propan-2-yl (Z)-2-cyano-3-(4-methoxy-3-propoxyphenyl)prop-2-enoate

C17H21NO4 — CID 51167124

IUPACpropan-2-yl (Z)-2-cyano-3-(4-methoxy-3-propoxyphenyl)prop-2-enoate
SMILESCCCOc1cc(/C=C(/C#N)C(=O)OC(C)C)ccc1OC
InChIInChI=1S/C17H21NO4/c1-5-8-21-16-10-13(6-7-15(16)20-4)9-14(11-18)17(19)22-12(2)3/h6-7,9-10,12H,5,8H2,1-4H3/b14-9-
InChIKeyGXCKSUFDEDZEHK-ZROIWOOFSA-N
MW303.36 g/mol
LogP3.34
Rot. Bonds7

About propan-2-yl (Z)-2-cyano-3-(4-methoxy-3-propoxyphenyl)prop-2-enoate

propan-2-yl (Z)-2-cyano-3-(4-methoxy-3-propoxyphenyl)prop-2-enoate (PubChem CID 51167124) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is propan-2-yl (Z)-2-cyano-3-(4-methoxy-3-propoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Namepropan-2-yl (Z)-2-cyano-3-(4-methoxy-3-propoxyphenyl)prop-2-enoate
PubChem CID51167124
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Namepropan-2-yl (Z)-2-cyano-3-(4-methoxy-3-propoxyphenyl)prop-2-enoate
SMILESCCCOc1cc(/C=C(/C#N)C(=O)OC(C)C)ccc1OC
InChIInChI=1S/C17H21NO4/c1-5-8-21-16-10-13(6-7-15(16)20-4)9-14(11-18)17(19)22-12(2)3/h6-7,9-10,12H,5,8H2,1-4H3/b14-9-
InChIKeyGXCKSUFDEDZEHK-ZROIWOOFSA-N
XLogP3.34
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 53.34
H-Bond Donors ≤ 50
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-(4-methoxy-3-phenylmethoxyphenyl)prop-2-enoate
CID 6041113
(2Z,4R)-2-[(3-butoxy-4-methoxyphenyl)methylidene]-4-methyl-3-oxohexanenitrile
CID 52521558
2-methoxyethyl (E)-3-(3-butoxy-4-methoxyphenyl)-2-cyanoprop-2-enoate
CID 7948288
propan-2-yl (E)-2-cyano-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 6211720
propan-2-yl (Z)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 2165925
ethyl (Z)-2-cyano-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate
CID 6062082
(E)-2-(2,6-dichlorobenzoyl)-3-(4-methoxy-3-propoxyphenyl)prop-2-enenitrile
CID 52644357
propan-2-yl (E)-2-cyano-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 6213682
2-cyano-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide
CID 4165571
(E)-2-cyano-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide
CID 6025938
2-[[4-[10-[4-(2-cyano-4-methyl-3-oxopent-1-enyl)-2-methoxyphenoxy]decoxy]-3-methoxyphenyl]methylidene]-4-methyl-3-oxopentanenitrile
CID 139830847
2-[[4-[13-[4-(2-cyano-4-methyl-3-oxopent-1-enyl)-2-methoxyphenoxy]tridecoxy]-3-methoxyphenyl]methylidene]-4-methyl-3-oxopentanenitrile
CID 139830815

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (Z)-2-cyano-3-(4-methoxy-3-propoxyphenyl)prop-2-enoate?
The IUPAC name of propan-2-yl (Z)-2-cyano-3-(4-methoxy-3-propoxyphenyl)prop-2-enoate (CID 51167124) is propan-2-yl (Z)-2-cyano-3-(4-methoxy-3-propoxyphenyl)prop-2-enoate.
What is the SMILES notation for propan-2-yl (Z)-2-cyano-3-(4-methoxy-3-propoxyphenyl)prop-2-enoate?
The canonical SMILES for propan-2-yl (Z)-2-cyano-3-(4-methoxy-3-propoxyphenyl)prop-2-enoate is CCCOc1cc(/C=C(/C#N)C(=O)OC(C)C)ccc1OC.
What is the InChIKey of propan-2-yl (Z)-2-cyano-3-(4-methoxy-3-propoxyphenyl)prop-2-enoate?
The InChIKey is GXCKSUFDEDZEHK-ZROIWOOFSA-N. The full InChI is InChI=1S/C17H21NO4/c1-5-8-21-16-10-13(6-7-15(16)20-4)9-14(11-18)17(19)22-12(2)3/h6-7,9-10,12H,5,8H2,1-4H3/b14-9-.
What are the key properties of propan-2-yl (Z)-2-cyano-3-(4-methoxy-3-propoxyphenyl)prop-2-enoate?
propan-2-yl (Z)-2-cyano-3-(4-methoxy-3-propoxyphenyl)prop-2-enoate has a molecular weight of 303.36 g/mol, XLogP of 3.34, 7 rotatable bonds, 0 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-methoxy-3-propoxyphenyl)prop-2-enoate is sourced from PubChem (CID 51167124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).