(2,6-dimethylphenyl) (E)-5-(1,3-benzodioxol-5-yl)-2-iodopent-4-enoate

C20H19IO4 — CID 177406127

IUPAC(2,6-dimethylphenyl) (E)-5-(1,3-benzodioxol-5-yl)-2-iodopent-4-enoate
SMILESCc1cccc(C)c1OC(=O)C(I)C/C=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C20H19IO4/c1-13-5-3-6-14(2)19(13)25-20(22)16(21)8-4-7-15-9-10-17-18(11-15)24-12-23-17/h3-7,9-11,16H,8,12H2,1-2H3/b7-4+
InChIKeyFZDMJGRHJLVZJA-QPJJXVBHSA-N
MW450.27 g/mol
LogP4.84
Rot. Bonds5

About (2,6-dimethylphenyl) (E)-5-(1,3-benzodioxol-5-yl)-2-iodopent-4-enoate

(2,6-dimethylphenyl) (E)-5-(1,3-benzodioxol-5-yl)-2-iodopent-4-enoate (PubChem CID 177406127) has the molecular formula C20H19IO4 and a molecular weight of 450.27 g/mol. Its IUPAC name is (2,6-dimethylphenyl) (E)-5-(1,3-benzodioxol-5-yl)-2-iodopent-4-enoate.

Molecular Properties

Compound Name(2,6-dimethylphenyl) (E)-5-(1,3-benzodioxol-5-yl)-2-iodopent-4-enoate
PubChem CID177406127
Molecular FormulaC20H19IO4
Molecular Weight450.27 g/mol
Exact Mass450.03
IUPAC Name(2,6-dimethylphenyl) (E)-5-(1,3-benzodioxol-5-yl)-2-iodopent-4-enoate
SMILESCc1cccc(C)c1OC(=O)C(I)C/C=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C20H19IO4/c1-13-5-3-6-14(2)19(13)25-20(22)16(21)8-4-7-15-9-10-17-18(11-15)24-12-23-17/h3-7,9-11,16H,8,12H2,1-2H3/b7-4+
InChIKeyFZDMJGRHJLVZJA-QPJJXVBHSA-N
XLogP4.84
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.27
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enyl] methyl carbonate
CID 101356088
ethyl 2-acetyloxy-6-[2-(1,3-benzodioxol-5-yl)ethenyl]benzoate
CID 75210614
3-(1,3-benzodioxol-5-yl)prop-2-enyl 3-oxobutanoate
CID 57373270
naphthalen-1-yl (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 19167121
N-[3-(1,3-benzodioxol-5-yl)prop-2-enyl]acetamide
CID 169465574
14-(1,3-benzodioxol-5-yl)tetradec-13-en-2-one
CID 71417054
[2-(2,3-dimethylanilino)-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 4803815
(Z)-4-(1,3-benzodioxol-5-yl)but-3-en-2-one
CID 5385558
(Z)-3-(1,3-benzodioxol-5-yl)-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide
CID 2169632
3-(1,3-benzodioxol-5-yl)-N-ethyl-N-(2-methylphenyl)prop-2-enamide
CID 879645
formaldehyde;5-[(E)-prop-1-enyl]-1,3-benzodioxole
CID 6442051
(Z)-3-(1,3-benzodioxol-5-yl)-N-methoxyprop-2-enamide
CID 94654403

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethylphenyl) (E)-5-(1,3-benzodioxol-5-yl)-2-iodopent-4-enoate?
The IUPAC name of (2,6-dimethylphenyl) (E)-5-(1,3-benzodioxol-5-yl)-2-iodopent-4-enoate (CID 177406127) is (2,6-dimethylphenyl) (E)-5-(1,3-benzodioxol-5-yl)-2-iodopent-4-enoate.
What is the SMILES notation for (2,6-dimethylphenyl) (E)-5-(1,3-benzodioxol-5-yl)-2-iodopent-4-enoate?
The canonical SMILES for (2,6-dimethylphenyl) (E)-5-(1,3-benzodioxol-5-yl)-2-iodopent-4-enoate is Cc1cccc(C)c1OC(=O)C(I)C/C=C/c1ccc2c(c1)OCO2.
What is the InChIKey of (2,6-dimethylphenyl) (E)-5-(1,3-benzodioxol-5-yl)-2-iodopent-4-enoate?
The InChIKey is FZDMJGRHJLVZJA-QPJJXVBHSA-N. The full InChI is InChI=1S/C20H19IO4/c1-13-5-3-6-14(2)19(13)25-20(22)16(21)8-4-7-15-9-10-17-18(11-15)24-12-23-17/h3-7,9-11,16H,8,12H2,1-2H3/b7-4+.
What are the key properties of (2,6-dimethylphenyl) (E)-5-(1,3-benzodioxol-5-yl)-2-iodopent-4-enoate?
(2,6-dimethylphenyl) (E)-5-(1,3-benzodioxol-5-yl)-2-iodopent-4-enoate has a molecular weight of 450.27 g/mol, XLogP of 4.84, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethylphenyl) (E)-5-(1,3-benzodioxol-5-yl)-2-iodopent-4-enoate is sourced from PubChem (CID 177406127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).