1-[(2E)-2-[(Z)-but-2-enylidene]-1-[4-[ethyl-[(E)-5-[(4-ethylcyclohepta-1,3,5-trien-1-yl)amino]pent-4-enyl]amino]butyl]-3H-pyrrol-4-yl]ethanone;ethene

C32H49N3O — CID 143502884

IUPAC1-[(2E)-2-[(Z)-but-2-enylidene]-1-[4-[ethyl-[(E)-5-[(4-ethylcyclohepta-1,3,5-trien-1-yl)amino]pent-4-enyl]amino]butyl]-3H-pyrrol-4-yl]ethanone;ethene
SMILESC/C=C\C=C1/CC(C(C)=O)=CN1CCCCN(CC)CCC/C=C/NC1=CC=C(CC)C=CC1.C=C
InChIInChI=1S/C30H45N3O.C2H4/c1-5-8-17-30-24-28(26(4)34)25-33(30)23-13-12-22-32(7-3)21-11-9-10-20-31-29-16-14-15-27(6-2)18-19-29;1-2/h5,8,10,14-15,17-20,25,31H,6-7,9,11-13,16,21-24H2,1-4H3;1-2H2/b8-5-,20-10+,30-17+;
InChIKeyBFJWAXIOJAOSIN-OUENYXOISA-N
MW491.76 g/mol
LogP7.59
Rot. Bonds15

About 1-[(2E)-2-[(Z)-but-2-enylidene]-1-[4-[ethyl-[(E)-5-[(4-ethylcyclohepta-1,3,5-trien-1-yl)amino]pent-4-enyl]amino]butyl]-3H-pyrrol-4-yl]ethanone;ethene

1-[(2E)-2-[(Z)-but-2-enylidene]-1-[4-[ethyl-[(E)-5-[(4-ethylcyclohepta-1,3,5-trien-1-yl)amino]pent-4-enyl]amino]butyl]-3H-pyrrol-4-yl]ethanone;ethene (PubChem CID 143502884) has the molecular formula C32H49N3O and a molecular weight of 491.76 g/mol. Its IUPAC name is 1-[(2E)-2-[(Z)-but-2-enylidene]-1-[4-[ethyl-[(E)-5-[(4-ethylcyclohepta-1,3,5-trien-1-yl)amino]pent-4-enyl]amino]butyl]-3H-pyrrol-4-yl]ethanone;ethene.

Molecular Properties

Compound Name1-[(2E)-2-[(Z)-but-2-enylidene]-1-[4-[ethyl-[(E)-5-[(4-ethylcyclohepta-1,3,5-trien-1-yl)amino]pent-4-enyl]amino]butyl]-3H-pyrrol-4-yl]ethanone;ethene
PubChem CID143502884
Molecular FormulaC32H49N3O
Molecular Weight491.76 g/mol
Exact Mass491.39
IUPAC Name1-[(2E)-2-[(Z)-but-2-enylidene]-1-[4-[ethyl-[(E)-5-[(4-ethylcyclohepta-1,3,5-trien-1-yl)amino]pent-4-enyl]amino]butyl]-3H-pyrrol-4-yl]ethanone;ethene
SMILESC/C=C\C=C1/CC(C(C)=O)=CN1CCCCN(CC)CCC/C=C/NC1=CC=C(CC)C=CC1.C=C
InChIInChI=1S/C30H45N3O.C2H4/c1-5-8-17-30-24-28(26(4)34)25-33(30)23-13-12-22-32(7-3)21-11-9-10-20-31-29-16-14-15-27(6-2)18-19-29;1-2/h5,8,10,14-15,17-20,25,31H,6-7,9,11-13,16,21-24H2,1-4H3;1-2H2/b8-5-,20-10+,30-17+;
InChIKeyBFJWAXIOJAOSIN-OUENYXOISA-N
XLogP7.59
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.76
LogP ≤ 57.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2E)-2-[(Z)-but-2-enylidene]-1-[4-[ethyl-[(E)-5-[(4-ethylcyclohepta-1,3,5-trien-1-yl)amino]pent-4-enyl]amino]butyl]-3H-pyrrol-4-yl]ethanone;ethene?
The IUPAC name of 1-[(2E)-2-[(Z)-but-2-enylidene]-1-[4-[ethyl-[(E)-5-[(4-ethylcyclohepta-1,3,5-trien-1-yl)amino]pent-4-enyl]amino]butyl]-3H-pyrrol-4-yl]ethanone;ethene (CID 143502884) is 1-[(2E)-2-[(Z)-but-2-enylidene]-1-[4-[ethyl-[(E)-5-[(4-ethylcyclohepta-1,3,5-trien-1-yl)amino]pent-4-enyl]amino]butyl]-3H-pyrrol-4-yl]ethanone;ethene.
What is the SMILES notation for 1-[(2E)-2-[(Z)-but-2-enylidene]-1-[4-[ethyl-[(E)-5-[(4-ethylcyclohepta-1,3,5-trien-1-yl)amino]pent-4-enyl]amino]butyl]-3H-pyrrol-4-yl]ethanone;ethene?
The canonical SMILES for 1-[(2E)-2-[(Z)-but-2-enylidene]-1-[4-[ethyl-[(E)-5-[(4-ethylcyclohepta-1,3,5-trien-1-yl)amino]pent-4-enyl]amino]butyl]-3H-pyrrol-4-yl]ethanone;ethene is C/C=C\C=C1/CC(C(C)=O)=CN1CCCCN(CC)CCC/C=C/NC1=CC=C(CC)C=CC1.C=C.
What is the InChIKey of 1-[(2E)-2-[(Z)-but-2-enylidene]-1-[4-[ethyl-[(E)-5-[(4-ethylcyclohepta-1,3,5-trien-1-yl)amino]pent-4-enyl]amino]butyl]-3H-pyrrol-4-yl]ethanone;ethene?
The InChIKey is BFJWAXIOJAOSIN-OUENYXOISA-N. The full InChI is InChI=1S/C30H45N3O.C2H4/c1-5-8-17-30-24-28(26(4)34)25-33(30)23-13-12-22-32(7-3)21-11-9-10-20-31-29-16-14-15-27(6-2)18-19-29;1-2/h5,8,10,14-15,17-20,25,31H,6-7,9,11-13,16,21-24H2,1-4H3;1-2H2/b8-5-,20-10+,30-17+;.
What are the key properties of 1-[(2E)-2-[(Z)-but-2-enylidene]-1-[4-[ethyl-[(E)-5-[(4-ethylcyclohepta-1,3,5-trien-1-yl)amino]pent-4-enyl]amino]butyl]-3H-pyrrol-4-yl]ethanone;ethene?
1-[(2E)-2-[(Z)-but-2-enylidene]-1-[4-[ethyl-[(E)-5-[(4-ethylcyclohepta-1,3,5-trien-1-yl)amino]pent-4-enyl]amino]butyl]-3H-pyrrol-4-yl]ethanone;ethene has a molecular weight of 491.76 g/mol, XLogP of 7.59, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E)-2-[(Z)-but-2-enylidene]-1-[4-[ethyl-[(E)-5-[(4-ethylcyclohepta-1,3,5-trien-1-yl)amino]pent-4-enyl]amino]butyl]-3H-pyrrol-4-yl]ethanone;ethene is sourced from PubChem (CID 143502884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).