2-methylpropyl (E)-2-cyano-3-(2-hydroxyphenyl)prop-2-enoate

C14H15NO3 — CID 139578103

IUPAC2-methylpropyl (E)-2-cyano-3-(2-hydroxyphenyl)prop-2-enoate
SMILESCC(C)COC(=O)/C(C#N)=C/c1ccccc1O
InChIInChI=1S/C14H15NO3/c1-10(2)9-18-14(17)12(8-15)7-11-5-3-4-6-13(11)16/h3-7,10,16H,9H2,1-2H3/b12-7+
InChIKeyFNMSBOCYELXRMI-KPKJPENVSA-N
MW245.28 g/mol
LogP2.50
Rot. Bonds4

About 2-methylpropyl (E)-2-cyano-3-(2-hydroxyphenyl)prop-2-enoate

2-methylpropyl (E)-2-cyano-3-(2-hydroxyphenyl)prop-2-enoate (PubChem CID 139578103) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is 2-methylpropyl (E)-2-cyano-3-(2-hydroxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name2-methylpropyl (E)-2-cyano-3-(2-hydroxyphenyl)prop-2-enoate
PubChem CID139578103
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Name2-methylpropyl (E)-2-cyano-3-(2-hydroxyphenyl)prop-2-enoate
SMILESCC(C)COC(=O)/C(C#N)=C/c1ccccc1O
InChIInChI=1S/C14H15NO3/c1-10(2)9-18-14(17)12(8-15)7-11-5-3-4-6-13(11)16/h3-7,10,16H,9H2,1-2H3/b12-7+
InChIKeyFNMSBOCYELXRMI-KPKJPENVSA-N
XLogP2.50
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl 2-cyano-3-(2-hydroxyphenyl)prop-2-enoate
CID 139577993
2-methylpropyl (E)-2-cyano-3-(2-nitrophenyl)prop-2-enoate
CID 139577985
2-methylpropyl 2-cyano-3-(4-hydroxyphenyl)prop-2-enoate
CID 139577795
5-[(E)-2-cyano-3-(2-methylpropoxy)-3-oxoprop-1-enyl]-2-hydroxybenzoic acid
CID 139578090
2-methoxyethyl (Z)-2-cyano-3-(2-iodophenyl)prop-2-enoate
CID 2688487
2-methoxyethyl (E)-2-cyano-3-(2-iodophenyl)prop-2-enoate
CID 2688488
2-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-6-hydroxybenzoic acid
CID 139578136
2-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]benzoic acid
CID 139578032
ethyl (Z)-2-cyano-3-[2-[2-[2-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenoxy]ethoxy]phenyl]prop-2-enoate
CID 10623831
2-methylpropyl 2-cyano-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enoate
CID 3730730
ethyl (E)-2-cyano-3-[2-[3-[2-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenoxy]propoxy]phenyl]prop-2-enoate
CID 101074217
propan-2-yl 2-cyano-3-(2-ethoxyphenyl)prop-2-enoate
CID 3388986

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl (E)-2-cyano-3-(2-hydroxyphenyl)prop-2-enoate?
The IUPAC name of 2-methylpropyl (E)-2-cyano-3-(2-hydroxyphenyl)prop-2-enoate (CID 139578103) is 2-methylpropyl (E)-2-cyano-3-(2-hydroxyphenyl)prop-2-enoate.
What is the SMILES notation for 2-methylpropyl (E)-2-cyano-3-(2-hydroxyphenyl)prop-2-enoate?
The canonical SMILES for 2-methylpropyl (E)-2-cyano-3-(2-hydroxyphenyl)prop-2-enoate is CC(C)COC(=O)/C(C#N)=C/c1ccccc1O.
What is the InChIKey of 2-methylpropyl (E)-2-cyano-3-(2-hydroxyphenyl)prop-2-enoate?
The InChIKey is FNMSBOCYELXRMI-KPKJPENVSA-N. The full InChI is InChI=1S/C14H15NO3/c1-10(2)9-18-14(17)12(8-15)7-11-5-3-4-6-13(11)16/h3-7,10,16H,9H2,1-2H3/b12-7+.
What are the key properties of 2-methylpropyl (E)-2-cyano-3-(2-hydroxyphenyl)prop-2-enoate?
2-methylpropyl (E)-2-cyano-3-(2-hydroxyphenyl)prop-2-enoate has a molecular weight of 245.28 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl (E)-2-cyano-3-(2-hydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 139578103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).