methyl 4-[2-butyl-4-iodo-5-[(2-methoxycarbonylanilino)methyl]imidazol-1-yl]-3-methylbenzoate

C25H28IN3O4 — CID 174363693

IUPACmethyl 4-[2-butyl-4-iodo-5-[(2-methoxycarbonylanilino)methyl]imidazol-1-yl]-3-methylbenzoate
SMILESCCCCc1nc(I)c(CNc2ccccc2C(=O)OC)n1-c1ccc(C(=O)OC)cc1C
InChIInChI=1S/C25H28IN3O4/c1-5-6-11-22-28-23(26)21(15-27-19-10-8-7-9-18(19)25(31)33-4)29(22)20-13-12-17(14-16(20)2)24(30)32-3/h7-10,12-14,27H,5-6,11,15H2,1-4H3
InChIKeyMKMZCTNMVPDTGR-UHFFFAOYSA-N
MW561.42 g/mol
LogP5.31
Rot. Bonds9

About methyl 4-[2-butyl-4-iodo-5-[(2-methoxycarbonylanilino)methyl]imidazol-1-yl]-3-methylbenzoate

methyl 4-[2-butyl-4-iodo-5-[(2-methoxycarbonylanilino)methyl]imidazol-1-yl]-3-methylbenzoate (PubChem CID 174363693) has the molecular formula C25H28IN3O4 and a molecular weight of 561.42 g/mol. Its IUPAC name is methyl 4-[2-butyl-4-iodo-5-[(2-methoxycarbonylanilino)methyl]imidazol-1-yl]-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-[2-butyl-4-iodo-5-[(2-methoxycarbonylanilino)methyl]imidazol-1-yl]-3-methylbenzoate
PubChem CID174363693
Molecular FormulaC25H28IN3O4
Molecular Weight561.42 g/mol
Exact Mass561.11
IUPAC Namemethyl 4-[2-butyl-4-iodo-5-[(2-methoxycarbonylanilino)methyl]imidazol-1-yl]-3-methylbenzoate
SMILESCCCCc1nc(I)c(CNc2ccccc2C(=O)OC)n1-c1ccc(C(=O)OC)cc1C
InChIInChI=1S/C25H28IN3O4/c1-5-6-11-22-28-23(26)21(15-27-19-10-8-7-9-18(19)25(31)33-4)29(22)20-13-12-17(14-16(20)2)24(30)32-3/h7-10,12-14,27H,5-6,11,15H2,1-4H3
InChIKeyMKMZCTNMVPDTGR-UHFFFAOYSA-N
XLogP5.31
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.42
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-butyl-4-iodo-5-[(2-methoxycarbonylanilino)methyl]imidazol-1-yl]-3-methylbenzoate?
The IUPAC name of methyl 4-[2-butyl-4-iodo-5-[(2-methoxycarbonylanilino)methyl]imidazol-1-yl]-3-methylbenzoate (CID 174363693) is methyl 4-[2-butyl-4-iodo-5-[(2-methoxycarbonylanilino)methyl]imidazol-1-yl]-3-methylbenzoate.
What is the SMILES notation for methyl 4-[2-butyl-4-iodo-5-[(2-methoxycarbonylanilino)methyl]imidazol-1-yl]-3-methylbenzoate?
The canonical SMILES for methyl 4-[2-butyl-4-iodo-5-[(2-methoxycarbonylanilino)methyl]imidazol-1-yl]-3-methylbenzoate is CCCCc1nc(I)c(CNc2ccccc2C(=O)OC)n1-c1ccc(C(=O)OC)cc1C.
What is the InChIKey of methyl 4-[2-butyl-4-iodo-5-[(2-methoxycarbonylanilino)methyl]imidazol-1-yl]-3-methylbenzoate?
The InChIKey is MKMZCTNMVPDTGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28IN3O4/c1-5-6-11-22-28-23(26)21(15-27-19-10-8-7-9-18(19)25(31)33-4)29(22)20-13-12-17(14-16(20)2)24(30)32-3/h7-10,12-14,27H,5-6,11,15H2,1-4H3.
What are the key properties of methyl 4-[2-butyl-4-iodo-5-[(2-methoxycarbonylanilino)methyl]imidazol-1-yl]-3-methylbenzoate?
methyl 4-[2-butyl-4-iodo-5-[(2-methoxycarbonylanilino)methyl]imidazol-1-yl]-3-methylbenzoate has a molecular weight of 561.42 g/mol, XLogP of 5.31, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-butyl-4-iodo-5-[(2-methoxycarbonylanilino)methyl]imidazol-1-yl]-3-methylbenzoate is sourced from PubChem (CID 174363693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).