(3Z)-2-amino-4-[3-ethoxy-4-(2-phenylethoxy)phenyl]buta-1,3-diene-1,1,3-tricarbonitrile

C23H20N4O2 — CID 50884801

IUPAC(3Z)-2-amino-4-[3-ethoxy-4-(2-phenylethoxy)phenyl]buta-1,3-diene-1,1,3-tricarbonitrile
SMILESCCOc1cc(/C=C(\C#N)C(N)=C(C#N)C#N)ccc1OCCc1ccccc1
InChIInChI=1S/C23H20N4O2/c1-2-28-22-13-18(12-19(14-24)23(27)20(15-25)16-26)8-9-21(22)29-11-10-17-6-4-3-5-7-17/h3-9,12-13H,2,10-11,27H2,1H3/b19-12+
InChIKeySDQNVTUJDQNIHV-XDHOZWIPSA-N
MW384.44 g/mol
LogP3.87
Rot. Bonds8

About (3Z)-2-amino-4-[3-ethoxy-4-(2-phenylethoxy)phenyl]buta-1,3-diene-1,1,3-tricarbonitrile

(3Z)-2-amino-4-[3-ethoxy-4-(2-phenylethoxy)phenyl]buta-1,3-diene-1,1,3-tricarbonitrile (PubChem CID 50884801) has the molecular formula C23H20N4O2 and a molecular weight of 384.44 g/mol. Its IUPAC name is (3Z)-2-amino-4-[3-ethoxy-4-(2-phenylethoxy)phenyl]buta-1,3-diene-1,1,3-tricarbonitrile.

Molecular Properties

Compound Name(3Z)-2-amino-4-[3-ethoxy-4-(2-phenylethoxy)phenyl]buta-1,3-diene-1,1,3-tricarbonitrile
PubChem CID50884801
Molecular FormulaC23H20N4O2
Molecular Weight384.44 g/mol
Exact Mass384.16
IUPAC Name(3Z)-2-amino-4-[3-ethoxy-4-(2-phenylethoxy)phenyl]buta-1,3-diene-1,1,3-tricarbonitrile
SMILESCCOc1cc(/C=C(\C#N)C(N)=C(C#N)C#N)ccc1OCCc1ccccc1
InChIInChI=1S/C23H20N4O2/c1-2-28-22-13-18(12-19(14-24)23(27)20(15-25)16-26)8-9-21(22)29-11-10-17-6-4-3-5-7-17/h3-9,12-13H,2,10-11,27H2,1H3/b19-12+
InChIKeySDQNVTUJDQNIHV-XDHOZWIPSA-N
XLogP3.87
TPSA115.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-cyano-3-[3-methoxy-4-(2-phenylethoxy)phenyl]prop-2-enamide
CID 71424089
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
2-cyano-3-(3-ethoxy-4-propoxyphenyl)-N-(2-phenylethyl)prop-2-enamide
CID 5224430
(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-cyano-3-[3-ethoxy-4-[2-(2-propan-2-ylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20990168
(E)-2-cyano-3-[3-ethoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]prop-2-enamide
CID 35212711
(E)-2-cyano-3-[3-ethoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]prop-2-enamide
CID 6245005
2-cyano-3-[3-ethoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]prop-2-enamide
CID 5001447
2-cyano-3-[3-ethoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]prop-2-enamide
CID 3656313
(E)-2-cyano-3-[4-(cyanomethoxy)-3-ethoxyphenyl]prop-2-enoic acid
CID 50884425

Frequently Asked Questions

What is the IUPAC name of (3Z)-2-amino-4-[3-ethoxy-4-(2-phenylethoxy)phenyl]buta-1,3-diene-1,1,3-tricarbonitrile?
The IUPAC name of (3Z)-2-amino-4-[3-ethoxy-4-(2-phenylethoxy)phenyl]buta-1,3-diene-1,1,3-tricarbonitrile (CID 50884801) is (3Z)-2-amino-4-[3-ethoxy-4-(2-phenylethoxy)phenyl]buta-1,3-diene-1,1,3-tricarbonitrile.
What is the SMILES notation for (3Z)-2-amino-4-[3-ethoxy-4-(2-phenylethoxy)phenyl]buta-1,3-diene-1,1,3-tricarbonitrile?
The canonical SMILES for (3Z)-2-amino-4-[3-ethoxy-4-(2-phenylethoxy)phenyl]buta-1,3-diene-1,1,3-tricarbonitrile is CCOc1cc(/C=C(\C#N)C(N)=C(C#N)C#N)ccc1OCCc1ccccc1.
What is the InChIKey of (3Z)-2-amino-4-[3-ethoxy-4-(2-phenylethoxy)phenyl]buta-1,3-diene-1,1,3-tricarbonitrile?
The InChIKey is SDQNVTUJDQNIHV-XDHOZWIPSA-N. The full InChI is InChI=1S/C23H20N4O2/c1-2-28-22-13-18(12-19(14-24)23(27)20(15-25)16-26)8-9-21(22)29-11-10-17-6-4-3-5-7-17/h3-9,12-13H,2,10-11,27H2,1H3/b19-12+.
What are the key properties of (3Z)-2-amino-4-[3-ethoxy-4-(2-phenylethoxy)phenyl]buta-1,3-diene-1,1,3-tricarbonitrile?
(3Z)-2-amino-4-[3-ethoxy-4-(2-phenylethoxy)phenyl]buta-1,3-diene-1,1,3-tricarbonitrile has a molecular weight of 384.44 g/mol, XLogP of 3.87, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-2-amino-4-[3-ethoxy-4-(2-phenylethoxy)phenyl]buta-1,3-diene-1,1,3-tricarbonitrile is sourced from PubChem (CID 50884801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).