methyl 4-(2,2-dicyanoethenylamino)-3-iodo-5-phenylmethoxybenzoate

C19H14IN3O3 — CID 168542705

IUPACmethyl 4-(2,2-dicyanoethenylamino)-3-iodo-5-phenylmethoxybenzoate
SMILESCOC(=O)c1cc(I)c(NC=C(C#N)C#N)c(OCc2ccccc2)c1
InChIInChI=1S/C19H14IN3O3/c1-25-19(24)15-7-16(20)18(23-11-14(9-21)10-22)17(8-15)26-12-13-5-3-2-4-6-13/h2-8,11,23H,12H2,1H3
InChIKeyQRAFQNXIPAHEIG-UHFFFAOYSA-N
MW459.24 g/mol
LogP4.00
Rot. Bonds6

About methyl 4-(2,2-dicyanoethenylamino)-3-iodo-5-phenylmethoxybenzoate

methyl 4-(2,2-dicyanoethenylamino)-3-iodo-5-phenylmethoxybenzoate (PubChem CID 168542705) has the molecular formula C19H14IN3O3 and a molecular weight of 459.24 g/mol. Its IUPAC name is methyl 4-(2,2-dicyanoethenylamino)-3-iodo-5-phenylmethoxybenzoate.

Molecular Properties

Compound Namemethyl 4-(2,2-dicyanoethenylamino)-3-iodo-5-phenylmethoxybenzoate
PubChem CID168542705
Molecular FormulaC19H14IN3O3
Molecular Weight459.24 g/mol
Exact Mass459.01
IUPAC Namemethyl 4-(2,2-dicyanoethenylamino)-3-iodo-5-phenylmethoxybenzoate
SMILESCOC(=O)c1cc(I)c(NC=C(C#N)C#N)c(OCc2ccccc2)c1
InChIInChI=1S/C19H14IN3O3/c1-25-19(24)15-7-16(20)18(23-11-14(9-21)10-22)17(8-15)26-12-13-5-3-2-4-6-13/h2-8,11,23H,12H2,1H3
InChIKeyQRAFQNXIPAHEIG-UHFFFAOYSA-N
XLogP4.00
TPSA95.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.24
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-iodo-5-phenylmethoxy-4-(1,2,2-tricyanoethenylamino)benzoate
CID 168607815
dimethyl (E)-2-(2-iodo-4-methoxycarbonyl-6-phenylmethoxyanilino)but-2-enedioate
CID 168569921
methyl 3-iodo-5-methoxy-4-phenylmethoxybenzoate
CID 91689901
methyl 3-bromo-4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-phenylmethoxybenzoate
CID 169344382
dimethyl 5-phenylmethoxybenzene-1,3-dicarboxylate
CID 7643390
methyl 3-methoxy-4-methyl-5-phenylmethoxybenzoate
CID 11414943
methyl 3-bromo-4-[(3-chloro-2-hydroxypropyl)amino]-5-phenylmethoxybenzoate
CID 168638405
methyl 5-phenylmethoxypyridine-3-carboxylate
CID 57421820
methyl 6-fluoro-5-phenylmethoxypyridine-3-carboxylate
CID 164892253
methyl 3-(2,2-dicyanoethenylamino)-4-hydroxy-5-methoxybenzoate
CID 168543713
methyl 3-acetyl-4-phenylmethoxybenzoate
CID 22101033
methyl 4-[2-(3-cyano-4-phenylmethoxyanilino)ethylamino]benzoate
CID 153234423

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,2-dicyanoethenylamino)-3-iodo-5-phenylmethoxybenzoate?
The IUPAC name of methyl 4-(2,2-dicyanoethenylamino)-3-iodo-5-phenylmethoxybenzoate (CID 168542705) is methyl 4-(2,2-dicyanoethenylamino)-3-iodo-5-phenylmethoxybenzoate.
What is the SMILES notation for methyl 4-(2,2-dicyanoethenylamino)-3-iodo-5-phenylmethoxybenzoate?
The canonical SMILES for methyl 4-(2,2-dicyanoethenylamino)-3-iodo-5-phenylmethoxybenzoate is COC(=O)c1cc(I)c(NC=C(C#N)C#N)c(OCc2ccccc2)c1.
What is the InChIKey of methyl 4-(2,2-dicyanoethenylamino)-3-iodo-5-phenylmethoxybenzoate?
The InChIKey is QRAFQNXIPAHEIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14IN3O3/c1-25-19(24)15-7-16(20)18(23-11-14(9-21)10-22)17(8-15)26-12-13-5-3-2-4-6-13/h2-8,11,23H,12H2,1H3.
What are the key properties of methyl 4-(2,2-dicyanoethenylamino)-3-iodo-5-phenylmethoxybenzoate?
methyl 4-(2,2-dicyanoethenylamino)-3-iodo-5-phenylmethoxybenzoate has a molecular weight of 459.24 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,2-dicyanoethenylamino)-3-iodo-5-phenylmethoxybenzoate is sourced from PubChem (CID 168542705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).