dimethyl 2-[4-(1-cyano-2-oxo-2-phenylmethoxyethylidene)cyclohexa-2,5-dien-1-ylidene]propanedioate

C21H17NO6 — CID 102242689

IUPACdimethyl 2-[4-(1-cyano-2-oxo-2-phenylmethoxyethylidene)cyclohexa-2,5-dien-1-ylidene]propanedioate
SMILESCOC(=O)C(C(=O)OC)=c1ccc(=C(C#N)C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C21H17NO6/c1-26-20(24)18(21(25)27-2)16-10-8-15(9-11-16)17(12-22)19(23)28-13-14-6-4-3-5-7-14/h3-11H,13H2,1-2H3
InChIKeyKRXONYMSFOMBAL-UHFFFAOYSA-N
MW379.37 g/mol
LogP0.60
Rot. Bonds5

About dimethyl 2-[4-(1-cyano-2-oxo-2-phenylmethoxyethylidene)cyclohexa-2,5-dien-1-ylidene]propanedioate

dimethyl 2-[4-(1-cyano-2-oxo-2-phenylmethoxyethylidene)cyclohexa-2,5-dien-1-ylidene]propanedioate (PubChem CID 102242689) has the molecular formula C21H17NO6 and a molecular weight of 379.37 g/mol. Its IUPAC name is dimethyl 2-[4-(1-cyano-2-oxo-2-phenylmethoxyethylidene)cyclohexa-2,5-dien-1-ylidene]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[4-(1-cyano-2-oxo-2-phenylmethoxyethylidene)cyclohexa-2,5-dien-1-ylidene]propanedioate
PubChem CID102242689
Molecular FormulaC21H17NO6
Molecular Weight379.37 g/mol
Exact Mass379.11
IUPAC Namedimethyl 2-[4-(1-cyano-2-oxo-2-phenylmethoxyethylidene)cyclohexa-2,5-dien-1-ylidene]propanedioate
SMILESCOC(=O)C(C(=O)OC)=c1ccc(=C(C#N)C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C21H17NO6/c1-26-20(24)18(21(25)27-2)16-10-8-15(9-11-16)17(12-22)19(23)28-13-14-6-4-3-5-7-14/h3-11H,13H2,1-2H3
InChIKeyKRXONYMSFOMBAL-UHFFFAOYSA-N
XLogP0.60
TPSA102.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.37
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-[4-[1,3-dioxo-1,3-bis(phenylmethoxy)propan-2-ylidene]cyclohexa-2,5-dien-1-ylidene]propanedioate
CID 101114631
benzyl 2-cyano-3-methylbut-2-enoate
CID 58322046
3-O-benzyl 1-O-methyl (2Z)-2-benzylidenepropanedioate
CID 14168531
methyl 5,5-dimethyl-2-(phenylmethoxycarbonylamino)hex-2-enoate
CID 69433708
benzyl N-(methoxycarbonylamino)carbamate
CID 71669783
3-O-benzyl 1-O-ethyl 2-methylidenepropanedioate
CID 118947180
2-[(2-oxo-2-phenylmethoxyacetyl)amino]acetic acid
CID 22928363
benzyl 2-trimethylsilylprop-2-enoate
CID 14946722
CID 118384306
CID 118384306
dimethyl (Z)-2-phenylmethoxybut-2-enedioate
CID 10988690
Methyl cyano(dibenzyl-lambda~4~-selanylidene)acetate
CID 71444569
1-O-methyl 2-O-(1-oxo-1-phenylmethoxypropan-2-yl) oxalate
CID 172654611

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[4-(1-cyano-2-oxo-2-phenylmethoxyethylidene)cyclohexa-2,5-dien-1-ylidene]propanedioate?
The IUPAC name of dimethyl 2-[4-(1-cyano-2-oxo-2-phenylmethoxyethylidene)cyclohexa-2,5-dien-1-ylidene]propanedioate (CID 102242689) is dimethyl 2-[4-(1-cyano-2-oxo-2-phenylmethoxyethylidene)cyclohexa-2,5-dien-1-ylidene]propanedioate.
What is the SMILES notation for dimethyl 2-[4-(1-cyano-2-oxo-2-phenylmethoxyethylidene)cyclohexa-2,5-dien-1-ylidene]propanedioate?
The canonical SMILES for dimethyl 2-[4-(1-cyano-2-oxo-2-phenylmethoxyethylidene)cyclohexa-2,5-dien-1-ylidene]propanedioate is COC(=O)C(C(=O)OC)=c1ccc(=C(C#N)C(=O)OCc2ccccc2)cc1.
What is the InChIKey of dimethyl 2-[4-(1-cyano-2-oxo-2-phenylmethoxyethylidene)cyclohexa-2,5-dien-1-ylidene]propanedioate?
The InChIKey is KRXONYMSFOMBAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO6/c1-26-20(24)18(21(25)27-2)16-10-8-15(9-11-16)17(12-22)19(23)28-13-14-6-4-3-5-7-14/h3-11H,13H2,1-2H3.
What are the key properties of dimethyl 2-[4-(1-cyano-2-oxo-2-phenylmethoxyethylidene)cyclohexa-2,5-dien-1-ylidene]propanedioate?
dimethyl 2-[4-(1-cyano-2-oxo-2-phenylmethoxyethylidene)cyclohexa-2,5-dien-1-ylidene]propanedioate has a molecular weight of 379.37 g/mol, XLogP of 0.60, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[4-(1-cyano-2-oxo-2-phenylmethoxyethylidene)cyclohexa-2,5-dien-1-ylidene]propanedioate is sourced from PubChem (CID 102242689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).