methyl 3-(2-iodophenyl)-9-methoxy-8-propan-2-yloxy-6H-benzo[c]chromene-2-carboxylate

C25H23IO5 — CID 141482718

IUPACmethyl 3-(2-iodophenyl)-9-methoxy-8-propan-2-yloxy-6H-benzo[c]chromene-2-carboxylate
SMILESCOC(=O)c1cc2c(cc1-c1ccccc1I)OCc1cc(OC(C)C)c(OC)cc1-2
InChIInChI=1S/C25H23IO5/c1-14(2)31-24-9-15-13-30-22-12-18(16-7-5-6-8-21(16)26)20(25(27)29-4)10-19(22)17(15)11-23(24)28-3/h5-12,14H,13H2,1-4H3
InChIKeyKFLKRRHWTBHKQX-UHFFFAOYSA-N
MW530.36 g/mol
LogP6.10
Rot. Bonds5

About methyl 3-(2-iodophenyl)-9-methoxy-8-propan-2-yloxy-6H-benzo[c]chromene-2-carboxylate

methyl 3-(2-iodophenyl)-9-methoxy-8-propan-2-yloxy-6H-benzo[c]chromene-2-carboxylate (PubChem CID 141482718) has the molecular formula C25H23IO5 and a molecular weight of 530.36 g/mol. Its IUPAC name is methyl 3-(2-iodophenyl)-9-methoxy-8-propan-2-yloxy-6H-benzo[c]chromene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2-iodophenyl)-9-methoxy-8-propan-2-yloxy-6H-benzo[c]chromene-2-carboxylate
PubChem CID141482718
Molecular FormulaC25H23IO5
Molecular Weight530.36 g/mol
Exact Mass530.06
IUPAC Namemethyl 3-(2-iodophenyl)-9-methoxy-8-propan-2-yloxy-6H-benzo[c]chromene-2-carboxylate
SMILESCOC(=O)c1cc2c(cc1-c1ccccc1I)OCc1cc(OC(C)C)c(OC)cc1-2
InChIInChI=1S/C25H23IO5/c1-14(2)31-24-9-15-13-30-22-12-18(16-7-5-6-8-21(16)26)20(25(27)29-4)10-19(22)17(15)11-23(24)28-3/h5-12,14H,13H2,1-4H3
InChIKeyKFLKRRHWTBHKQX-UHFFFAOYSA-N
XLogP6.10
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.36
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-iodophenyl)-9-methoxy-8-propan-2-yloxy-6H-benzo[c]chromene-2-carboxylate?
The IUPAC name of methyl 3-(2-iodophenyl)-9-methoxy-8-propan-2-yloxy-6H-benzo[c]chromene-2-carboxylate (CID 141482718) is methyl 3-(2-iodophenyl)-9-methoxy-8-propan-2-yloxy-6H-benzo[c]chromene-2-carboxylate.
What is the SMILES notation for methyl 3-(2-iodophenyl)-9-methoxy-8-propan-2-yloxy-6H-benzo[c]chromene-2-carboxylate?
The canonical SMILES for methyl 3-(2-iodophenyl)-9-methoxy-8-propan-2-yloxy-6H-benzo[c]chromene-2-carboxylate is COC(=O)c1cc2c(cc1-c1ccccc1I)OCc1cc(OC(C)C)c(OC)cc1-2.
What is the InChIKey of methyl 3-(2-iodophenyl)-9-methoxy-8-propan-2-yloxy-6H-benzo[c]chromene-2-carboxylate?
The InChIKey is KFLKRRHWTBHKQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23IO5/c1-14(2)31-24-9-15-13-30-22-12-18(16-7-5-6-8-21(16)26)20(25(27)29-4)10-19(22)17(15)11-23(24)28-3/h5-12,14H,13H2,1-4H3.
What are the key properties of methyl 3-(2-iodophenyl)-9-methoxy-8-propan-2-yloxy-6H-benzo[c]chromene-2-carboxylate?
methyl 3-(2-iodophenyl)-9-methoxy-8-propan-2-yloxy-6H-benzo[c]chromene-2-carboxylate has a molecular weight of 530.36 g/mol, XLogP of 6.10, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-iodophenyl)-9-methoxy-8-propan-2-yloxy-6H-benzo[c]chromene-2-carboxylate is sourced from PubChem (CID 141482718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).