Ethyl 3-phenylbutanimidate
CID 10511919
(1-Ethoxy-3-phenylpropylidene)azanium chloride
CID 11264346

Frequently Asked Questions

What is the IUPAC name of ethyl 5-chloro-2-(4-phenylcyclohexa-2,4-dien-1-yl)pentanimidate?
The IUPAC name of ethyl 5-chloro-2-(4-phenylcyclohexa-2,4-dien-1-yl)pentanimidate (CID 90953833) is ethyl 5-chloro-2-(4-phenylcyclohexa-2,4-dien-1-yl)pentanimidate.
What is the SMILES notation for ethyl 5-chloro-2-(4-phenylcyclohexa-2,4-dien-1-yl)pentanimidate?
The canonical SMILES for ethyl 5-chloro-2-(4-phenylcyclohexa-2,4-dien-1-yl)pentanimidate is [H]/N=C(\OCC)C(CCCCl)C1C=CC(c2ccccc2)=CC1.
What is the InChIKey of ethyl 5-chloro-2-(4-phenylcyclohexa-2,4-dien-1-yl)pentanimidate?
The InChIKey is GRFLYFQNEDXSLG-VZCXRCSSSA-N. The full InChI is InChI=1S/C19H24ClNO/c1-2-22-19(21)18(9-6-14-20)17-12-10-16(11-13-17)15-7-4-3-5-8-15/h3-5,7-8,10-12,17-18,21H,2,6,9,13-14H2,1H3/b21-19-.
What are the key properties of ethyl 5-chloro-2-(4-phenylcyclohexa-2,4-dien-1-yl)pentanimidate?
ethyl 5-chloro-2-(4-phenylcyclohexa-2,4-dien-1-yl)pentanimidate has a molecular weight of 317.86 g/mol, XLogP of 5.30, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-chloro-2-(4-phenylcyclohexa-2,4-dien-1-yl)pentanimidate is sourced from PubChem (CID 90953833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).