ethyl 4-(2-phenylethenyl)benzenecarboximidate;hydrochloride

C17H18ClNO — CID 70566768

IUPACethyl 4-(2-phenylethenyl)benzenecarboximidate;hydrochloride
SMILESCl.[H]/N=C(\OCC)c1ccc(C=Cc2ccccc2)cc1
InChIInChI=1S/C17H17NO.ClH/c1-2-19-17(18)16-12-10-15(11-13-16)9-8-14-6-4-3-5-7-14;/h3-13,18H,2H2,1H3;1H/b9-8?,18-17-;
InChIKeyFEPDAYCULQMNET-DTMOFQNGSA-N
MW287.79 g/mol
LogP4.64
Rot. Bonds4

About ethyl 4-(2-phenylethenyl)benzenecarboximidate;hydrochloride

ethyl 4-(2-phenylethenyl)benzenecarboximidate;hydrochloride (PubChem CID 70566768) has the molecular formula C17H18ClNO and a molecular weight of 287.79 g/mol. Its IUPAC name is ethyl 4-(2-phenylethenyl)benzenecarboximidate;hydrochloride.

Molecular Properties

Compound Nameethyl 4-(2-phenylethenyl)benzenecarboximidate;hydrochloride
PubChem CID70566768
Molecular FormulaC17H18ClNO
Molecular Weight287.79 g/mol
Exact Mass287.11
IUPAC Nameethyl 4-(2-phenylethenyl)benzenecarboximidate;hydrochloride
SMILESCl.[H]/N=C(\OCC)c1ccc(C=Cc2ccccc2)cc1
InChIInChI=1S/C17H17NO.ClH/c1-2-19-17(18)16-12-10-15(11-13-16)9-8-14-6-4-3-5-7-14;/h3-13,18H,2H2,1H3;1H/b9-8?,18-17-;
InChIKeyFEPDAYCULQMNET-DTMOFQNGSA-N
XLogP4.64
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.79
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[4-(C-ethoxycarbonimidoyl)phenyl]benzenecarboximidate;methane
CID 159044199
2-[4-(C-ethoxycarbonimidoyl)phenyl]acetic acid
CID 165357218
ethyl 3-(dihydroxymethyl)benzenecarboximidate;hydrochloride
CID 22996228
ethyl acetate;stilbene
CID 159556390
ethyl carbamate;stilbene
CID 175156091
ethyl 2-[4-[(E)-2-phenylethenyl]phenyl]acetate
CID 142533031
ethyl 4-(trifluoromethylsulfanyl)benzenecarboximidate
CID 60985373
ethane;ethyl 3,5-dimethylbenzenecarboximidate
CID 145326468
ethyl 1H-pyrrole-3-carboximidate
CID 136970008
1-ethoxy-4-(2-phenylethenyl)benzene
CID 54277622
[(E)-1-ethoxy-3-phenylprop-2-enylidene]manganese
CID 11121228
ethyl 3-(4-benzoylphenyl)prop-2-enoate
CID 73018400

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-phenylethenyl)benzenecarboximidate;hydrochloride?
The IUPAC name of ethyl 4-(2-phenylethenyl)benzenecarboximidate;hydrochloride (CID 70566768) is ethyl 4-(2-phenylethenyl)benzenecarboximidate;hydrochloride.
What is the SMILES notation for ethyl 4-(2-phenylethenyl)benzenecarboximidate;hydrochloride?
The canonical SMILES for ethyl 4-(2-phenylethenyl)benzenecarboximidate;hydrochloride is Cl.[H]/N=C(\OCC)c1ccc(C=Cc2ccccc2)cc1.
What is the InChIKey of ethyl 4-(2-phenylethenyl)benzenecarboximidate;hydrochloride?
The InChIKey is FEPDAYCULQMNET-DTMOFQNGSA-N. The full InChI is InChI=1S/C17H17NO.ClH/c1-2-19-17(18)16-12-10-15(11-13-16)9-8-14-6-4-3-5-7-14;/h3-13,18H,2H2,1H3;1H/b9-8?,18-17-;.
What are the key properties of ethyl 4-(2-phenylethenyl)benzenecarboximidate;hydrochloride?
ethyl 4-(2-phenylethenyl)benzenecarboximidate;hydrochloride has a molecular weight of 287.79 g/mol, XLogP of 4.64, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-phenylethenyl)benzenecarboximidate;hydrochloride is sourced from PubChem (CID 70566768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).