methyl 4-(hexylcarbamoyloxy)-3-iodobenzoate

C15H20INO4 — CID 42646081

IUPACmethyl 4-(hexylcarbamoyloxy)-3-iodobenzoate
SMILESCCCCCCNC(=O)Oc1ccc(C(=O)OC)cc1I
InChIInChI=1S/C15H20INO4/c1-3-4-5-6-9-17-15(19)21-13-8-7-11(10-12(13)16)14(18)20-2/h7-8,10H,3-6,9H2,1-2H3,(H,17,19)
InChIKeyVQDOLPNXSBOOLP-UHFFFAOYSA-N
MW405.23 g/mol
LogP3.75
Rot. Bonds7

About methyl 4-(hexylcarbamoyloxy)-3-iodobenzoate

methyl 4-(hexylcarbamoyloxy)-3-iodobenzoate (PubChem CID 42646081) has the molecular formula C15H20INO4 and a molecular weight of 405.23 g/mol. Its IUPAC name is methyl 4-(hexylcarbamoyloxy)-3-iodobenzoate.

Molecular Properties

Compound Namemethyl 4-(hexylcarbamoyloxy)-3-iodobenzoate
PubChem CID42646081
Molecular FormulaC15H20INO4
Molecular Weight405.23 g/mol
Exact Mass405.04
IUPAC Namemethyl 4-(hexylcarbamoyloxy)-3-iodobenzoate
SMILESCCCCCCNC(=O)Oc1ccc(C(=O)OC)cc1I
InChIInChI=1S/C15H20INO4/c1-3-4-5-6-9-17-15(19)21-13-8-7-11(10-12(13)16)14(18)20-2/h7-8,10H,3-6,9H2,1-2H3,(H,17,19)
InChIKeyVQDOLPNXSBOOLP-UHFFFAOYSA-N
XLogP3.75
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.23
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(hexylcarbamoyloxy)-3-iodobenzoate?
The IUPAC name of methyl 4-(hexylcarbamoyloxy)-3-iodobenzoate (CID 42646081) is methyl 4-(hexylcarbamoyloxy)-3-iodobenzoate.
What is the SMILES notation for methyl 4-(hexylcarbamoyloxy)-3-iodobenzoate?
The canonical SMILES for methyl 4-(hexylcarbamoyloxy)-3-iodobenzoate is CCCCCCNC(=O)Oc1ccc(C(=O)OC)cc1I.
What is the InChIKey of methyl 4-(hexylcarbamoyloxy)-3-iodobenzoate?
The InChIKey is VQDOLPNXSBOOLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20INO4/c1-3-4-5-6-9-17-15(19)21-13-8-7-11(10-12(13)16)14(18)20-2/h7-8,10H,3-6,9H2,1-2H3,(H,17,19).
What are the key properties of methyl 4-(hexylcarbamoyloxy)-3-iodobenzoate?
methyl 4-(hexylcarbamoyloxy)-3-iodobenzoate has a molecular weight of 405.23 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(hexylcarbamoyloxy)-3-iodobenzoate is sourced from PubChem (CID 42646081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).