methyl 4-iodobenzoate;methyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]benzoate

C25H30INO7 — CID 158487342

IUPACmethyl 4-iodobenzoate;methyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)CCCNC(=O)OC(C)(C)C)cc1.COC(=O)c1ccc(I)cc1
InChIInChI=1S/C17H23NO5.C8H7IO2/c1-17(2,3)23-16(21)18-11-5-6-14(19)12-7-9-13(10-8-12)15(20)22-4;1-11-8(10)6-2-4-7(9)5-3-6/h7-10H,5-6,11H2,1-4H3,(H,18,21);2-5H,1H3
InChIKeyHIGJJWTZLHTUMN-UHFFFAOYSA-N
MW583.42 g/mol
LogP5.04
Rot. Bonds7

About methyl 4-iodobenzoate;methyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]benzoate

methyl 4-iodobenzoate;methyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]benzoate (PubChem CID 158487342) has the molecular formula C25H30INO7 and a molecular weight of 583.42 g/mol. Its IUPAC name is methyl 4-iodobenzoate;methyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-iodobenzoate;methyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]benzoate
PubChem CID158487342
Molecular FormulaC25H30INO7
Molecular Weight583.42 g/mol
Exact Mass583.11
IUPAC Namemethyl 4-iodobenzoate;methyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)CCCNC(=O)OC(C)(C)C)cc1.COC(=O)c1ccc(I)cc1
InChIInChI=1S/C17H23NO5.C8H7IO2/c1-17(2,3)23-16(21)18-11-5-6-14(19)12-7-9-13(10-8-12)15(20)22-4;1-11-8(10)6-2-4-7(9)5-3-6/h7-10H,5-6,11H2,1-4H3,(H,18,21);2-5H,1H3
InChIKeyHIGJJWTZLHTUMN-UHFFFAOYSA-N
XLogP5.04
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.42
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze methyl 4-iodobenzoate;methyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]benzoate with MolForge

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Related Compounds

tert-butyl N-[4-[4-(chloromethyl)phenyl]-4-oxobutyl]carbamate
CID 159100091
methyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]benzoate
CID 9138835
methyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]methyl]benzoate
CID 67163687
tert-butyl N-[4-(6-amino-3-pyridinyl)-4-oxobutyl]carbamate
CID 102539652
tert-butyl N-[4-(2,6-dimethoxyphenyl)-4-oxobutyl]carbamate
CID 102544236
methyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]benzoate
CID 139368736
tert-butyl N-[5-(6-methyl-3-pyridinyl)-5-oxopentyl]carbamate
CID 102539098
methyl 4-[(1R)-1-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate
CID 51601300
tert-butyl N-[2-[4-(4-iodophenyl)butanoylamino]ethyl]carbamate
CID 177072985
methyl 4-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]benzoate
CID 177055235
tert-butyl N-[(2S)-2-hydroxy-2-(4-iodophenyl)ethyl]carbamate
CID 51441490
methyl 4-(4-bromobutanoyl)benzoate
CID 146011065

Frequently Asked Questions

What is the IUPAC name of methyl 4-iodobenzoate;methyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]benzoate?
The IUPAC name of methyl 4-iodobenzoate;methyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]benzoate (CID 158487342) is methyl 4-iodobenzoate;methyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]benzoate.
What is the SMILES notation for methyl 4-iodobenzoate;methyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]benzoate?
The canonical SMILES for methyl 4-iodobenzoate;methyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]benzoate is COC(=O)c1ccc(C(=O)CCCNC(=O)OC(C)(C)C)cc1.COC(=O)c1ccc(I)cc1.
What is the InChIKey of methyl 4-iodobenzoate;methyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]benzoate?
The InChIKey is HIGJJWTZLHTUMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO5.C8H7IO2/c1-17(2,3)23-16(21)18-11-5-6-14(19)12-7-9-13(10-8-12)15(20)22-4;1-11-8(10)6-2-4-7(9)5-3-6/h7-10H,5-6,11H2,1-4H3,(H,18,21);2-5H,1H3.
What are the key properties of methyl 4-iodobenzoate;methyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]benzoate?
methyl 4-iodobenzoate;methyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]benzoate has a molecular weight of 583.42 g/mol, XLogP of 5.04, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-iodobenzoate;methyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]benzoate is sourced from PubChem (CID 158487342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).