(E)-3-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile

C23H24N2O3 — CID 126378859

IUPAC(E)-3-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
SMILESCOc1cc(/C=C(\C#N)C(=O)N2CCCC2)ccc1OCc1ccc(C)cc1
InChIInChI=1S/C23H24N2O3/c1-17-5-7-18(8-6-17)16-28-21-10-9-19(14-22(21)27-2)13-20(15-24)23(26)25-11-3-4-12-25/h5-10,13-14H,3-4,11-12,16H2,1-2H3/b20-13+
InChIKeyZPFYVQILBTUFQA-DEDYPNTBSA-N
MW376.46 g/mol
LogP4.11
Rot. Bonds6

About (E)-3-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile

(E)-3-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile (PubChem CID 126378859) has the molecular formula C23H24N2O3 and a molecular weight of 376.46 g/mol. Its IUPAC name is (E)-3-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
PubChem CID126378859
Molecular FormulaC23H24N2O3
Molecular Weight376.46 g/mol
Exact Mass376.18
IUPAC Name(E)-3-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
SMILESCOc1cc(/C=C(\C#N)C(=O)N2CCCC2)ccc1OCc1ccc(C)cc1
InChIInChI=1S/C23H24N2O3/c1-17-5-7-18(8-6-17)16-28-21-10-9-19(14-22(21)27-2)13-20(15-24)23(26)25-11-3-4-12-25/h5-10,13-14H,3-4,11-12,16H2,1-2H3/b20-13+
InChIKeyZPFYVQILBTUFQA-DEDYPNTBSA-N
XLogP4.11
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 54.11
H-Bond Donors ≤ 50
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

2-cyano-3-[3-methoxy-4-[[4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]-N-methylprop-2-enamide
CID 3256563
3-[3-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile
CID 3812502
3-(4-methylphenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
CID 4666203
N-(4-bromophenyl)-2-[4-(2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl)-2-methoxyphenoxy]acetamide
CID 4694039
methyl 3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoate
CID 3484231
2-[4-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]-2-ethoxyphenoxy]acetamide
CID 126377270
3-[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]-2-cyanoprop-2-enoic acid
CID 20990242
4-[[4-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 126198729
methyl 4-[[4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]benzoate
CID 2683302
(E)-2-cyano-3-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(4-methylphenyl)prop-2-enamide
CID 6079925
(Z)-3-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile
CID 124534177
2-[[3-methoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]propanedinitrile
CID 39973899

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile?
The IUPAC name of (E)-3-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile (CID 126378859) is (E)-3-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile is COc1cc(/C=C(\C#N)C(=O)N2CCCC2)ccc1OCc1ccc(C)cc1.
What is the InChIKey of (E)-3-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile?
The InChIKey is ZPFYVQILBTUFQA-DEDYPNTBSA-N. The full InChI is InChI=1S/C23H24N2O3/c1-17-5-7-18(8-6-17)16-28-21-10-9-19(14-22(21)27-2)13-20(15-24)23(26)25-11-3-4-12-25/h5-10,13-14H,3-4,11-12,16H2,1-2H3/b20-13+.
What are the key properties of (E)-3-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile?
(E)-3-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile has a molecular weight of 376.46 g/mol, XLogP of 4.11, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 126378859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).