methyl 3-iodo-5-phenylmethoxy-4-(1,2,2-tricyanoethenylamino)benzoate

C20H13IN4O3 — CID 168607815

IUPACmethyl 3-iodo-5-phenylmethoxy-4-(1,2,2-tricyanoethenylamino)benzoate
SMILESCOC(=O)c1cc(I)c(NC(C#N)=C(C#N)C#N)c(OCc2ccccc2)c1
InChIInChI=1S/C20H13IN4O3/c1-27-20(26)14-7-16(21)19(25-17(11-24)15(9-22)10-23)18(8-14)28-12-13-5-3-2-4-6-13/h2-8,25H,12H2,1H3
InChIKeyXXLSONCIEWEUBW-UHFFFAOYSA-N
MW484.25 g/mol
LogP3.89
Rot. Bonds6

About methyl 3-iodo-5-phenylmethoxy-4-(1,2,2-tricyanoethenylamino)benzoate

methyl 3-iodo-5-phenylmethoxy-4-(1,2,2-tricyanoethenylamino)benzoate (PubChem CID 168607815) has the molecular formula C20H13IN4O3 and a molecular weight of 484.25 g/mol. Its IUPAC name is methyl 3-iodo-5-phenylmethoxy-4-(1,2,2-tricyanoethenylamino)benzoate.

Molecular Properties

Compound Namemethyl 3-iodo-5-phenylmethoxy-4-(1,2,2-tricyanoethenylamino)benzoate
PubChem CID168607815
Molecular FormulaC20H13IN4O3
Molecular Weight484.25 g/mol
Exact Mass484.00
IUPAC Namemethyl 3-iodo-5-phenylmethoxy-4-(1,2,2-tricyanoethenylamino)benzoate
SMILESCOC(=O)c1cc(I)c(NC(C#N)=C(C#N)C#N)c(OCc2ccccc2)c1
InChIInChI=1S/C20H13IN4O3/c1-27-20(26)14-7-16(21)19(25-17(11-24)15(9-22)10-23)18(8-14)28-12-13-5-3-2-4-6-13/h2-8,25H,12H2,1H3
InChIKeyXXLSONCIEWEUBW-UHFFFAOYSA-N
XLogP3.89
TPSA118.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.25
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 4-(2,2-dicyanoethenylamino)-3-iodo-5-phenylmethoxybenzoate
CID 168542705
dimethyl (E)-2-(2-iodo-4-methoxycarbonyl-6-phenylmethoxyanilino)but-2-enedioate
CID 168569921
methyl 3-iodo-5-methoxy-4-phenylmethoxybenzoate
CID 91689901
dimethyl 5-phenylmethoxybenzene-1,3-dicarboxylate
CID 7643390
methyl 3-methoxy-4-methyl-5-phenylmethoxybenzoate
CID 11414943
methyl 3-acetyl-4-phenylmethoxybenzoate
CID 22101033
methyl 4-[(2-phenylmethoxyphenyl)carbamoyl]benzoate
CID 17178291
methyl 3,5-bis[(3,4-dimethyl-5-phenylmethoxyphenyl)methoxy]-4-[(3,4,5-trimethylphenyl)methoxy]benzoate
CID 90391979
methyl 3-bromo-4-[(3-chloro-2-hydroxypropyl)amino]-5-phenylmethoxybenzoate
CID 168638405
methyl 3-(hydroxymethyl)-5-phenylmethoxybenzoate
CID 24813623
methyl 3-chloro-5-phenylmethoxybenzoate
CID 70086004
methyl 3-bromo-4-phenylmethoxybenzoate
CID 23111814

Frequently Asked Questions

What is the IUPAC name of methyl 3-iodo-5-phenylmethoxy-4-(1,2,2-tricyanoethenylamino)benzoate?
The IUPAC name of methyl 3-iodo-5-phenylmethoxy-4-(1,2,2-tricyanoethenylamino)benzoate (CID 168607815) is methyl 3-iodo-5-phenylmethoxy-4-(1,2,2-tricyanoethenylamino)benzoate.
What is the SMILES notation for methyl 3-iodo-5-phenylmethoxy-4-(1,2,2-tricyanoethenylamino)benzoate?
The canonical SMILES for methyl 3-iodo-5-phenylmethoxy-4-(1,2,2-tricyanoethenylamino)benzoate is COC(=O)c1cc(I)c(NC(C#N)=C(C#N)C#N)c(OCc2ccccc2)c1.
What is the InChIKey of methyl 3-iodo-5-phenylmethoxy-4-(1,2,2-tricyanoethenylamino)benzoate?
The InChIKey is XXLSONCIEWEUBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13IN4O3/c1-27-20(26)14-7-16(21)19(25-17(11-24)15(9-22)10-23)18(8-14)28-12-13-5-3-2-4-6-13/h2-8,25H,12H2,1H3.
What are the key properties of methyl 3-iodo-5-phenylmethoxy-4-(1,2,2-tricyanoethenylamino)benzoate?
methyl 3-iodo-5-phenylmethoxy-4-(1,2,2-tricyanoethenylamino)benzoate has a molecular weight of 484.25 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-iodo-5-phenylmethoxy-4-(1,2,2-tricyanoethenylamino)benzoate is sourced from PubChem (CID 168607815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).