[1-[4-[4-(N-acetyloxy-C-methylcarbonimidoyl)-N-[4-(4-bromobenzoyl)phenyl]anilino]phenyl]ethylideneamino] acetate

C33H28BrN3O5 — CID 76742398

IUPAC[1-[4-[4-(N-acetyloxy-C-methylcarbonimidoyl)-N-[4-(4-bromobenzoyl)phenyl]anilino]phenyl]ethylideneamino] acetate
SMILESCC(=O)ON=C(C)c1ccc(N(c2ccc(C(=O)c3ccc(Br)cc3)cc2)c2ccc(C(C)=NOC(C)=O)cc2)cc1
InChIInChI=1S/C33H28BrN3O5/c1-21(35-41-23(3)38)25-7-15-30(16-8-25)37(31-17-9-26(10-18-31)22(2)36-42-24(4)39)32-19-11-28(12-20-32)33(40)27-5-13-29(34)14-6-27/h5-20H,1-4H3
InChIKeyWGILVDWWXQCIQT-UHFFFAOYSA-N
MW626.51 g/mol
LogP7.72
Rot. Bonds9

About [1-[4-[4-(N-acetyloxy-C-methylcarbonimidoyl)-N-[4-(4-bromobenzoyl)phenyl]anilino]phenyl]ethylideneamino] acetate

[1-[4-[4-(N-acetyloxy-C-methylcarbonimidoyl)-N-[4-(4-bromobenzoyl)phenyl]anilino]phenyl]ethylideneamino] acetate (PubChem CID 76742398) has the molecular formula C33H28BrN3O5 and a molecular weight of 626.51 g/mol. Its IUPAC name is [1-[4-[4-(N-acetyloxy-C-methylcarbonimidoyl)-N-[4-(4-bromobenzoyl)phenyl]anilino]phenyl]ethylideneamino] acetate.

Molecular Properties

Compound Name[1-[4-[4-(N-acetyloxy-C-methylcarbonimidoyl)-N-[4-(4-bromobenzoyl)phenyl]anilino]phenyl]ethylideneamino] acetate
PubChem CID76742398
Molecular FormulaC33H28BrN3O5
Molecular Weight626.51 g/mol
Exact Mass625.12
IUPAC Name[1-[4-[4-(N-acetyloxy-C-methylcarbonimidoyl)-N-[4-(4-bromobenzoyl)phenyl]anilino]phenyl]ethylideneamino] acetate
SMILESCC(=O)ON=C(C)c1ccc(N(c2ccc(C(=O)c3ccc(Br)cc3)cc2)c2ccc(C(C)=NOC(C)=O)cc2)cc1
InChIInChI=1S/C33H28BrN3O5/c1-21(35-41-23(3)38)25-7-15-30(16-8-25)37(31-17-9-26(10-18-31)22(2)36-42-24(4)39)32-19-11-28(12-20-32)33(40)27-5-13-29(34)14-6-27/h5-20H,1-4H3
InChIKeyWGILVDWWXQCIQT-UHFFFAOYSA-N
XLogP7.72
TPSA97.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.51
LogP ≤ 57.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[1-[4-[4-[(E)-N-acetyloxy-C-methylcarbonimidoyl]-N-[4-(4-carbazol-9-ylbenzoyl)phenyl]anilino]phenyl]ethylideneamino] acetate
CID 58289415
[1-[4-[4-[(E)-N-acetyloxy-C-methylcarbonimidoyl]-N-[4-[4-(4-nitrophenyl)sulfanylbenzoyl]phenyl]anilino]phenyl]ethylideneamino] acetate
CID 58289416
[(E)-1-[4-[N-[4-(4-methylbenzoyl)phenyl]-4-(4-methyl-5-oxo-4H-1,2-oxazol-3-yl)anilino]phenyl]ethylideneamino] acetate
CID 88587397
[(E)-1-phenylethylideneamino] acetate
CID 5392489
[1-[4-[4-[(E)-N-ethoxycarbonyloxy-C-methylcarbonimidoyl]-N-[4-(3-methylbenzoyl)phenyl]anilino]phenyl]ethylideneamino] ethyl carbonate
CID 58289422
(1-pyridin-4-ylethylideneamino) acetate
CID 585758
[(Z)-1-[4-[4-[1-(acetyloxy-λ3-iodanylidene)ethyl]-N-[4-[1-(acetyloxy-λ3-iodanylidene)ethyl]-3-hydroxyphenyl]anilino]phenyl]ethylideneamino] acetate
CID 172922549
[[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
1-(4-bromophenyl)-N-[[1-(4-bromophenyl)ethylideneamino]oxymethoxy]ethanimine
CID 2826848
(propan-2-ylideneamino) 4-bromobenzoate
CID 708182
[(E)-1-(3,4-dichlorophenyl)ethylideneamino] acetate
CID 138968191
(4-bromophenyl)-(4-methoxyphenyl)methanone
CID 794333

Frequently Asked Questions

What is the IUPAC name of [1-[4-[4-(N-acetyloxy-C-methylcarbonimidoyl)-N-[4-(4-bromobenzoyl)phenyl]anilino]phenyl]ethylideneamino] acetate?
The IUPAC name of [1-[4-[4-(N-acetyloxy-C-methylcarbonimidoyl)-N-[4-(4-bromobenzoyl)phenyl]anilino]phenyl]ethylideneamino] acetate (CID 76742398) is [1-[4-[4-(N-acetyloxy-C-methylcarbonimidoyl)-N-[4-(4-bromobenzoyl)phenyl]anilino]phenyl]ethylideneamino] acetate.
What is the SMILES notation for [1-[4-[4-(N-acetyloxy-C-methylcarbonimidoyl)-N-[4-(4-bromobenzoyl)phenyl]anilino]phenyl]ethylideneamino] acetate?
The canonical SMILES for [1-[4-[4-(N-acetyloxy-C-methylcarbonimidoyl)-N-[4-(4-bromobenzoyl)phenyl]anilino]phenyl]ethylideneamino] acetate is CC(=O)ON=C(C)c1ccc(N(c2ccc(C(=O)c3ccc(Br)cc3)cc2)c2ccc(C(C)=NOC(C)=O)cc2)cc1.
What is the InChIKey of [1-[4-[4-(N-acetyloxy-C-methylcarbonimidoyl)-N-[4-(4-bromobenzoyl)phenyl]anilino]phenyl]ethylideneamino] acetate?
The InChIKey is WGILVDWWXQCIQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28BrN3O5/c1-21(35-41-23(3)38)25-7-15-30(16-8-25)37(31-17-9-26(10-18-31)22(2)36-42-24(4)39)32-19-11-28(12-20-32)33(40)27-5-13-29(34)14-6-27/h5-20H,1-4H3.
What are the key properties of [1-[4-[4-(N-acetyloxy-C-methylcarbonimidoyl)-N-[4-(4-bromobenzoyl)phenyl]anilino]phenyl]ethylideneamino] acetate?
[1-[4-[4-(N-acetyloxy-C-methylcarbonimidoyl)-N-[4-(4-bromobenzoyl)phenyl]anilino]phenyl]ethylideneamino] acetate has a molecular weight of 626.51 g/mol, XLogP of 7.72, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[4-(N-acetyloxy-C-methylcarbonimidoyl)-N-[4-(4-bromobenzoyl)phenyl]anilino]phenyl]ethylideneamino] acetate is sourced from PubChem (CID 76742398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).