1-O-(3-ethoxypropyl) 3-O-pentan-3-yl 5-iodobenzene-1,3-dicarboxylate

C18H25IO5 — CID 125479784

IUPAC1-O-(3-ethoxypropyl) 3-O-pentan-3-yl 5-iodobenzene-1,3-dicarboxylate
SMILESCCOCCCOC(=O)c1cc(I)cc(C(=O)OC(CC)CC)c1
InChIInChI=1S/C18H25IO5/c1-4-16(5-2)24-18(21)14-10-13(11-15(19)12-14)17(20)23-9-7-8-22-6-3/h10-12,16H,4-9H2,1-3H3
InChIKeyNXNOCDUXHGWQKD-UHFFFAOYSA-N
MW448.30 g/mol
LogP4.22
Rot. Bonds10

About 1-O-(3-ethoxypropyl) 3-O-pentan-3-yl 5-iodobenzene-1,3-dicarboxylate

1-O-(3-ethoxypropyl) 3-O-pentan-3-yl 5-iodobenzene-1,3-dicarboxylate (PubChem CID 125479784) has the molecular formula C18H25IO5 and a molecular weight of 448.30 g/mol. Its IUPAC name is 1-O-(3-ethoxypropyl) 3-O-pentan-3-yl 5-iodobenzene-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-(3-ethoxypropyl) 3-O-pentan-3-yl 5-iodobenzene-1,3-dicarboxylate
PubChem CID125479784
Molecular FormulaC18H25IO5
Molecular Weight448.30 g/mol
Exact Mass448.07
IUPAC Name1-O-(3-ethoxypropyl) 3-O-pentan-3-yl 5-iodobenzene-1,3-dicarboxylate
SMILESCCOCCCOC(=O)c1cc(I)cc(C(=O)OC(CC)CC)c1
InChIInChI=1S/C18H25IO5/c1-4-16(5-2)24-18(21)14-10-13(11-15(19)12-14)17(20)23-9-7-8-22-6-3/h10-12,16H,4-9H2,1-3H3
InChIKeyNXNOCDUXHGWQKD-UHFFFAOYSA-N
XLogP4.22
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.30
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dipropyl 5-iodobenzene-1,3-dicarboxylate
CID 125479527
3-O-hexan-3-yl 1-O-pentadecyl benzene-1,3-dicarboxylate
CID 91754013
3-O-heptan-3-yl 1-O-tridecyl benzene-1,3-dicarboxylate
CID 91724730
3-O-heptan-3-yl 1-O-pentadecyl benzene-1,3-dicarboxylate
CID 91724744
ethyl 3-iodo-5-propanoylbenzoate
CID 134641129
ethyl 3-iodo-5-methylbenzoate
CID 79018034
2-ethoxyethyl 3,4,5-trifluorobenzoate
CID 63237218
ethyl 3-(2-chloropropanoyl)-5-iodobenzoate
CID 134642637
4-O-hexan-3-yl 1-O-undecyl benzene-1,4-dicarboxylate
CID 91741747
1-O-dodecyl 4-O-heptan-3-yl benzene-1,4-dicarboxylate
CID 91742372
triheptyl benzene-1,3,5-tricarboxylate
CID 139819124
trihexadecyl benzene-1,3,5-tricarboxylate
CID 130473305

Frequently Asked Questions

What is the IUPAC name of 1-O-(3-ethoxypropyl) 3-O-pentan-3-yl 5-iodobenzene-1,3-dicarboxylate?
The IUPAC name of 1-O-(3-ethoxypropyl) 3-O-pentan-3-yl 5-iodobenzene-1,3-dicarboxylate (CID 125479784) is 1-O-(3-ethoxypropyl) 3-O-pentan-3-yl 5-iodobenzene-1,3-dicarboxylate.
What is the SMILES notation for 1-O-(3-ethoxypropyl) 3-O-pentan-3-yl 5-iodobenzene-1,3-dicarboxylate?
The canonical SMILES for 1-O-(3-ethoxypropyl) 3-O-pentan-3-yl 5-iodobenzene-1,3-dicarboxylate is CCOCCCOC(=O)c1cc(I)cc(C(=O)OC(CC)CC)c1.
What is the InChIKey of 1-O-(3-ethoxypropyl) 3-O-pentan-3-yl 5-iodobenzene-1,3-dicarboxylate?
The InChIKey is NXNOCDUXHGWQKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25IO5/c1-4-16(5-2)24-18(21)14-10-13(11-15(19)12-14)17(20)23-9-7-8-22-6-3/h10-12,16H,4-9H2,1-3H3.
What are the key properties of 1-O-(3-ethoxypropyl) 3-O-pentan-3-yl 5-iodobenzene-1,3-dicarboxylate?
1-O-(3-ethoxypropyl) 3-O-pentan-3-yl 5-iodobenzene-1,3-dicarboxylate has a molecular weight of 448.30 g/mol, XLogP of 4.22, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(3-ethoxypropyl) 3-O-pentan-3-yl 5-iodobenzene-1,3-dicarboxylate is sourced from PubChem (CID 125479784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).