[[1-[4-[N-[4-[N-acetyloxy-C-(N-acetyloxy-C-methylcarbonimidoyl)carbonimidoyl]phenyl]-4-(2-methylbenzoyl)anilino]phenyl]-1-acetyloxyiminopropan-2-ylidene]amino] acetate

C40H37N5O9 — CID 76742406

IUPAC[[1-[4-[N-[4-[N-acetyloxy-C-(N-acetyloxy-C-methylcarbonimidoyl)carbonimidoyl]phenyl]-4-(2-methylbenzoyl)anilino]phenyl]-1-acetyloxyiminopropan-2-ylidene]amino] acetate
SMILESCC(=O)ON=C(C)C(=NOC(C)=O)c1ccc(N(c2ccc(C(=O)c3ccccc3C)cc2)c2ccc(C(=NOC(C)=O)C(C)=NOC(C)=O)cc2)cc1
InChIInChI=1S/C40H37N5O9/c1-24-10-8-9-11-37(24)40(50)33-16-22-36(23-17-33)45(34-18-12-31(13-19-34)38(43-53-29(6)48)25(2)41-51-27(4)46)35-20-14-32(15-21-35)39(44-54-30(7)49)26(3)42-52-28(5)47/h8-23H,1-7H3
InChIKeyXSWJFQISDXOXMG-UHFFFAOYSA-N
MW731.76 g/mol
LogP7.11
Rot. Bonds13

About [[1-[4-[N-[4-[N-acetyloxy-C-(N-acetyloxy-C-methylcarbonimidoyl)carbonimidoyl]phenyl]-4-(2-methylbenzoyl)anilino]phenyl]-1-acetyloxyiminopropan-2-ylidene]amino] acetate

[[1-[4-[N-[4-[N-acetyloxy-C-(N-acetyloxy-C-methylcarbonimidoyl)carbonimidoyl]phenyl]-4-(2-methylbenzoyl)anilino]phenyl]-1-acetyloxyiminopropan-2-ylidene]amino] acetate (PubChem CID 76742406) has the molecular formula C40H37N5O9 and a molecular weight of 731.76 g/mol. Its IUPAC name is [[1-[4-[N-[4-[N-acetyloxy-C-(N-acetyloxy-C-methylcarbonimidoyl)carbonimidoyl]phenyl]-4-(2-methylbenzoyl)anilino]phenyl]-1-acetyloxyiminopropan-2-ylidene]amino] acetate.

Molecular Properties

Compound Name[[1-[4-[N-[4-[N-acetyloxy-C-(N-acetyloxy-C-methylcarbonimidoyl)carbonimidoyl]phenyl]-4-(2-methylbenzoyl)anilino]phenyl]-1-acetyloxyiminopropan-2-ylidene]amino] acetate
PubChem CID76742406
Molecular FormulaC40H37N5O9
Molecular Weight731.76 g/mol
Exact Mass731.26
IUPAC Name[[1-[4-[N-[4-[N-acetyloxy-C-(N-acetyloxy-C-methylcarbonimidoyl)carbonimidoyl]phenyl]-4-(2-methylbenzoyl)anilino]phenyl]-1-acetyloxyiminopropan-2-ylidene]amino] acetate
SMILESCC(=O)ON=C(C)C(=NOC(C)=O)c1ccc(N(c2ccc(C(=O)c3ccccc3C)cc2)c2ccc(C(=NOC(C)=O)C(C)=NOC(C)=O)cc2)cc1
InChIInChI=1S/C40H37N5O9/c1-24-10-8-9-11-37(24)40(50)33-16-22-36(23-17-33)45(34-18-12-31(13-19-34)38(43-53-29(6)48)25(2)41-51-27(4)46)35-20-14-32(15-21-35)39(44-54-30(7)49)26(3)42-52-28(5)47/h8-23H,1-7H3
InChIKeyXSWJFQISDXOXMG-UHFFFAOYSA-N
XLogP7.11
TPSA174.95 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500731.76
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [[1-[4-[N-[4-[N-acetyloxy-C-(N-acetyloxy-C-methylcarbonimidoyl)carbonimidoyl]phenyl]-4-(2-methylbenzoyl)anilino]phenyl]-1-acetyloxyiminopropan-2-ylidene]amino] acetate with MolForge

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Related Compounds

[[2-[4-[4-(2-methylbenzoyl)phenyl]sulfanylphenyl]-1-(2-methylphenyl)-2-oxoethylidene]amino] acetate
CID 174977486
[(E)-[1-[4-(N-[4-(2-methylbenzoyl)phenyl]anilino)phenyl]-4-(4-methylphenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate
CID 89027894
[(Z)-1-(2-methylphenyl)ethylideneamino] acetate
CID 118122967
[1-[4-[4-(N-acetyloxy-C-methylcarbonimidoyl)-N-[4-(4-bromobenzoyl)phenyl]anilino]phenyl]ethylideneamino] acetate
CID 76742398
(2-methylphenyl)-(4-methylphenyl)methanone
CID 6613295
ethane;[(E)-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]ethylideneamino] acetate
CID 144561442
[(Z)-[[4-(N-ethyl-4-nitroanilino)phenyl]-(2-methylphenyl)methylidene]amino] acetate
CID 162451784
[(E)-1-[7-(2-methylbenzoyl)-9,9-dipropylfluoren-2-yl]ethylideneamino] acetate
CID 118371864
[(E)-1-[4-(ethylamino)-3-[3-(2-methylbenzoyl)phenyl]phenyl]ethylideneamino] acetate
CID 118601522
[1-[4-[4-[(E)-N-acetyloxy-C-methylcarbonimidoyl]-N-[4-(4-carbazol-9-ylbenzoyl)phenyl]anilino]phenyl]ethylideneamino] acetate
CID 58289415
[(E)-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]hex-4-ynylideneamino] acetate
CID 58122004
[(Z)-[1-(2-methylphenyl)-2-[4-[4-(4-morpholin-4-ylbenzoyl)phenyl]sulfanylphenyl]-2-oxoethylidene]amino] acetate
CID 118360112

Frequently Asked Questions

What is the IUPAC name of [[1-[4-[N-[4-[N-acetyloxy-C-(N-acetyloxy-C-methylcarbonimidoyl)carbonimidoyl]phenyl]-4-(2-methylbenzoyl)anilino]phenyl]-1-acetyloxyiminopropan-2-ylidene]amino] acetate?
The IUPAC name of [[1-[4-[N-[4-[N-acetyloxy-C-(N-acetyloxy-C-methylcarbonimidoyl)carbonimidoyl]phenyl]-4-(2-methylbenzoyl)anilino]phenyl]-1-acetyloxyiminopropan-2-ylidene]amino] acetate (CID 76742406) is [[1-[4-[N-[4-[N-acetyloxy-C-(N-acetyloxy-C-methylcarbonimidoyl)carbonimidoyl]phenyl]-4-(2-methylbenzoyl)anilino]phenyl]-1-acetyloxyiminopropan-2-ylidene]amino] acetate.
What is the SMILES notation for [[1-[4-[N-[4-[N-acetyloxy-C-(N-acetyloxy-C-methylcarbonimidoyl)carbonimidoyl]phenyl]-4-(2-methylbenzoyl)anilino]phenyl]-1-acetyloxyiminopropan-2-ylidene]amino] acetate?
The canonical SMILES for [[1-[4-[N-[4-[N-acetyloxy-C-(N-acetyloxy-C-methylcarbonimidoyl)carbonimidoyl]phenyl]-4-(2-methylbenzoyl)anilino]phenyl]-1-acetyloxyiminopropan-2-ylidene]amino] acetate is CC(=O)ON=C(C)C(=NOC(C)=O)c1ccc(N(c2ccc(C(=O)c3ccccc3C)cc2)c2ccc(C(=NOC(C)=O)C(C)=NOC(C)=O)cc2)cc1.
What is the InChIKey of [[1-[4-[N-[4-[N-acetyloxy-C-(N-acetyloxy-C-methylcarbonimidoyl)carbonimidoyl]phenyl]-4-(2-methylbenzoyl)anilino]phenyl]-1-acetyloxyiminopropan-2-ylidene]amino] acetate?
The InChIKey is XSWJFQISDXOXMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H37N5O9/c1-24-10-8-9-11-37(24)40(50)33-16-22-36(23-17-33)45(34-18-12-31(13-19-34)38(43-53-29(6)48)25(2)41-51-27(4)46)35-20-14-32(15-21-35)39(44-54-30(7)49)26(3)42-52-28(5)47/h8-23H,1-7H3.
What are the key properties of [[1-[4-[N-[4-[N-acetyloxy-C-(N-acetyloxy-C-methylcarbonimidoyl)carbonimidoyl]phenyl]-4-(2-methylbenzoyl)anilino]phenyl]-1-acetyloxyiminopropan-2-ylidene]amino] acetate?
[[1-[4-[N-[4-[N-acetyloxy-C-(N-acetyloxy-C-methylcarbonimidoyl)carbonimidoyl]phenyl]-4-(2-methylbenzoyl)anilino]phenyl]-1-acetyloxyiminopropan-2-ylidene]amino] acetate has a molecular weight of 731.76 g/mol, XLogP of 7.11, 13 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-[4-[N-[4-[N-acetyloxy-C-(N-acetyloxy-C-methylcarbonimidoyl)carbonimidoyl]phenyl]-4-(2-methylbenzoyl)anilino]phenyl]-1-acetyloxyiminopropan-2-ylidene]amino] acetate is sourced from PubChem (CID 76742406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).