3-chloro-N-[[4-[(1,3-dioxoisoindol-2-yl)methoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide

C27H18ClN3O5 — CID 54032833

IUPAC3-chloro-N-[[4-[(1,3-dioxoisoindol-2-yl)methoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
SMILESO=C(NN=Cc1ccc(OCN2C(=O)c3ccccc3C2=O)c2ccccc12)c1ccc(O)c(Cl)c1
InChIInChI=1S/C27H18ClN3O5/c28-22-13-16(9-11-23(22)32)25(33)30-29-14-17-10-12-24(19-6-2-1-5-18(17)19)36-15-31-26(34)20-7-3-4-8-21(20)27(31)35/h1-14,32H,15H2,(H,30,33)
InChIKeyLGVBZIQJUFJCCI-UHFFFAOYSA-N
MW499.91 g/mol
LogP4.60
Rot. Bonds6

About 3-chloro-N-[[4-[(1,3-dioxoisoindol-2-yl)methoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide

3-chloro-N-[[4-[(1,3-dioxoisoindol-2-yl)methoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide (PubChem CID 54032833) has the molecular formula C27H18ClN3O5 and a molecular weight of 499.91 g/mol. Its IUPAC name is 3-chloro-N-[[4-[(1,3-dioxoisoindol-2-yl)methoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide.

Molecular Properties

Compound Name3-chloro-N-[[4-[(1,3-dioxoisoindol-2-yl)methoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
PubChem CID54032833
Molecular FormulaC27H18ClN3O5
Molecular Weight499.91 g/mol
Exact Mass499.09
IUPAC Name3-chloro-N-[[4-[(1,3-dioxoisoindol-2-yl)methoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
SMILESO=C(NN=Cc1ccc(OCN2C(=O)c3ccccc3C2=O)c2ccccc12)c1ccc(O)c(Cl)c1
InChIInChI=1S/C27H18ClN3O5/c28-22-13-16(9-11-23(22)32)25(33)30-29-14-17-10-12-24(19-6-2-1-5-18(17)19)36-15-31-26(34)20-7-3-4-8-21(20)27(31)35/h1-14,32H,15H2,(H,30,33)
InChIKeyLGVBZIQJUFJCCI-UHFFFAOYSA-N
XLogP4.60
TPSA108.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.91
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-hydroxy-N-[(E)-[4-(2-hydroxyethoxy)naphthalen-1-yl]methylideneamino]benzamide
CID 59092381
3-chloro-4-hydroxy-N-[(E)-[4-[2-(methylamino)-2-oxoethoxy]naphthalen-1-yl]methylideneamino]benzamide
CID 87419196
methyl 4-[[4-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalen-1-yl]oxymethyl]benzoate
CID 59092259
3-chloro-N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
CID 59092201
3-chloro-N-[(E)-[4-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
CID 59091778
3-chloro-N-[(E)-[4-[[4-(difluoromethoxy)phenyl]methoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
CID 59091622
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
1-[2-[4-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalen-1-yl]oxyethyl]piperidine-4-carboxylic acid
CID 22999377
3-chloro-N-[(E)-(4-fluoronaphthalen-1-yl)methylideneamino]-4-hydroxybenzamide
CID 59092067
3-chloro-4-hydroxy-N-[(E)-[4-(4-propan-2-ylphenoxy)naphthalen-1-yl]methylideneamino]benzamide
CID 59091617
3-chloro-N-[[4-[2-[2-(dimethylamino)ethyl-ethylamino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
CID 72513815

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[4-[(1,3-dioxoisoindol-2-yl)methoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide?
The IUPAC name of 3-chloro-N-[[4-[(1,3-dioxoisoindol-2-yl)methoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide (CID 54032833) is 3-chloro-N-[[4-[(1,3-dioxoisoindol-2-yl)methoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide.
What is the SMILES notation for 3-chloro-N-[[4-[(1,3-dioxoisoindol-2-yl)methoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide?
The canonical SMILES for 3-chloro-N-[[4-[(1,3-dioxoisoindol-2-yl)methoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide is O=C(NN=Cc1ccc(OCN2C(=O)c3ccccc3C2=O)c2ccccc12)c1ccc(O)c(Cl)c1.
What is the InChIKey of 3-chloro-N-[[4-[(1,3-dioxoisoindol-2-yl)methoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide?
The InChIKey is LGVBZIQJUFJCCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18ClN3O5/c28-22-13-16(9-11-23(22)32)25(33)30-29-14-17-10-12-24(19-6-2-1-5-18(17)19)36-15-31-26(34)20-7-3-4-8-21(20)27(31)35/h1-14,32H,15H2,(H,30,33).
What are the key properties of 3-chloro-N-[[4-[(1,3-dioxoisoindol-2-yl)methoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide?
3-chloro-N-[[4-[(1,3-dioxoisoindol-2-yl)methoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide has a molecular weight of 499.91 g/mol, XLogP of 4.60, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[4-[(1,3-dioxoisoindol-2-yl)methoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide is sourced from PubChem (CID 54032833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).