5-[(Z)-(ethylideneamino)-[5-(3-methoxy-4-morpholin-4-ylphenyl)-2-methylidene-1H-pyrrol-3-ylidene]methyl]-2-(oxan-4-yloxy)benzonitrile;propane

C34H42N4O4 — CID 144973052

IUPAC5-[(Z)-(ethylideneamino)-[5-(3-methoxy-4-morpholin-4-ylphenyl)-2-methylidene-1H-pyrrol-3-ylidene]methyl]-2-(oxan-4-yloxy)benzonitrile;propane
SMILESC=c1[nH]c(-c2ccc(N3CCOCC3)c(OC)c2)c/c1=C(/N=C/C)c1ccc(OC2CCOCC2)c(C#N)c1.CCC
InChIInChI=1S/C31H34N4O4.C3H8/c1-4-33-31(23-6-8-29(24(17-23)20-32)39-25-9-13-37-14-10-25)26-19-27(34-21(26)2)22-5-7-28(30(18-22)36-3)35-11-15-38-16-12-35;1-3-2/h4-8,17-19,25,34H,2,9-16H2,1,3H3;3H2,1-2H3/b31-26-,33-4+;
InChIKeyFVFJHBXLHFSKDZ-XSWPTNDUSA-N
MW570.73 g/mol
LogP5.03
Rot. Bonds7

About 5-[(Z)-(ethylideneamino)-[5-(3-methoxy-4-morpholin-4-ylphenyl)-2-methylidene-1H-pyrrol-3-ylidene]methyl]-2-(oxan-4-yloxy)benzonitrile;propane

5-[(Z)-(ethylideneamino)-[5-(3-methoxy-4-morpholin-4-ylphenyl)-2-methylidene-1H-pyrrol-3-ylidene]methyl]-2-(oxan-4-yloxy)benzonitrile;propane (PubChem CID 144973052) has the molecular formula C34H42N4O4 and a molecular weight of 570.73 g/mol. Its IUPAC name is 5-[(Z)-(ethylideneamino)-[5-(3-methoxy-4-morpholin-4-ylphenyl)-2-methylidene-1H-pyrrol-3-ylidene]methyl]-2-(oxan-4-yloxy)benzonitrile;propane.

Molecular Properties

Compound Name5-[(Z)-(ethylideneamino)-[5-(3-methoxy-4-morpholin-4-ylphenyl)-2-methylidene-1H-pyrrol-3-ylidene]methyl]-2-(oxan-4-yloxy)benzonitrile;propane
PubChem CID144973052
Molecular FormulaC34H42N4O4
Molecular Weight570.73 g/mol
Exact Mass570.32
IUPAC Name5-[(Z)-(ethylideneamino)-[5-(3-methoxy-4-morpholin-4-ylphenyl)-2-methylidene-1H-pyrrol-3-ylidene]methyl]-2-(oxan-4-yloxy)benzonitrile;propane
SMILESC=c1[nH]c(-c2ccc(N3CCOCC3)c(OC)c2)c/c1=C(/N=C/C)c1ccc(OC2CCOCC2)c(C#N)c1.CCC
InChIInChI=1S/C31H34N4O4.C3H8/c1-4-33-31(23-6-8-29(24(17-23)20-32)39-25-9-13-37-14-10-25)26-19-27(34-21(26)2)22-5-7-28(30(18-22)36-3)35-11-15-38-16-12-35;1-3-2/h4-8,17-19,25,34H,2,9-16H2,1,3H3;3H2,1-2H3/b31-26-,33-4+;
InChIKeyFVFJHBXLHFSKDZ-XSWPTNDUSA-N
XLogP5.03
TPSA92.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.73
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-(ethylideneamino)-[5-(3-methoxy-4-morpholin-4-ylphenyl)-2-methylidene-1H-pyrrol-3-ylidene]methyl]-2-(oxan-4-yloxy)benzonitrile;propane?
The IUPAC name of 5-[(Z)-(ethylideneamino)-[5-(3-methoxy-4-morpholin-4-ylphenyl)-2-methylidene-1H-pyrrol-3-ylidene]methyl]-2-(oxan-4-yloxy)benzonitrile;propane (CID 144973052) is 5-[(Z)-(ethylideneamino)-[5-(3-methoxy-4-morpholin-4-ylphenyl)-2-methylidene-1H-pyrrol-3-ylidene]methyl]-2-(oxan-4-yloxy)benzonitrile;propane.
What is the SMILES notation for 5-[(Z)-(ethylideneamino)-[5-(3-methoxy-4-morpholin-4-ylphenyl)-2-methylidene-1H-pyrrol-3-ylidene]methyl]-2-(oxan-4-yloxy)benzonitrile;propane?
The canonical SMILES for 5-[(Z)-(ethylideneamino)-[5-(3-methoxy-4-morpholin-4-ylphenyl)-2-methylidene-1H-pyrrol-3-ylidene]methyl]-2-(oxan-4-yloxy)benzonitrile;propane is C=c1[nH]c(-c2ccc(N3CCOCC3)c(OC)c2)c/c1=C(/N=C/C)c1ccc(OC2CCOCC2)c(C#N)c1.CCC.
What is the InChIKey of 5-[(Z)-(ethylideneamino)-[5-(3-methoxy-4-morpholin-4-ylphenyl)-2-methylidene-1H-pyrrol-3-ylidene]methyl]-2-(oxan-4-yloxy)benzonitrile;propane?
The InChIKey is FVFJHBXLHFSKDZ-XSWPTNDUSA-N. The full InChI is InChI=1S/C31H34N4O4.C3H8/c1-4-33-31(23-6-8-29(24(17-23)20-32)39-25-9-13-37-14-10-25)26-19-27(34-21(26)2)22-5-7-28(30(18-22)36-3)35-11-15-38-16-12-35;1-3-2/h4-8,17-19,25,34H,2,9-16H2,1,3H3;3H2,1-2H3/b31-26-,33-4+;.
What are the key properties of 5-[(Z)-(ethylideneamino)-[5-(3-methoxy-4-morpholin-4-ylphenyl)-2-methylidene-1H-pyrrol-3-ylidene]methyl]-2-(oxan-4-yloxy)benzonitrile;propane?
5-[(Z)-(ethylideneamino)-[5-(3-methoxy-4-morpholin-4-ylphenyl)-2-methylidene-1H-pyrrol-3-ylidene]methyl]-2-(oxan-4-yloxy)benzonitrile;propane has a molecular weight of 570.73 g/mol, XLogP of 5.03, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-(ethylideneamino)-[5-(3-methoxy-4-morpholin-4-ylphenyl)-2-methylidene-1H-pyrrol-3-ylidene]methyl]-2-(oxan-4-yloxy)benzonitrile;propane is sourced from PubChem (CID 144973052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).