propan-2-yl (Z)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

C14H15NO4 — CID 2165925

IUPACpropan-2-yl (Z)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C(/C#N)C(=O)OC(C)C)ccc1O
InChIInChI=1S/C14H15NO4/c1-9(2)19-14(17)11(8-15)6-10-4-5-12(16)13(7-10)18-3/h4-7,9,16H,1-3H3/b11-6-
InChIKeyGFSXJOUEWGPLSO-WDZFZDKYSA-N
MW261.28 g/mol
LogP2.26
Rot. Bonds4

About propan-2-yl (Z)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

propan-2-yl (Z)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (PubChem CID 2165925) has the molecular formula C14H15NO4 and a molecular weight of 261.28 g/mol. Its IUPAC name is propan-2-yl (Z)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Namepropan-2-yl (Z)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
PubChem CID2165925
Molecular FormulaC14H15NO4
Molecular Weight261.28 g/mol
Exact Mass261.10
IUPAC Namepropan-2-yl (Z)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C(/C#N)C(=O)OC(C)C)ccc1O
InChIInChI=1S/C14H15NO4/c1-9(2)19-14(17)11(8-15)6-10-4-5-12(16)13(7-10)18-3/h4-7,9,16H,1-3H3/b11-6-
InChIKeyGFSXJOUEWGPLSO-WDZFZDKYSA-N
XLogP2.26
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (E)-2-cyano-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 6211720
2-methoxyethyl (Z)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 2416813
propan-2-yl (E)-2-cyano-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 6213682
propan-2-yl (Z)-2-cyano-3-(4-methoxy-3-propoxyphenyl)prop-2-enoate
CID 51167124
ethyl (E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate;4-hydroxy-3-methoxybenzaldehyde
CID 163364809
benzyl 2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 4778573
(Z)-2-benzoyl-3-(4-hydroxy-3-methoxyphenyl)prop-2-enenitrile
CID 21142147
propan-2-yl (E)-2-cyano-3-[3-[(E)-2-cyano-3-oxo-3-propan-2-yloxyprop-1-enyl]phenyl]prop-2-enoate
CID 9447251
(E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enethioamide
CID 885262
propan-2-yl (E)-2-cyano-3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-enoate
CID 6041113
methyl 2-cyano-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 3437873
benzene-1,4-dicarbonyl chloride;2-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-oxobutanenitrile
CID 91294929

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (Z)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
The IUPAC name of propan-2-yl (Z)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (CID 2165925) is propan-2-yl (Z)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for propan-2-yl (Z)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
The canonical SMILES for propan-2-yl (Z)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is COc1cc(/C=C(/C#N)C(=O)OC(C)C)ccc1O.
What is the InChIKey of propan-2-yl (Z)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
The InChIKey is GFSXJOUEWGPLSO-WDZFZDKYSA-N. The full InChI is InChI=1S/C14H15NO4/c1-9(2)19-14(17)11(8-15)6-10-4-5-12(16)13(7-10)18-3/h4-7,9,16H,1-3H3/b11-6-.
What are the key properties of propan-2-yl (Z)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
propan-2-yl (Z)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate has a molecular weight of 261.28 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (Z)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 2165925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).