3-chloro-N-[(E)-[4-[2-[(2-chloro-6-phenoxyphenyl)methylamino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide

C33H25Cl2N3O5 — CID 59092586

IUPAC3-chloro-N-[(E)-[4-[2-[(2-chloro-6-phenoxyphenyl)methylamino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
SMILESO=C(COc1ccc(/C=N/NC(=O)c2ccc(O)c(Cl)c2)c2ccccc12)NCc1c(Cl)cccc1Oc1ccccc1
InChIInChI=1S/C33H25Cl2N3O5/c34-27-11-6-12-31(43-23-7-2-1-3-8-23)26(27)19-36-32(40)20-42-30-16-14-22(24-9-4-5-10-25(24)30)18-37-38-33(41)21-13-15-29(39)28(35)17-21/h1-18,39H,19-20H2,(H,36,40)(H,38,41)/b37-18+
InChIKeyAIVVMVIMVGKNMQ-RQRWGXNHSA-N
MW614.49 g/mol
LogP7.10
Rot. Bonds10

About 3-chloro-N-[(E)-[4-[2-[(2-chloro-6-phenoxyphenyl)methylamino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide

3-chloro-N-[(E)-[4-[2-[(2-chloro-6-phenoxyphenyl)methylamino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide (PubChem CID 59092586) has the molecular formula C33H25Cl2N3O5 and a molecular weight of 614.49 g/mol. Its IUPAC name is 3-chloro-N-[(E)-[4-[2-[(2-chloro-6-phenoxyphenyl)methylamino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide.

Molecular Properties

Compound Name3-chloro-N-[(E)-[4-[2-[(2-chloro-6-phenoxyphenyl)methylamino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
PubChem CID59092586
Molecular FormulaC33H25Cl2N3O5
Molecular Weight614.49 g/mol
Exact Mass613.12
IUPAC Name3-chloro-N-[(E)-[4-[2-[(2-chloro-6-phenoxyphenyl)methylamino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
SMILESO=C(COc1ccc(/C=N/NC(=O)c2ccc(O)c(Cl)c2)c2ccccc12)NCc1c(Cl)cccc1Oc1ccccc1
InChIInChI=1S/C33H25Cl2N3O5/c34-27-11-6-12-31(43-23-7-2-1-3-8-23)26(27)19-36-32(40)20-42-30-16-14-22(24-9-4-5-10-25(24)30)18-37-38-33(41)21-13-15-29(39)28(35)17-21/h1-18,39H,19-20H2,(H,36,40)(H,38,41)/b37-18+
InChIKeyAIVVMVIMVGKNMQ-RQRWGXNHSA-N
XLogP7.10
TPSA109.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.49
LogP ≤ 57.10
H-Bond Donors ≤ 53
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'}

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Related Compounds

3-chloro-4-hydroxy-N-[(E)-[4-[2-(methylamino)-2-oxoethoxy]naphthalen-1-yl]methylideneamino]benzamide
CID 87419196
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-N-[(E)-[4-[2-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethylamino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
CID 59092183
3-chloro-4-hydroxy-N-[(E)-[4-(2-hydroxyethoxy)naphthalen-1-yl]methylideneamino]benzamide
CID 59092381
3-chloro-N-[[4-[2-[2-(2,6-dichlorophenyl)ethylamino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
CID 72514298
3-chloro-4-hydroxy-N-[(E)-[4-(4-propan-2-ylphenoxy)naphthalen-1-yl]methylideneamino]benzamide
CID 59091617
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-N-[(E)-[4-[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
CID 59092370
3-chloro-N-[(E)-[4-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
CID 59091778
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-oxo-2-[4-(2-phenylethyl)piperazin-1-yl]ethoxy]naphthalen-1-yl]methylideneamino]benzamide
CID 59091716

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(E)-[4-[2-[(2-chloro-6-phenoxyphenyl)methylamino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide?
The IUPAC name of 3-chloro-N-[(E)-[4-[2-[(2-chloro-6-phenoxyphenyl)methylamino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide (CID 59092586) is 3-chloro-N-[(E)-[4-[2-[(2-chloro-6-phenoxyphenyl)methylamino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide.
What is the SMILES notation for 3-chloro-N-[(E)-[4-[2-[(2-chloro-6-phenoxyphenyl)methylamino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide?
The canonical SMILES for 3-chloro-N-[(E)-[4-[2-[(2-chloro-6-phenoxyphenyl)methylamino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide is O=C(COc1ccc(/C=N/NC(=O)c2ccc(O)c(Cl)c2)c2ccccc12)NCc1c(Cl)cccc1Oc1ccccc1.
What is the InChIKey of 3-chloro-N-[(E)-[4-[2-[(2-chloro-6-phenoxyphenyl)methylamino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide?
The InChIKey is AIVVMVIMVGKNMQ-RQRWGXNHSA-N. The full InChI is InChI=1S/C33H25Cl2N3O5/c34-27-11-6-12-31(43-23-7-2-1-3-8-23)26(27)19-36-32(40)20-42-30-16-14-22(24-9-4-5-10-25(24)30)18-37-38-33(41)21-13-15-29(39)28(35)17-21/h1-18,39H,19-20H2,(H,36,40)(H,38,41)/b37-18+.
What are the key properties of 3-chloro-N-[(E)-[4-[2-[(2-chloro-6-phenoxyphenyl)methylamino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide?
3-chloro-N-[(E)-[4-[2-[(2-chloro-6-phenoxyphenyl)methylamino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide has a molecular weight of 614.49 g/mol, XLogP of 7.10, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(E)-[4-[2-[(2-chloro-6-phenoxyphenyl)methylamino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide is sourced from PubChem (CID 59092586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).