3-chloro-N-[(E)-[4-[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide

C28H23Cl2N3O4 — CID 59092370

IUPAC3-chloro-N-[(E)-[4-[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
SMILESCC(NC(=O)COc1ccc(/C=N/NC(=O)c2ccc(O)c(Cl)c2)c2ccccc12)c1ccc(Cl)cc1
InChIInChI=1S/C28H23Cl2N3O4/c1-17(18-6-10-21(29)11-7-18)32-27(35)16-37-26-13-9-20(22-4-2-3-5-23(22)26)15-31-33-28(36)19-8-12-25(34)24(30)14-19/h2-15,17,34H,16H2,1H3,(H,32,35)(H,33,36)/b31-15+
InChIKeyUVTCSHGPJFNFHN-IBBHUPRXSA-N
MW536.42 g/mol
LogP5.87
Rot. Bonds8

About 3-chloro-N-[(E)-[4-[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide

3-chloro-N-[(E)-[4-[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide (PubChem CID 59092370) has the molecular formula C28H23Cl2N3O4 and a molecular weight of 536.42 g/mol. Its IUPAC name is 3-chloro-N-[(E)-[4-[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide.

Molecular Properties

Compound Name3-chloro-N-[(E)-[4-[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
PubChem CID59092370
Molecular FormulaC28H23Cl2N3O4
Molecular Weight536.42 g/mol
Exact Mass535.11
IUPAC Name3-chloro-N-[(E)-[4-[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
SMILESCC(NC(=O)COc1ccc(/C=N/NC(=O)c2ccc(O)c(Cl)c2)c2ccccc12)c1ccc(Cl)cc1
InChIInChI=1S/C28H23Cl2N3O4/c1-17(18-6-10-21(29)11-7-18)32-27(35)16-37-26-13-9-20(22-4-2-3-5-23(22)26)15-31-33-28(36)19-8-12-25(34)24(30)14-19/h2-15,17,34H,16H2,1H3,(H,32,35)(H,33,36)/b31-15+
InChIKeyUVTCSHGPJFNFHN-IBBHUPRXSA-N
XLogP5.87
TPSA100.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.42
LogP ≤ 55.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-hydroxy-N-[(E)-[4-[2-[[(1S)-1-naphthalen-2-ylethyl]amino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]benzamide
CID 59092413
3-chloro-4-hydroxy-N-[(E)-[4-[2-(methylamino)-2-oxoethoxy]naphthalen-1-yl]methylideneamino]benzamide
CID 87419196
3-chloro-N-[[4-[[1-(4-chlorophenyl)ethylamino]methyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
CID 72514241
3-chloro-N-[(E)-[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
CID 59092111
3-chloro-N-[[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
CID 72514166
3-chloro-4-hydroxy-N-[(E)-[4-(4-propan-2-ylphenoxy)naphthalen-1-yl]methylideneamino]benzamide
CID 59091617
3-chloro-N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
CID 59092201
3-chloro-4-hydroxy-N-[(E)-[4-(2-hydroxyethoxy)naphthalen-1-yl]methylideneamino]benzamide
CID 59092381
3-chloro-N-[[4-[2-[2-(dimethylamino)ethyl-ethylamino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
CID 72513815
3-chloro-N-[(E)-[4-[2-[(2-chloro-6-phenoxyphenyl)methylamino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
CID 59092586
3-chloro-N-[(E)-[4-[2-[cyanomethyl(methyl)amino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
CID 59092583
methyl 4-[[4-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalen-1-yl]oxymethyl]benzoate
CID 59092259

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(E)-[4-[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide?
The IUPAC name of 3-chloro-N-[(E)-[4-[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide (CID 59092370) is 3-chloro-N-[(E)-[4-[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide.
What is the SMILES notation for 3-chloro-N-[(E)-[4-[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide?
The canonical SMILES for 3-chloro-N-[(E)-[4-[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide is CC(NC(=O)COc1ccc(/C=N/NC(=O)c2ccc(O)c(Cl)c2)c2ccccc12)c1ccc(Cl)cc1.
What is the InChIKey of 3-chloro-N-[(E)-[4-[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide?
The InChIKey is UVTCSHGPJFNFHN-IBBHUPRXSA-N. The full InChI is InChI=1S/C28H23Cl2N3O4/c1-17(18-6-10-21(29)11-7-18)32-27(35)16-37-26-13-9-20(22-4-2-3-5-23(22)26)15-31-33-28(36)19-8-12-25(34)24(30)14-19/h2-15,17,34H,16H2,1H3,(H,32,35)(H,33,36)/b31-15+.
What are the key properties of 3-chloro-N-[(E)-[4-[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide?
3-chloro-N-[(E)-[4-[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide has a molecular weight of 536.42 g/mol, XLogP of 5.87, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(E)-[4-[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide is sourced from PubChem (CID 59092370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).