methyl 4-[[2-butyl-5-[(Z)-[1-butyl-3-[(4-nitrophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate

C31H35N5O6 — CID 10325767

IUPACmethyl 4-[[2-butyl-5-[(Z)-[1-butyl-3-[(4-nitrophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate
SMILESCCCCc1ncc(/C=C2/C(=O)N(CCCC)C(=O)N2Cc2ccc([N+](=O)[O-])cc2)n1Cc1ccc(C(=O)OC)cc1
InChIInChI=1S/C31H35N5O6/c1-4-6-8-28-32-19-26(34(28)20-22-9-13-24(14-10-22)30(38)42-3)18-27-29(37)33(17-7-5-2)31(39)35(27)21-23-11-15-25(16-12-23)36(40)41/h9-16,18-19H,4-8,17,20-21H2,1-3H3/b27-18-
InChIKeyQPRDBRCIEOWKBX-IMRQLAEWSA-N
MW573.65 g/mol
LogP5.57
Rot. Bonds13

About methyl 4-[[2-butyl-5-[(Z)-[1-butyl-3-[(4-nitrophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate

methyl 4-[[2-butyl-5-[(Z)-[1-butyl-3-[(4-nitrophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate (PubChem CID 10325767) has the molecular formula C31H35N5O6 and a molecular weight of 573.65 g/mol. Its IUPAC name is methyl 4-[[2-butyl-5-[(Z)-[1-butyl-3-[(4-nitrophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-butyl-5-[(Z)-[1-butyl-3-[(4-nitrophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate
PubChem CID10325767
Molecular FormulaC31H35N5O6
Molecular Weight573.65 g/mol
Exact Mass573.26
IUPAC Namemethyl 4-[[2-butyl-5-[(Z)-[1-butyl-3-[(4-nitrophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate
SMILESCCCCc1ncc(/C=C2/C(=O)N(CCCC)C(=O)N2Cc2ccc([N+](=O)[O-])cc2)n1Cc1ccc(C(=O)OC)cc1
InChIInChI=1S/C31H35N5O6/c1-4-6-8-28-32-19-26(34(28)20-22-9-13-24(14-10-22)30(38)42-3)18-27-29(37)33(17-7-5-2)31(39)35(27)21-23-11-15-25(16-12-23)36(40)41/h9-16,18-19H,4-8,17,20-21H2,1-3H3/b27-18-
InChIKeyQPRDBRCIEOWKBX-IMRQLAEWSA-N
XLogP5.57
TPSA127.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.65
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 4-[[2-butyl-5-[(Z)-[1-butyl-3-[(4-nitrophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-butyl-5-[(Z)-[1-butyl-3-[(4-nitrophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[2-butyl-5-[(Z)-[1-butyl-3-[(4-nitrophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate (CID 10325767) is methyl 4-[[2-butyl-5-[(Z)-[1-butyl-3-[(4-nitrophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[2-butyl-5-[(Z)-[1-butyl-3-[(4-nitrophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[2-butyl-5-[(Z)-[1-butyl-3-[(4-nitrophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate is CCCCc1ncc(/C=C2/C(=O)N(CCCC)C(=O)N2Cc2ccc([N+](=O)[O-])cc2)n1Cc1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[[2-butyl-5-[(Z)-[1-butyl-3-[(4-nitrophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate?
The InChIKey is QPRDBRCIEOWKBX-IMRQLAEWSA-N. The full InChI is InChI=1S/C31H35N5O6/c1-4-6-8-28-32-19-26(34(28)20-22-9-13-24(14-10-22)30(38)42-3)18-27-29(37)33(17-7-5-2)31(39)35(27)21-23-11-15-25(16-12-23)36(40)41/h9-16,18-19H,4-8,17,20-21H2,1-3H3/b27-18-.
What are the key properties of methyl 4-[[2-butyl-5-[(Z)-[1-butyl-3-[(4-nitrophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate?
methyl 4-[[2-butyl-5-[(Z)-[1-butyl-3-[(4-nitrophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate has a molecular weight of 573.65 g/mol, XLogP of 5.57, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-butyl-5-[(Z)-[1-butyl-3-[(4-nitrophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate is sourced from PubChem (CID 10325767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).