[(Z)-[[4-(N-ethyl-4-nitroanilino)phenyl]-(2-methylphenyl)methylidene]amino] acetate

C24H23N3O4 — CID 162451784

IUPAC[(Z)-[[4-(N-ethyl-4-nitroanilino)phenyl]-(2-methylphenyl)methylidene]amino] acetate
SMILESCCN(c1ccc(/C(=N/OC(C)=O)c2ccccc2C)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H23N3O4/c1-4-26(21-13-15-22(16-14-21)27(29)30)20-11-9-19(10-12-20)24(25-31-18(3)28)23-8-6-5-7-17(23)2/h5-16H,4H2,1-3H3/b25-24-
InChIKeyUSKRCIBLWRZWFK-IZHYLOQSSA-N
MW417.47 g/mol
LogP5.38
Rot. Bonds7

About [(Z)-[[4-(N-ethyl-4-nitroanilino)phenyl]-(2-methylphenyl)methylidene]amino] acetate

[(Z)-[[4-(N-ethyl-4-nitroanilino)phenyl]-(2-methylphenyl)methylidene]amino] acetate (PubChem CID 162451784) has the molecular formula C24H23N3O4 and a molecular weight of 417.47 g/mol. Its IUPAC name is [(Z)-[[4-(N-ethyl-4-nitroanilino)phenyl]-(2-methylphenyl)methylidene]amino] acetate.

Molecular Properties

Compound Name[(Z)-[[4-(N-ethyl-4-nitroanilino)phenyl]-(2-methylphenyl)methylidene]amino] acetate
PubChem CID162451784
Molecular FormulaC24H23N3O4
Molecular Weight417.47 g/mol
Exact Mass417.17
IUPAC Name[(Z)-[[4-(N-ethyl-4-nitroanilino)phenyl]-(2-methylphenyl)methylidene]amino] acetate
SMILESCCN(c1ccc(/C(=N/OC(C)=O)c2ccccc2C)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H23N3O4/c1-4-26(21-13-15-22(16-14-21)27(29)30)20-11-9-19(10-12-20)24(25-31-18(3)28)23-8-6-5-7-17(23)2/h5-16H,4H2,1-3H3/b25-24-
InChIKeyUSKRCIBLWRZWFK-IZHYLOQSSA-N
XLogP5.38
TPSA85.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.47
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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

[(Z)-[(2-methylphenyl)-(8-nitrodibenzothiophen-2-yl)methylidene]amino] acetate
CID 162451749
[(E)-[[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-(4-nitrophenyl)methylidene]amino] acetate
CID 134392058
[(E)-[(9,9-dibutyl-7-nitrofluoren-2-yl)-(2-methylphenyl)methylidene]amino] acetate
CID 162451777
[(E)-[(2-methylphenyl)-(5-nitro-7,7-dipropylbenzo[g]fluoren-9-yl)methylidene]amino] acetate
CID 162451765
[(E)-1-[6-(2-methylbenzoyl)-9-(4-nitrophenyl)carbazol-3-yl]ethylideneamino] acetate
CID 162463758
[(Z)-[(9,9-dimethyl-7-nitrofluoren-2-yl)-(2-methylphenyl)methylidene]amino] 2-phenylacetate
CID 144596766
[1-[4-[4-[(E)-N-acetyloxy-C-methylcarbonimidoyl]-N-[4-[4-(4-nitrophenyl)sulfanylbenzoyl]phenyl]anilino]phenyl]ethylideneamino] acetate
CID 58289416
[(Z)-1-(2-methylphenyl)ethylideneamino] acetate
CID 118122967
[[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
2-methyl-N'-(4-nitrobenzoyl)benzohydrazide
CID 3762572
2-[2-[N-acetyloxy-C-(9-ethyl-6-nitrocarbazol-3-yl)carbonimidoyl]phenoxy]ethyl prop-2-enoate
CID 76678138
ethyl 2-(4-nitrobenzoyl)benzoate
CID 24722830

Frequently Asked Questions

What is the IUPAC name of [(Z)-[[4-(N-ethyl-4-nitroanilino)phenyl]-(2-methylphenyl)methylidene]amino] acetate?
The IUPAC name of [(Z)-[[4-(N-ethyl-4-nitroanilino)phenyl]-(2-methylphenyl)methylidene]amino] acetate (CID 162451784) is [(Z)-[[4-(N-ethyl-4-nitroanilino)phenyl]-(2-methylphenyl)methylidene]amino] acetate.
What is the SMILES notation for [(Z)-[[4-(N-ethyl-4-nitroanilino)phenyl]-(2-methylphenyl)methylidene]amino] acetate?
The canonical SMILES for [(Z)-[[4-(N-ethyl-4-nitroanilino)phenyl]-(2-methylphenyl)methylidene]amino] acetate is CCN(c1ccc(/C(=N/OC(C)=O)c2ccccc2C)cc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [(Z)-[[4-(N-ethyl-4-nitroanilino)phenyl]-(2-methylphenyl)methylidene]amino] acetate?
The InChIKey is USKRCIBLWRZWFK-IZHYLOQSSA-N. The full InChI is InChI=1S/C24H23N3O4/c1-4-26(21-13-15-22(16-14-21)27(29)30)20-11-9-19(10-12-20)24(25-31-18(3)28)23-8-6-5-7-17(23)2/h5-16H,4H2,1-3H3/b25-24-.
What are the key properties of [(Z)-[[4-(N-ethyl-4-nitroanilino)phenyl]-(2-methylphenyl)methylidene]amino] acetate?
[(Z)-[[4-(N-ethyl-4-nitroanilino)phenyl]-(2-methylphenyl)methylidene]amino] acetate has a molecular weight of 417.47 g/mol, XLogP of 5.38, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[[4-(N-ethyl-4-nitroanilino)phenyl]-(2-methylphenyl)methylidene]amino] acetate is sourced from PubChem (CID 162451784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).