methyl 4-(2-iodo-3-pyridinyl)-2-methyl-2H-chromene-6-carboxylate

C17H14INO3 — CID 88911398

IUPACmethyl 4-(2-iodo-3-pyridinyl)-2-methyl-2H-chromene-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C(c1cccnc1I)=CC(C)O2
InChIInChI=1S/C17H14INO3/c1-10-8-13(12-4-3-7-19-16(12)18)14-9-11(17(20)21-2)5-6-15(14)22-10/h3-10H,1-2H3
InChIKeyZXUNZAJGZOONDV-UHFFFAOYSA-N
MW407.21 g/mol
LogP3.69
Rot. Bonds2

About methyl 4-(2-iodo-3-pyridinyl)-2-methyl-2H-chromene-6-carboxylate

methyl 4-(2-iodo-3-pyridinyl)-2-methyl-2H-chromene-6-carboxylate (PubChem CID 88911398) has the molecular formula C17H14INO3 and a molecular weight of 407.21 g/mol. Its IUPAC name is methyl 4-(2-iodo-3-pyridinyl)-2-methyl-2H-chromene-6-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-iodo-3-pyridinyl)-2-methyl-2H-chromene-6-carboxylate
PubChem CID88911398
Molecular FormulaC17H14INO3
Molecular Weight407.21 g/mol
Exact Mass407.00
IUPAC Namemethyl 4-(2-iodo-3-pyridinyl)-2-methyl-2H-chromene-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C(c1cccnc1I)=CC(C)O2
InChIInChI=1S/C17H14INO3/c1-10-8-13(12-4-3-7-19-16(12)18)14-9-11(17(20)21-2)5-6-15(14)22-10/h3-10H,1-2H3
InChIKeyZXUNZAJGZOONDV-UHFFFAOYSA-N
XLogP3.69
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.21
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(2,6-dichlorophenyl)-2-methyl-2H-chromene-6-carboxylate
CID 58407399
methyl 4-(2-fluoro-6-methylphenyl)-2-methyl-2H-chromene-6-carboxylate
CID 58406932
methyl 4-(4,6-difluorocyclohexa-1,3-dien-1-yl)-2-methyl-2H-chromene-6-carboxylate
CID 163448560
methyl 2-methyl-4-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]-2H-chromene-6-carboxylate
CID 143762527
methyl 2-(2-bromo-3-pyridinyl)-2,3-dihydro-1-benzofuran-5-carboxylate
CID 11359551
methyl 4-(2-methoxy-3-pyridinyl)-3-methylbenzoate
CID 67528907
methyl 2-methyl-3,3-dioxo-1,3lambda6-benzoxathiole-5-carboxylate
CID 19354750
methyl 4-hydroxy-3,5-dipyridin-2-ylbenzoate
CID 135496844
methyl 3-iodo-4-(2-iodo-4-methoxycarbonylphenyl)benzoate
CID 11375867
methyl 4-methoxy-3-pyridin-2-ylbenzoate
CID 70840507
methyl (9E)-9-(2-methoxycarbonylfluoren-9-ylidene)fluorene-2-carboxylate
CID 14593436
4-(3,4-difluorophenyl)-2-methyl-2H-chromene-6-carboxylic acid
CID 58406680

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-iodo-3-pyridinyl)-2-methyl-2H-chromene-6-carboxylate?
The IUPAC name of methyl 4-(2-iodo-3-pyridinyl)-2-methyl-2H-chromene-6-carboxylate (CID 88911398) is methyl 4-(2-iodo-3-pyridinyl)-2-methyl-2H-chromene-6-carboxylate.
What is the SMILES notation for methyl 4-(2-iodo-3-pyridinyl)-2-methyl-2H-chromene-6-carboxylate?
The canonical SMILES for methyl 4-(2-iodo-3-pyridinyl)-2-methyl-2H-chromene-6-carboxylate is COC(=O)c1ccc2c(c1)C(c1cccnc1I)=CC(C)O2.
What is the InChIKey of methyl 4-(2-iodo-3-pyridinyl)-2-methyl-2H-chromene-6-carboxylate?
The InChIKey is ZXUNZAJGZOONDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14INO3/c1-10-8-13(12-4-3-7-19-16(12)18)14-9-11(17(20)21-2)5-6-15(14)22-10/h3-10H,1-2H3.
What are the key properties of methyl 4-(2-iodo-3-pyridinyl)-2-methyl-2H-chromene-6-carboxylate?
methyl 4-(2-iodo-3-pyridinyl)-2-methyl-2H-chromene-6-carboxylate has a molecular weight of 407.21 g/mol, XLogP of 3.69, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-iodo-3-pyridinyl)-2-methyl-2H-chromene-6-carboxylate is sourced from PubChem (CID 88911398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).