4-(1,3,6-triiodocarbazol-9-yl)butyl 2-methylprop-2-enoate

C20H18I3NO2 — CID 19887872

IUPAC4-(1,3,6-triiodocarbazol-9-yl)butyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCn1c2ccc(I)cc2c2cc(I)cc(I)c21
InChIInChI=1S/C20H18I3NO2/c1-12(2)20(25)26-8-4-3-7-24-18-6-5-13(21)9-15(18)16-10-14(22)11-17(23)19(16)24/h5-6,9-11H,1,3-4,7-8H2,2H3
InChIKeyKNPYSSSVUDBTPU-UHFFFAOYSA-N
MW685.08 g/mol
LogP6.51
Rot. Bonds6

About 4-(1,3,6-triiodocarbazol-9-yl)butyl 2-methylprop-2-enoate

4-(1,3,6-triiodocarbazol-9-yl)butyl 2-methylprop-2-enoate (PubChem CID 19887872) has the molecular formula C20H18I3NO2 and a molecular weight of 685.08 g/mol. Its IUPAC name is 4-(1,3,6-triiodocarbazol-9-yl)butyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name4-(1,3,6-triiodocarbazol-9-yl)butyl 2-methylprop-2-enoate
PubChem CID19887872
Molecular FormulaC20H18I3NO2
Molecular Weight685.08 g/mol
Exact Mass684.85
IUPAC Name4-(1,3,6-triiodocarbazol-9-yl)butyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCn1c2ccc(I)cc2c2cc(I)cc(I)c21
InChIInChI=1S/C20H18I3NO2/c1-12(2)20(25)26-8-4-3-7-24-18-6-5-13(21)9-15(18)16-10-14(22)11-17(23)19(16)24/h5-6,9-11H,1,3-4,7-8H2,2H3
InChIKeyKNPYSSSVUDBTPU-UHFFFAOYSA-N
XLogP6.51
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.08
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

bis[4-(2-methylprop-2-enoyloxy)butyl] oxalate
CID 118147382
ethene;4-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate;6-(2-methylprop-2-enoyloxy)hexyl 2-methylprop-2-enoate
CID 88685309
4-phenylbutyl 2-methylprop-2-enoate
CID 22507477
3-[3-[(4-nitrophenyl)diazenyl]carbazol-9-yl]propyl 2-methylprop-2-enoate
CID 102506876
4-pyridin-4-ylbutyl 2-methylprop-2-enoate
CID 139844492
3-[3-(3-hydroxypropyl)-5-[3-(2-methylprop-2-enoyloxy)propyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propyl 2-methylprop-2-enoate
CID 68566366
6-(5-fluoro-2,4-dioxo-1H-pyrimidin-3-yl)hexyl 2-methylprop-2-enoate
CID 169034471
4-(3,4-dihydroxyphenyl)butyl 2-methylprop-2-enoate
CID 167431322
ethane;2-(9-oxoacridin-10-yl)ethyl 2-methylprop-2-enoate;sulfane
CID 145481975
4-acetyloxybutyl 2-methylprop-2-enoate
CID 21403527
bis(ethane-1,2-diol);4-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate
CID 88656789
4-[4-[4-(2-methylprop-2-enoyloxy)butoxy]butoxy]butyl 2-methylprop-2-enoate
CID 101360150

Frequently Asked Questions

What is the IUPAC name of 4-(1,3,6-triiodocarbazol-9-yl)butyl 2-methylprop-2-enoate?
The IUPAC name of 4-(1,3,6-triiodocarbazol-9-yl)butyl 2-methylprop-2-enoate (CID 19887872) is 4-(1,3,6-triiodocarbazol-9-yl)butyl 2-methylprop-2-enoate.
What is the SMILES notation for 4-(1,3,6-triiodocarbazol-9-yl)butyl 2-methylprop-2-enoate?
The canonical SMILES for 4-(1,3,6-triiodocarbazol-9-yl)butyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCn1c2ccc(I)cc2c2cc(I)cc(I)c21.
What is the InChIKey of 4-(1,3,6-triiodocarbazol-9-yl)butyl 2-methylprop-2-enoate?
The InChIKey is KNPYSSSVUDBTPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18I3NO2/c1-12(2)20(25)26-8-4-3-7-24-18-6-5-13(21)9-15(18)16-10-14(22)11-17(23)19(16)24/h5-6,9-11H,1,3-4,7-8H2,2H3.
What are the key properties of 4-(1,3,6-triiodocarbazol-9-yl)butyl 2-methylprop-2-enoate?
4-(1,3,6-triiodocarbazol-9-yl)butyl 2-methylprop-2-enoate has a molecular weight of 685.08 g/mol, XLogP of 6.51, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3,6-triiodocarbazol-9-yl)butyl 2-methylprop-2-enoate is sourced from PubChem (CID 19887872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).