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

C30H34N4O4 — CID 10006693

IUPACmethyl 2-[4-[[2-butyl-5-[(E)-(3-butyl-2,5-dioxoimidazolidin-4-ylidene)methyl]imidazol-1-yl]methyl]phenyl]benzoate
SMILESCCCCc1ncc(/C=C2\C(=O)NC(=O)N2CCCC)n1Cc1ccc(-c2ccccc2C(=O)OC)cc1
InChIInChI=1S/C30H34N4O4/c1-4-6-12-27-31-19-23(18-26-28(35)32-30(37)33(26)17-7-5-2)34(27)20-21-13-15-22(16-14-21)24-10-8-9-11-25(24)29(36)38-3/h8-11,13-16,18-19H,4-7,12,17,20H2,1-3H3,(H,32,35,37)/b26-18+
InChIKeyQWDAOLJZTCHRAW-NLRVBDNBSA-N
MW514.63 g/mol
LogP5.42
Rot. Bonds11

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

methyl 2-[4-[[2-butyl-5-[(E)-(3-butyl-2,5-dioxoimidazolidin-4-ylidene)methyl]imidazol-1-yl]methyl]phenyl]benzoate (PubChem CID 10006693) has the molecular formula C30H34N4O4 and a molecular weight of 514.63 g/mol. Its IUPAC name is methyl 2-[4-[[2-butyl-5-[(E)-(3-butyl-2,5-dioxoimidazolidin-4-ylidene)methyl]imidazol-1-yl]methyl]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[4-[[2-butyl-5-[(E)-(3-butyl-2,5-dioxoimidazolidin-4-ylidene)methyl]imidazol-1-yl]methyl]phenyl]benzoate
PubChem CID10006693
Molecular FormulaC30H34N4O4
Molecular Weight514.63 g/mol
Exact Mass514.26
IUPAC Namemethyl 2-[4-[[2-butyl-5-[(E)-(3-butyl-2,5-dioxoimidazolidin-4-ylidene)methyl]imidazol-1-yl]methyl]phenyl]benzoate
SMILESCCCCc1ncc(/C=C2\C(=O)NC(=O)N2CCCC)n1Cc1ccc(-c2ccccc2C(=O)OC)cc1
InChIInChI=1S/C30H34N4O4/c1-4-6-12-27-31-19-23(18-26-28(35)32-30(37)33(26)17-7-5-2)34(27)20-21-13-15-22(16-14-21)24-10-8-9-11-25(24)29(36)38-3/h8-11,13-16,18-19H,4-7,12,17,20H2,1-3H3,(H,32,35,37)/b26-18+
InChIKeyQWDAOLJZTCHRAW-NLRVBDNBSA-N
XLogP5.42
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.63
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[2-butyl-5-[(E)-(3-butyl-2,5-dioxoimidazolidin-4-ylidene)methyl]imidazol-1-yl]methyl]phenyl]benzoate?
The IUPAC name of methyl 2-[4-[[2-butyl-5-[(E)-(3-butyl-2,5-dioxoimidazolidin-4-ylidene)methyl]imidazol-1-yl]methyl]phenyl]benzoate (CID 10006693) is methyl 2-[4-[[2-butyl-5-[(E)-(3-butyl-2,5-dioxoimidazolidin-4-ylidene)methyl]imidazol-1-yl]methyl]phenyl]benzoate.
What is the SMILES notation for methyl 2-[4-[[2-butyl-5-[(E)-(3-butyl-2,5-dioxoimidazolidin-4-ylidene)methyl]imidazol-1-yl]methyl]phenyl]benzoate?
The canonical SMILES for methyl 2-[4-[[2-butyl-5-[(E)-(3-butyl-2,5-dioxoimidazolidin-4-ylidene)methyl]imidazol-1-yl]methyl]phenyl]benzoate is CCCCc1ncc(/C=C2\C(=O)NC(=O)N2CCCC)n1Cc1ccc(-c2ccccc2C(=O)OC)cc1.
What is the InChIKey of methyl 2-[4-[[2-butyl-5-[(E)-(3-butyl-2,5-dioxoimidazolidin-4-ylidene)methyl]imidazol-1-yl]methyl]phenyl]benzoate?
The InChIKey is QWDAOLJZTCHRAW-NLRVBDNBSA-N. The full InChI is InChI=1S/C30H34N4O4/c1-4-6-12-27-31-19-23(18-26-28(35)32-30(37)33(26)17-7-5-2)34(27)20-21-13-15-22(16-14-21)24-10-8-9-11-25(24)29(36)38-3/h8-11,13-16,18-19H,4-7,12,17,20H2,1-3H3,(H,32,35,37)/b26-18+.
What are the key properties of methyl 2-[4-[[2-butyl-5-[(E)-(3-butyl-2,5-dioxoimidazolidin-4-ylidene)methyl]imidazol-1-yl]methyl]phenyl]benzoate?
methyl 2-[4-[[2-butyl-5-[(E)-(3-butyl-2,5-dioxoimidazolidin-4-ylidene)methyl]imidazol-1-yl]methyl]phenyl]benzoate has a molecular weight of 514.63 g/mol, XLogP of 5.42, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[2-butyl-5-[(E)-(3-butyl-2,5-dioxoimidazolidin-4-ylidene)methyl]imidazol-1-yl]methyl]phenyl]benzoate is sourced from PubChem (CID 10006693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).