[5-[[(Z)-2-amino-1,2-dicyanoethenyl]amino]-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate

C30H24N4O7 — CID 134847438

IUPAC[5-[[(Z)-2-amino-1,2-dicyanoethenyl]amino]-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
SMILESN#C/C(N)=C(\C#N)NC1OC(COC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1
InChIInChI=1S/C30H24N4O7/c31-16-22(33)23(17-32)34-27-26(41-30(37)21-14-8-3-9-15-21)25(40-29(36)20-12-6-2-7-13-20)24(39-27)18-38-28(35)19-10-4-1-5-11-19/h1-15,24-27,34H,18,33H2/b23-22-
InChIKeyZXYGBMMEQDKIMF-FCQUAONHSA-N
MW552.54 g/mol
LogP2.83
Rot. Bonds9

About [5-[[(Z)-2-amino-1,2-dicyanoethenyl]amino]-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate

[5-[[(Z)-2-amino-1,2-dicyanoethenyl]amino]-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate (PubChem CID 134847438) has the molecular formula C30H24N4O7 and a molecular weight of 552.54 g/mol. Its IUPAC name is [5-[[(Z)-2-amino-1,2-dicyanoethenyl]amino]-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[5-[[(Z)-2-amino-1,2-dicyanoethenyl]amino]-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
PubChem CID134847438
Molecular FormulaC30H24N4O7
Molecular Weight552.54 g/mol
Exact Mass552.16
IUPAC Name[5-[[(Z)-2-amino-1,2-dicyanoethenyl]amino]-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
SMILESN#C/C(N)=C(\C#N)NC1OC(COC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1
InChIInChI=1S/C30H24N4O7/c31-16-22(33)23(17-32)34-27-26(41-30(37)21-14-8-3-9-15-21)25(40-29(36)20-12-6-2-7-13-20)24(39-27)18-38-28(35)19-10-4-1-5-11-19/h1-15,24-27,34H,18,33H2/b23-22-
InChIKeyZXYGBMMEQDKIMF-FCQUAONHSA-N
XLogP2.83
TPSA173.76 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.54
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,4S,5R,6R)-6-benzamido-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate
CID 10349761
[(2R,3R,4S,5S,6R)-6-acetamido-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate
CID 102290990
[(2R,3S,4S,5S)-3,4-dibenzoyloxy-5-cyanooxolan-2-yl]methyl benzoate
CID 124556174
[(2R,3S,5S)-3,4-dibenzoyloxy-5-cyanooxolan-2-yl]methyl benzoate
CID 154776282
[(2S,3S,4S,5S)-3,4-dibenzoyloxy-5-hydroxyoxolan-2-yl]methyl benzoate
CID 69423691
[(2S,3R,4R,5R)-3,4,5-tribenzoyloxyoxolan-2-yl]methyl benzoate
CID 124525731
(3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolane-2-carboxylic acid
CID 69165848
(3,4,5-tribenzoyloxyoxolan-2-yl)methyl benzoate
CID 11979358
[(2R,3R,4S)-3,4-dibenzoyloxy-5-hydroxyoxolan-2-yl]methyl benzoate
CID 54395944
[(2R,5R)-5-amino-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 135073207
[(2R,3R,4R,5S)-3,4-dibenzoyloxy-5-hydroxyoxolan-2-yl]methyl benzoate
CID 69423692
[(2R,3S,5R)-3,4-dibenzoyloxy-5-carbamothioyloxolan-2-yl]methyl benzoate
CID 169448687

Frequently Asked Questions

What is the IUPAC name of [5-[[(Z)-2-amino-1,2-dicyanoethenyl]amino]-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate?
The IUPAC name of [5-[[(Z)-2-amino-1,2-dicyanoethenyl]amino]-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate (CID 134847438) is [5-[[(Z)-2-amino-1,2-dicyanoethenyl]amino]-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate.
What is the SMILES notation for [5-[[(Z)-2-amino-1,2-dicyanoethenyl]amino]-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate?
The canonical SMILES for [5-[[(Z)-2-amino-1,2-dicyanoethenyl]amino]-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate is N#C/C(N)=C(\C#N)NC1OC(COC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1.
What is the InChIKey of [5-[[(Z)-2-amino-1,2-dicyanoethenyl]amino]-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate?
The InChIKey is ZXYGBMMEQDKIMF-FCQUAONHSA-N. The full InChI is InChI=1S/C30H24N4O7/c31-16-22(33)23(17-32)34-27-26(41-30(37)21-14-8-3-9-15-21)25(40-29(36)20-12-6-2-7-13-20)24(39-27)18-38-28(35)19-10-4-1-5-11-19/h1-15,24-27,34H,18,33H2/b23-22-.
What are the key properties of [5-[[(Z)-2-amino-1,2-dicyanoethenyl]amino]-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate?
[5-[[(Z)-2-amino-1,2-dicyanoethenyl]amino]-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate has a molecular weight of 552.54 g/mol, XLogP of 2.83, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[(Z)-2-amino-1,2-dicyanoethenyl]amino]-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate is sourced from PubChem (CID 134847438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).