tert-butyl (E)-3-(3-cyanonaphthalen-2-yl)prop-2-enoate

C18H17NO2 — CID 122389983

IUPACtert-butyl (E)-3-(3-cyanonaphthalen-2-yl)prop-2-enoate
SMILESCC(C)(C)OC(=O)/C=C/c1cc2ccccc2cc1C#N
InChIInChI=1S/C18H17NO2/c1-18(2,3)21-17(20)9-8-15-10-13-6-4-5-7-14(13)11-16(15)12-19/h4-11H,1-3H3/b9-8+
InChIKeyZYQFEEPQBMTVKS-CMDGGOBGSA-N
MW279.34 g/mol
LogP4.07
Rot. Bonds2

About tert-butyl (E)-3-(3-cyanonaphthalen-2-yl)prop-2-enoate

tert-butyl (E)-3-(3-cyanonaphthalen-2-yl)prop-2-enoate (PubChem CID 122389983) has the molecular formula C18H17NO2 and a molecular weight of 279.34 g/mol. Its IUPAC name is tert-butyl (E)-3-(3-cyanonaphthalen-2-yl)prop-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-3-(3-cyanonaphthalen-2-yl)prop-2-enoate
PubChem CID122389983
Molecular FormulaC18H17NO2
Molecular Weight279.34 g/mol
Exact Mass279.13
IUPAC Nametert-butyl (E)-3-(3-cyanonaphthalen-2-yl)prop-2-enoate
SMILESCC(C)(C)OC(=O)/C=C/c1cc2ccccc2cc1C#N
InChIInChI=1S/C18H17NO2/c1-18(2,3)21-17(20)9-8-15-10-13-6-4-5-7-14(13)11-16(15)12-19/h4-11H,1-3H3/b9-8+
InChIKeyZYQFEEPQBMTVKS-CMDGGOBGSA-N
XLogP4.07
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (E)-3-(2-cyano-5-fluorophenyl)prop-2-enoate
CID 122389984
tert-butyl 3-(4-cyano-3-methylphenyl)prop-2-enoate
CID 68649265
tert-butyl (E)-3-(4-cyano-3-methoxyphenyl)prop-2-enoate
CID 68777112
tert-butyl (E)-3-(2-tert-butylphenyl)prop-2-enoate
CID 89085119
tert-butyl (E)-3-[2-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-enoate
CID 130331815
tert-butyl 3-(4-cyanophenyl)prop-2-enoate
CID 66690910
tert-butyl 3-(2-methoxyphenyl)prop-2-enoate
CID 72952089
tert-butyl (Z)-3-(2-nitrophenyl)prop-2-enoate
CID 97303826
2-[2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]acetic acid
CID 71623527
tert-butyl (E)-3-(2-methylquinolin-4-yl)prop-2-enoate
CID 11086802
tert-butyl (E)-3-(6-cyano-1H-indol-3-yl)prop-2-enoate
CID 67025246
tert-butyl (E)-3-(4-cyano-2,6-dimethylphenyl)prop-2-enoate
CID 58390815

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-3-(3-cyanonaphthalen-2-yl)prop-2-enoate?
The IUPAC name of tert-butyl (E)-3-(3-cyanonaphthalen-2-yl)prop-2-enoate (CID 122389983) is tert-butyl (E)-3-(3-cyanonaphthalen-2-yl)prop-2-enoate.
What is the SMILES notation for tert-butyl (E)-3-(3-cyanonaphthalen-2-yl)prop-2-enoate?
The canonical SMILES for tert-butyl (E)-3-(3-cyanonaphthalen-2-yl)prop-2-enoate is CC(C)(C)OC(=O)/C=C/c1cc2ccccc2cc1C#N.
What is the InChIKey of tert-butyl (E)-3-(3-cyanonaphthalen-2-yl)prop-2-enoate?
The InChIKey is ZYQFEEPQBMTVKS-CMDGGOBGSA-N. The full InChI is InChI=1S/C18H17NO2/c1-18(2,3)21-17(20)9-8-15-10-13-6-4-5-7-14(13)11-16(15)12-19/h4-11H,1-3H3/b9-8+.
What are the key properties of tert-butyl (E)-3-(3-cyanonaphthalen-2-yl)prop-2-enoate?
tert-butyl (E)-3-(3-cyanonaphthalen-2-yl)prop-2-enoate has a molecular weight of 279.34 g/mol, XLogP of 4.07, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-3-(3-cyanonaphthalen-2-yl)prop-2-enoate is sourced from PubChem (CID 122389983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).