dimethyl 5-iodo-4-phenylcyclohexa-2,4-diene-1,1-dicarboxylate

C16H15IO4 — CID 175132782

IUPACdimethyl 5-iodo-4-phenylcyclohexa-2,4-diene-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C=CC(c2ccccc2)=C(I)C1
InChIInChI=1S/C16H15IO4/c1-20-14(18)16(15(19)21-2)9-8-12(13(17)10-16)11-6-4-3-5-7-11/h3-9H,10H2,1-2H3
InChIKeyKYJZHQRATMRLLJ-UHFFFAOYSA-N
MW398.20 g/mol
LogP3.12
Rot. Bonds3

About dimethyl 5-iodo-4-phenylcyclohexa-2,4-diene-1,1-dicarboxylate

dimethyl 5-iodo-4-phenylcyclohexa-2,4-diene-1,1-dicarboxylate (PubChem CID 175132782) has the molecular formula C16H15IO4 and a molecular weight of 398.20 g/mol. Its IUPAC name is dimethyl 5-iodo-4-phenylcyclohexa-2,4-diene-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-iodo-4-phenylcyclohexa-2,4-diene-1,1-dicarboxylate
PubChem CID175132782
Molecular FormulaC16H15IO4
Molecular Weight398.20 g/mol
Exact Mass398.00
IUPAC Namedimethyl 5-iodo-4-phenylcyclohexa-2,4-diene-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C=CC(c2ccccc2)=C(I)C1
InChIInChI=1S/C16H15IO4/c1-20-14(18)16(15(19)21-2)9-8-12(13(17)10-16)11-6-4-3-5-7-11/h3-9H,10H2,1-2H3
InChIKeyKYJZHQRATMRLLJ-UHFFFAOYSA-N
XLogP3.12
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.20
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 5-iodo-4-phenylcyclohexa-2,4-diene-1,1-dicarboxylate?
The IUPAC name of dimethyl 5-iodo-4-phenylcyclohexa-2,4-diene-1,1-dicarboxylate (CID 175132782) is dimethyl 5-iodo-4-phenylcyclohexa-2,4-diene-1,1-dicarboxylate.
What is the SMILES notation for dimethyl 5-iodo-4-phenylcyclohexa-2,4-diene-1,1-dicarboxylate?
The canonical SMILES for dimethyl 5-iodo-4-phenylcyclohexa-2,4-diene-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)C=CC(c2ccccc2)=C(I)C1.
What is the InChIKey of dimethyl 5-iodo-4-phenylcyclohexa-2,4-diene-1,1-dicarboxylate?
The InChIKey is KYJZHQRATMRLLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15IO4/c1-20-14(18)16(15(19)21-2)9-8-12(13(17)10-16)11-6-4-3-5-7-11/h3-9H,10H2,1-2H3.
What are the key properties of dimethyl 5-iodo-4-phenylcyclohexa-2,4-diene-1,1-dicarboxylate?
dimethyl 5-iodo-4-phenylcyclohexa-2,4-diene-1,1-dicarboxylate has a molecular weight of 398.20 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-iodo-4-phenylcyclohexa-2,4-diene-1,1-dicarboxylate is sourced from PubChem (CID 175132782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).