ethyl 2-cyano-5-(4-methoxyphenyl)hex-4-enoate

C16H19NO3 — CID 71375900

IUPACethyl 2-cyano-5-(4-methoxyphenyl)hex-4-enoate
SMILESCCOC(=O)C(C#N)CC=C(C)c1ccc(OC)cc1
InChIInChI=1S/C16H19NO3/c1-4-20-16(18)14(11-17)6-5-12(2)13-7-9-15(19-3)10-8-13/h5,7-10,14H,4,6H2,1-3H3
InChIKeySCDSXWOXPHQXHH-UHFFFAOYSA-N
MW273.33 g/mol
LogP3.19
Rot. Bonds6

About ethyl 2-cyano-5-(4-methoxyphenyl)hex-4-enoate

ethyl 2-cyano-5-(4-methoxyphenyl)hex-4-enoate (PubChem CID 71375900) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is ethyl 2-cyano-5-(4-methoxyphenyl)hex-4-enoate.

Molecular Properties

Compound Nameethyl 2-cyano-5-(4-methoxyphenyl)hex-4-enoate
PubChem CID71375900
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Nameethyl 2-cyano-5-(4-methoxyphenyl)hex-4-enoate
SMILESCCOC(=O)C(C#N)CC=C(C)c1ccc(OC)cc1
InChIInChI=1S/C16H19NO3/c1-4-20-16(18)14(11-17)6-5-12(2)13-7-9-15(19-3)10-8-13/h5,7-10,14H,4,6H2,1-3H3
InChIKeySCDSXWOXPHQXHH-UHFFFAOYSA-N
XLogP3.19
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-methoxybenzoyl)-4-oxopentanenitrile
CID 178031492
diethyl 2-[[(Z)-2-cyano-2-(4-methoxyphenyl)ethenyl]amino]propanedioate
CID 101342097
ethyl 4-cyano-5,5-bis(4-methoxyphenyl)-2-methylpent-4-enoate
CID 139692656
ethyl 2-ethoxy-3-[4-[(E)-3-[4-(4-methoxyphenoxy)phenyl]but-2-enoxy]phenyl]propanoate
CID 10228222
4-(4-methoxyphenyl)pent-3-enoic acid
CID 57142531
ethyl 4-(4-bromophenyl)-2-cyano-4-oxobutanoate
CID 69499784
diethyl 2-methylpropanedioate;1,4-dimethoxybenzene
CID 174542706
ethyl (2R)-3-(4-methoxyphenyl)-2-methyl-3-oxopropanoate
CID 97035569
ethyl (E)-2-cyano-7-oxo-7-phenylhept-4-enoate
CID 134899560
ethyl 4-cyano-4-(4-methoxyphenyl)-3-phenylbutanoate
CID 12835005
4-(4-methoxyphenyl)pent-3-en-1-amine
CID 76997387
(E)-5-(4-methoxyphenyl)hex-4-enoic acid
CID 82079765

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-5-(4-methoxyphenyl)hex-4-enoate?
The IUPAC name of ethyl 2-cyano-5-(4-methoxyphenyl)hex-4-enoate (CID 71375900) is ethyl 2-cyano-5-(4-methoxyphenyl)hex-4-enoate.
What is the SMILES notation for ethyl 2-cyano-5-(4-methoxyphenyl)hex-4-enoate?
The canonical SMILES for ethyl 2-cyano-5-(4-methoxyphenyl)hex-4-enoate is CCOC(=O)C(C#N)CC=C(C)c1ccc(OC)cc1.
What is the InChIKey of ethyl 2-cyano-5-(4-methoxyphenyl)hex-4-enoate?
The InChIKey is SCDSXWOXPHQXHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c1-4-20-16(18)14(11-17)6-5-12(2)13-7-9-15(19-3)10-8-13/h5,7-10,14H,4,6H2,1-3H3.
What are the key properties of ethyl 2-cyano-5-(4-methoxyphenyl)hex-4-enoate?
ethyl 2-cyano-5-(4-methoxyphenyl)hex-4-enoate has a molecular weight of 273.33 g/mol, XLogP of 3.19, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-5-(4-methoxyphenyl)hex-4-enoate is sourced from PubChem (CID 71375900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).