3-chloro-N-[2-[[(3-ethoxy-4-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]-4-nitrobenzamide

C23H19ClN4O6 — CID 4296011

IUPAC3-chloro-N-[2-[[(3-ethoxy-4-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]-4-nitrobenzamide
SMILESCCOc1cc(C=NNC(=O)c2ccccc2NC(=O)c2ccc([N+](=O)[O-])c(Cl)c2)ccc1O
InChIInChI=1S/C23H19ClN4O6/c1-2-34-21-11-14(7-10-20(21)29)13-25-27-23(31)16-5-3-4-6-18(16)26-22(30)15-8-9-19(28(32)33)17(24)12-15/h3-13,29H,2H2,1H3,(H,26,30)(H,27,31)
InChIKeySNOFNZXSBOQJBZ-UHFFFAOYSA-N
MW482.88 g/mol
LogP4.37
Rot. Bonds8

About 3-chloro-N-[2-[[(3-ethoxy-4-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]-4-nitrobenzamide

3-chloro-N-[2-[[(3-ethoxy-4-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]-4-nitrobenzamide (PubChem CID 4296011) has the molecular formula C23H19ClN4O6 and a molecular weight of 482.88 g/mol. Its IUPAC name is 3-chloro-N-[2-[[(3-ethoxy-4-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]-4-nitrobenzamide.

Molecular Properties

Compound Name3-chloro-N-[2-[[(3-ethoxy-4-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]-4-nitrobenzamide
PubChem CID4296011
Molecular FormulaC23H19ClN4O6
Molecular Weight482.88 g/mol
Exact Mass482.10
IUPAC Name3-chloro-N-[2-[[(3-ethoxy-4-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]-4-nitrobenzamide
SMILESCCOc1cc(C=NNC(=O)c2ccccc2NC(=O)c2ccc([N+](=O)[O-])c(Cl)c2)ccc1O
InChIInChI=1S/C23H19ClN4O6/c1-2-34-21-11-14(7-10-20(21)29)13-25-27-23(31)16-5-3-4-6-18(16)26-22(30)15-8-9-19(28(32)33)17(24)12-15/h3-13,29H,2H2,1H3,(H,26,30)(H,27,31)
InChIKeySNOFNZXSBOQJBZ-UHFFFAOYSA-N
XLogP4.37
TPSA143.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.88
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-4-nitrobenzamide
CID 135900983
2-chloro-N-[(E)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]benzamide
CID 135601206
[4-[(Z)-[(2-benzamidobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-nitrobenzoate
CID 126001905
2-ethoxy-4-[(E)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]-6-nitrophenolate
CID 135783746
2-chloro-N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]benzamide
CID 135696942
[4-[(Z)-[[2-[(4-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate
CID 124540113
[4-[(Z)-[[2-[(4-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 2,4-dichlorobenzoate
CID 126003202
N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-fluorobenzamide
CID 773930
2-chloro-N-[(Z)-(3,4-diethoxyphenyl)methylideneamino]benzamide
CID 110509238
3,4-diethoxy-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]benzamide
CID 137068274
2-chloro-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-4-methylbenzamide
CID 135905932
N-[(Z)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-2-nitrobenzamide
CID 94831748

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-[[(3-ethoxy-4-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]-4-nitrobenzamide?
The IUPAC name of 3-chloro-N-[2-[[(3-ethoxy-4-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]-4-nitrobenzamide (CID 4296011) is 3-chloro-N-[2-[[(3-ethoxy-4-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]-4-nitrobenzamide.
What is the SMILES notation for 3-chloro-N-[2-[[(3-ethoxy-4-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]-4-nitrobenzamide?
The canonical SMILES for 3-chloro-N-[2-[[(3-ethoxy-4-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]-4-nitrobenzamide is CCOc1cc(C=NNC(=O)c2ccccc2NC(=O)c2ccc([N+](=O)[O-])c(Cl)c2)ccc1O.
What is the InChIKey of 3-chloro-N-[2-[[(3-ethoxy-4-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]-4-nitrobenzamide?
The InChIKey is SNOFNZXSBOQJBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN4O6/c1-2-34-21-11-14(7-10-20(21)29)13-25-27-23(31)16-5-3-4-6-18(16)26-22(30)15-8-9-19(28(32)33)17(24)12-15/h3-13,29H,2H2,1H3,(H,26,30)(H,27,31).
What are the key properties of 3-chloro-N-[2-[[(3-ethoxy-4-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]-4-nitrobenzamide?
3-chloro-N-[2-[[(3-ethoxy-4-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]-4-nitrobenzamide has a molecular weight of 482.88 g/mol, XLogP of 4.37, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-[[(3-ethoxy-4-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]-4-nitrobenzamide is sourced from PubChem (CID 4296011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).