dipropyl 5-iodobenzene-1,3-dicarboxylate

C14H17IO4 — CID 125479527

IUPACdipropyl 5-iodobenzene-1,3-dicarboxylate
SMILESCCCOC(=O)c1cc(I)cc(C(=O)OCCC)c1
InChIInChI=1S/C14H17IO4/c1-3-5-18-13(16)10-7-11(9-12(15)8-10)14(17)19-6-4-2/h7-9H,3-6H2,1-2H3
InChIKeyGSSUGDYLEPCUNQ-UHFFFAOYSA-N
MW376.19 g/mol
LogP3.42
Rot. Bonds6

About dipropyl 5-iodobenzene-1,3-dicarboxylate

dipropyl 5-iodobenzene-1,3-dicarboxylate (PubChem CID 125479527) has the molecular formula C14H17IO4 and a molecular weight of 376.19 g/mol. Its IUPAC name is dipropyl 5-iodobenzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedipropyl 5-iodobenzene-1,3-dicarboxylate
PubChem CID125479527
Molecular FormulaC14H17IO4
Molecular Weight376.19 g/mol
Exact Mass376.02
IUPAC Namedipropyl 5-iodobenzene-1,3-dicarboxylate
SMILESCCCOC(=O)c1cc(I)cc(C(=O)OCCC)c1
InChIInChI=1S/C14H17IO4/c1-3-5-18-13(16)10-7-11(9-12(15)8-10)14(17)19-6-4-2/h7-9H,3-6H2,1-2H3
InChIKeyGSSUGDYLEPCUNQ-UHFFFAOYSA-N
XLogP3.42
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.19
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze dipropyl 5-iodobenzene-1,3-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dipropyl 5-aminobenzene-1,3-dicarboxylate
CID 71344952
dipropyl 5-methoxybenzene-1,3-dicarboxylate
CID 20702798
propyl 3,4,5-trihydroxybenzoate
CID 4947
ethyl 3-iodo-5-propanoylbenzoate
CID 134641129
propyl 3,4,5-trifluorobenzoate
CID 63186256
propyl 3,5-ditert-butylbenzoate
CID 70182189
propyl 4-hydroxy-3,5-dimethylbenzoate
CID 70849133
ethyl 3-iodo-5-methylbenzoate
CID 79018034
lithium;3,5-bis(propoxycarbonyl)benzenesulfonic acid;hydride
CID 174500034
triheptyl benzene-1,3,5-tricarboxylate
CID 139819124
trihexadecyl benzene-1,3,5-tricarboxylate
CID 130473305
sodium;hydride;propyl 3,4,5-trihydroxybenzoate
CID 173298616

Frequently Asked Questions

What is the IUPAC name of dipropyl 5-iodobenzene-1,3-dicarboxylate?
The IUPAC name of dipropyl 5-iodobenzene-1,3-dicarboxylate (CID 125479527) is dipropyl 5-iodobenzene-1,3-dicarboxylate.
What is the SMILES notation for dipropyl 5-iodobenzene-1,3-dicarboxylate?
The canonical SMILES for dipropyl 5-iodobenzene-1,3-dicarboxylate is CCCOC(=O)c1cc(I)cc(C(=O)OCCC)c1.
What is the InChIKey of dipropyl 5-iodobenzene-1,3-dicarboxylate?
The InChIKey is GSSUGDYLEPCUNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17IO4/c1-3-5-18-13(16)10-7-11(9-12(15)8-10)14(17)19-6-4-2/h7-9H,3-6H2,1-2H3.
What are the key properties of dipropyl 5-iodobenzene-1,3-dicarboxylate?
dipropyl 5-iodobenzene-1,3-dicarboxylate has a molecular weight of 376.19 g/mol, XLogP of 3.42, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dipropyl 5-iodobenzene-1,3-dicarboxylate is sourced from PubChem (CID 125479527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).