methyl 3-cyano-5-cyclopropyl-4-methoxybenzoate;methyl 3-cyano-4-hydroxy-5-iodobenzoate

C22H19IN2O6 — CID 161230734

IUPACmethyl 3-cyano-5-cyclopropyl-4-methoxybenzoate;methyl 3-cyano-4-hydroxy-5-iodobenzoate
SMILESCOC(=O)c1cc(C#N)c(OC)c(C2CC2)c1.COC(=O)c1cc(I)c(O)c(C#N)c1
InChIInChI=1S/C13H13NO3.C9H6INO3/c1-16-12-10(7-14)5-9(13(15)17-2)6-11(12)8-3-4-8;1-14-9(13)5-2-6(4-11)8(12)7(10)3-5/h5-6,8H,3-4H2,1-2H3;2-3,12H,1H3
InChIKeyUYSIDHOWNBNFAL-UHFFFAOYSA-N
MW534.31 g/mol
LogP3.89
Rot. Bonds4

About methyl 3-cyano-5-cyclopropyl-4-methoxybenzoate;methyl 3-cyano-4-hydroxy-5-iodobenzoate

methyl 3-cyano-5-cyclopropyl-4-methoxybenzoate;methyl 3-cyano-4-hydroxy-5-iodobenzoate (PubChem CID 161230734) has the molecular formula C22H19IN2O6 and a molecular weight of 534.31 g/mol. Its IUPAC name is methyl 3-cyano-5-cyclopropyl-4-methoxybenzoate;methyl 3-cyano-4-hydroxy-5-iodobenzoate.

Molecular Properties

Compound Namemethyl 3-cyano-5-cyclopropyl-4-methoxybenzoate;methyl 3-cyano-4-hydroxy-5-iodobenzoate
PubChem CID161230734
Molecular FormulaC22H19IN2O6
Molecular Weight534.31 g/mol
Exact Mass534.03
IUPAC Namemethyl 3-cyano-5-cyclopropyl-4-methoxybenzoate;methyl 3-cyano-4-hydroxy-5-iodobenzoate
SMILESCOC(=O)c1cc(C#N)c(OC)c(C2CC2)c1.COC(=O)c1cc(I)c(O)c(C#N)c1
InChIInChI=1S/C13H13NO3.C9H6INO3/c1-16-12-10(7-14)5-9(13(15)17-2)6-11(12)8-3-4-8;1-14-9(13)5-2-6(4-11)8(12)7(10)3-5/h5-6,8H,3-4H2,1-2H3;2-3,12H,1H3
InChIKeyUYSIDHOWNBNFAL-UHFFFAOYSA-N
XLogP3.89
TPSA129.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.31
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 3-cyano-5-cyclopropyl-4-methoxybenzoate;methyl 3-cyano-4-hydroxy-5-iodobenzoate with MolForge

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Related Compounds

methyl 3,5-dicyano-4-hydroxybenzoate
CID 155291053
methyl 3-cyano-4-hydroxy-5-(trifluoromethoxy)benzoate
CID 134647597
methyl 4-hydroxy-3-iodo-5-methoxybenzoate
CID 53426739
methyl 3-cyclopropyl-5-ethoxy-4-iodobenzoate
CID 90423123
3-tert-butyl-5-cyano-4-methoxybenzoic acid;methyl 3-tert-butyl-5-cyano-4-methoxybenzoate
CID 158537958
5-(2-bromoacetyl)-3-iodo-2-methoxybenzonitrile
CID 171025343
methyl 3-cyano-5-methyl-4-(trifluoromethoxy)benzoate
CID 134647699
methyl 3-formyl-4-hydroxy-5-iodobenzoate
CID 86251227
methyl 4-(3,5-diiodo-4-methoxyphenoxy)-3,5-diiodobenzoate
CID 24782985
methyl 4-cyano-3-ethyl-5-iodobenzoate
CID 131410878
methyl 3,4-dimethoxy-5-pyrrolidin-3-ylbenzoate
CID 117417261
2-aminobenzenethiol;5-(2H-1,3-benzothiazole-3-carbonyl)-3-cyclopropyl-2-methoxybenzonitrile
CID 158403059

Frequently Asked Questions

What is the IUPAC name of methyl 3-cyano-5-cyclopropyl-4-methoxybenzoate;methyl 3-cyano-4-hydroxy-5-iodobenzoate?
The IUPAC name of methyl 3-cyano-5-cyclopropyl-4-methoxybenzoate;methyl 3-cyano-4-hydroxy-5-iodobenzoate (CID 161230734) is methyl 3-cyano-5-cyclopropyl-4-methoxybenzoate;methyl 3-cyano-4-hydroxy-5-iodobenzoate.
What is the SMILES notation for methyl 3-cyano-5-cyclopropyl-4-methoxybenzoate;methyl 3-cyano-4-hydroxy-5-iodobenzoate?
The canonical SMILES for methyl 3-cyano-5-cyclopropyl-4-methoxybenzoate;methyl 3-cyano-4-hydroxy-5-iodobenzoate is COC(=O)c1cc(C#N)c(OC)c(C2CC2)c1.COC(=O)c1cc(I)c(O)c(C#N)c1.
What is the InChIKey of methyl 3-cyano-5-cyclopropyl-4-methoxybenzoate;methyl 3-cyano-4-hydroxy-5-iodobenzoate?
The InChIKey is UYSIDHOWNBNFAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3.C9H6INO3/c1-16-12-10(7-14)5-9(13(15)17-2)6-11(12)8-3-4-8;1-14-9(13)5-2-6(4-11)8(12)7(10)3-5/h5-6,8H,3-4H2,1-2H3;2-3,12H,1H3.
What are the key properties of methyl 3-cyano-5-cyclopropyl-4-methoxybenzoate;methyl 3-cyano-4-hydroxy-5-iodobenzoate?
methyl 3-cyano-5-cyclopropyl-4-methoxybenzoate;methyl 3-cyano-4-hydroxy-5-iodobenzoate has a molecular weight of 534.31 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyano-5-cyclopropyl-4-methoxybenzoate;methyl 3-cyano-4-hydroxy-5-iodobenzoate is sourced from PubChem (CID 161230734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).