[(1E,3E)-4-carbazol-9-yl-1-iodopenta-1,3-dien-2-yl] prop-2-enoate

C20H16INO2 — CID 167193129

IUPAC[(1E,3E)-4-carbazol-9-yl-1-iodopenta-1,3-dien-2-yl] prop-2-enoate
SMILESC=CC(=O)OC(=C/I)/C=C(\C)n1c2ccccc2c2ccccc21
InChIInChI=1S/C20H16INO2/c1-3-20(23)24-15(13-21)12-14(2)22-18-10-6-4-8-16(18)17-9-5-7-11-19(17)22/h3-13H,1H2,2H3/b14-12+,15-13+
InChIKeyIWENFBCMQLJHQX-QUMQEAAQSA-N
MW429.26 g/mol
LogP5.66
Rot. Bonds4

About [(1E,3E)-4-carbazol-9-yl-1-iodopenta-1,3-dien-2-yl] prop-2-enoate

[(1E,3E)-4-carbazol-9-yl-1-iodopenta-1,3-dien-2-yl] prop-2-enoate (PubChem CID 167193129) has the molecular formula C20H16INO2 and a molecular weight of 429.26 g/mol. Its IUPAC name is [(1E,3E)-4-carbazol-9-yl-1-iodopenta-1,3-dien-2-yl] prop-2-enoate.

Molecular Properties

Compound Name[(1E,3E)-4-carbazol-9-yl-1-iodopenta-1,3-dien-2-yl] prop-2-enoate
PubChem CID167193129
Molecular FormulaC20H16INO2
Molecular Weight429.26 g/mol
Exact Mass429.02
IUPAC Name[(1E,3E)-4-carbazol-9-yl-1-iodopenta-1,3-dien-2-yl] prop-2-enoate
SMILESC=CC(=O)OC(=C/I)/C=C(\C)n1c2ccccc2c2ccccc21
InChIInChI=1S/C20H16INO2/c1-3-20(23)24-15(13-21)12-14(2)22-18-10-6-4-8-16(18)17-9-5-7-11-19(17)22/h3-13H,1H2,2H3/b14-12+,15-13+
InChIKeyIWENFBCMQLJHQX-QUMQEAAQSA-N
XLogP5.66
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.26
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1E,3E)-4-carbazol-9-yl-1-iodopenta-1,3-dien-2-yl] prop-2-enoate?
The IUPAC name of [(1E,3E)-4-carbazol-9-yl-1-iodopenta-1,3-dien-2-yl] prop-2-enoate (CID 167193129) is [(1E,3E)-4-carbazol-9-yl-1-iodopenta-1,3-dien-2-yl] prop-2-enoate.
What is the SMILES notation for [(1E,3E)-4-carbazol-9-yl-1-iodopenta-1,3-dien-2-yl] prop-2-enoate?
The canonical SMILES for [(1E,3E)-4-carbazol-9-yl-1-iodopenta-1,3-dien-2-yl] prop-2-enoate is C=CC(=O)OC(=C/I)/C=C(\C)n1c2ccccc2c2ccccc21.
What is the InChIKey of [(1E,3E)-4-carbazol-9-yl-1-iodopenta-1,3-dien-2-yl] prop-2-enoate?
The InChIKey is IWENFBCMQLJHQX-QUMQEAAQSA-N. The full InChI is InChI=1S/C20H16INO2/c1-3-20(23)24-15(13-21)12-14(2)22-18-10-6-4-8-16(18)17-9-5-7-11-19(17)22/h3-13H,1H2,2H3/b14-12+,15-13+.
What are the key properties of [(1E,3E)-4-carbazol-9-yl-1-iodopenta-1,3-dien-2-yl] prop-2-enoate?
[(1E,3E)-4-carbazol-9-yl-1-iodopenta-1,3-dien-2-yl] prop-2-enoate has a molecular weight of 429.26 g/mol, XLogP of 5.66, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E,3E)-4-carbazol-9-yl-1-iodopenta-1,3-dien-2-yl] prop-2-enoate is sourced from PubChem (CID 167193129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).