propan-2-yl (Z)-2-cyano-3-[3-ethoxy-4-(2-morpholin-4-ylethoxy)phenyl]prop-2-enoate

C21H28N2O5 — CID 23007446

IUPACpropan-2-yl (Z)-2-cyano-3-[3-ethoxy-4-(2-morpholin-4-ylethoxy)phenyl]prop-2-enoate
SMILESCCOc1cc(/C=C(/C#N)C(=O)OC(C)C)ccc1OCCN1CCOCC1
InChIInChI=1S/C21H28N2O5/c1-4-26-20-14-17(13-18(15-22)21(24)28-16(2)3)5-6-19(20)27-12-9-23-7-10-25-11-8-23/h5-6,13-14,16H,4,7-12H2,1-3H3/b18-13-
InChIKeyIOJYTJMQJVHGID-AQTBWJFISA-N
MW388.46 g/mol
LogP2.65
Rot. Bonds9

About propan-2-yl (Z)-2-cyano-3-[3-ethoxy-4-(2-morpholin-4-ylethoxy)phenyl]prop-2-enoate

propan-2-yl (Z)-2-cyano-3-[3-ethoxy-4-(2-morpholin-4-ylethoxy)phenyl]prop-2-enoate (PubChem CID 23007446) has the molecular formula C21H28N2O5 and a molecular weight of 388.46 g/mol. Its IUPAC name is propan-2-yl (Z)-2-cyano-3-[3-ethoxy-4-(2-morpholin-4-ylethoxy)phenyl]prop-2-enoate.

Molecular Properties

Compound Namepropan-2-yl (Z)-2-cyano-3-[3-ethoxy-4-(2-morpholin-4-ylethoxy)phenyl]prop-2-enoate
PubChem CID23007446
Molecular FormulaC21H28N2O5
Molecular Weight388.46 g/mol
Exact Mass388.20
IUPAC Namepropan-2-yl (Z)-2-cyano-3-[3-ethoxy-4-(2-morpholin-4-ylethoxy)phenyl]prop-2-enoate
SMILESCCOc1cc(/C=C(/C#N)C(=O)OC(C)C)ccc1OCCN1CCOCC1
InChIInChI=1S/C21H28N2O5/c1-4-26-20-14-17(13-18(15-22)21(24)28-16(2)3)5-6-19(20)27-12-9-23-7-10-25-11-8-23/h5-6,13-14,16H,4,7-12H2,1-3H3/b18-13-
InChIKeyIOJYTJMQJVHGID-AQTBWJFISA-N
XLogP2.65
TPSA81.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze propan-2-yl (Z)-2-cyano-3-[3-ethoxy-4-(2-morpholin-4-ylethoxy)phenyl]prop-2-enoate with MolForge

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Related Compounds

ethyl (E)-2-cyano-3-[3-ethoxy-4-(2-morpholin-4-ylethoxy)phenyl]prop-2-enoate
CID 6532371
2-cyano-3-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]prop-2-enoic acid
CID 22687284
(Z)-2-cyano-3-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]prop-2-enamide
CID 7276228
2-[[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]propanedinitrile
CID 4778584
propan-2-yl (Z)-2-cyano-3-(4-methoxy-3-propoxyphenyl)prop-2-enoate
CID 51167124
(E)-2-cyano-3-(3,4-diethoxyphenyl)prop-2-enamide
CID 6281097
ethyl (Z)-2-cyano-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate
CID 6062082
2-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]propanedinitrile
CID 1075423
2-cyano-3-[3-ethoxy-4-[2-(2-propan-2-ylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20990168
2-cyano-3-[3-ethoxy-4-[2-(2-ethoxyphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 22681793
(E)-2-cyano-3-[3-ethoxy-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]prop-2-enamide
CID 6062149
propan-2-yl 2-cyano-3-(2-ethoxyphenyl)prop-2-enoate
CID 3388986

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (Z)-2-cyano-3-[3-ethoxy-4-(2-morpholin-4-ylethoxy)phenyl]prop-2-enoate?
The IUPAC name of propan-2-yl (Z)-2-cyano-3-[3-ethoxy-4-(2-morpholin-4-ylethoxy)phenyl]prop-2-enoate (CID 23007446) is propan-2-yl (Z)-2-cyano-3-[3-ethoxy-4-(2-morpholin-4-ylethoxy)phenyl]prop-2-enoate.
What is the SMILES notation for propan-2-yl (Z)-2-cyano-3-[3-ethoxy-4-(2-morpholin-4-ylethoxy)phenyl]prop-2-enoate?
The canonical SMILES for propan-2-yl (Z)-2-cyano-3-[3-ethoxy-4-(2-morpholin-4-ylethoxy)phenyl]prop-2-enoate is CCOc1cc(/C=C(/C#N)C(=O)OC(C)C)ccc1OCCN1CCOCC1.
What is the InChIKey of propan-2-yl (Z)-2-cyano-3-[3-ethoxy-4-(2-morpholin-4-ylethoxy)phenyl]prop-2-enoate?
The InChIKey is IOJYTJMQJVHGID-AQTBWJFISA-N. The full InChI is InChI=1S/C21H28N2O5/c1-4-26-20-14-17(13-18(15-22)21(24)28-16(2)3)5-6-19(20)27-12-9-23-7-10-25-11-8-23/h5-6,13-14,16H,4,7-12H2,1-3H3/b18-13-.
What are the key properties of propan-2-yl (Z)-2-cyano-3-[3-ethoxy-4-(2-morpholin-4-ylethoxy)phenyl]prop-2-enoate?
propan-2-yl (Z)-2-cyano-3-[3-ethoxy-4-(2-morpholin-4-ylethoxy)phenyl]prop-2-enoate has a molecular weight of 388.46 g/mol, XLogP of 2.65, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (Z)-2-cyano-3-[3-ethoxy-4-(2-morpholin-4-ylethoxy)phenyl]prop-2-enoate is sourced from PubChem (CID 23007446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).