3-chloro-N-[[4-[2-[furan-2-ylmethyl(2-phenylethyl)amino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide

C33H28ClN3O5 — CID 72513791

IUPAC3-chloro-N-[[4-[2-[furan-2-ylmethyl(2-phenylethyl)amino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
SMILESO=C(NN=Cc1ccc(OCC(=O)N(CCc2ccccc2)Cc2ccco2)c2ccccc12)c1ccc(O)c(Cl)c1
InChIInChI=1S/C33H28ClN3O5/c34-29-19-24(12-14-30(29)38)33(40)36-35-20-25-13-15-31(28-11-5-4-10-27(25)28)42-22-32(39)37(21-26-9-6-18-41-26)17-16-23-7-2-1-3-8-23/h1-15,18-20,38H,16-17,21-22H2,(H,36,40)
InChIKeyOPKDOHXKZWQQJJ-UHFFFAOYSA-N
MW582.06 g/mol
LogP6.21
Rot. Bonds11

About 3-chloro-N-[[4-[2-[furan-2-ylmethyl(2-phenylethyl)amino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide

3-chloro-N-[[4-[2-[furan-2-ylmethyl(2-phenylethyl)amino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide (PubChem CID 72513791) has the molecular formula C33H28ClN3O5 and a molecular weight of 582.06 g/mol. Its IUPAC name is 3-chloro-N-[[4-[2-[furan-2-ylmethyl(2-phenylethyl)amino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide.

Molecular Properties

Compound Name3-chloro-N-[[4-[2-[furan-2-ylmethyl(2-phenylethyl)amino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
PubChem CID72513791
Molecular FormulaC33H28ClN3O5
Molecular Weight582.06 g/mol
Exact Mass581.17
IUPAC Name3-chloro-N-[[4-[2-[furan-2-ylmethyl(2-phenylethyl)amino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
SMILESO=C(NN=Cc1ccc(OCC(=O)N(CCc2ccccc2)Cc2ccco2)c2ccccc12)c1ccc(O)c(Cl)c1
InChIInChI=1S/C33H28ClN3O5/c34-29-19-24(12-14-30(29)38)33(40)36-35-20-25-13-15-31(28-11-5-4-10-27(25)28)42-22-32(39)37(21-26-9-6-18-41-26)17-16-23-7-2-1-3-8-23/h1-15,18-20,38H,16-17,21-22H2,(H,36,40)
InChIKeyOPKDOHXKZWQQJJ-UHFFFAOYSA-N
XLogP6.21
TPSA104.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.06
LogP ≤ 56.21
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'}

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Related Compounds

N-[(E)-[4-[2-[benzyl(2-pyridin-2-ylethyl)amino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide
CID 59091889
2-[benzyl-[2-[4-[[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalen-1-yl]oxyacetyl]amino]ethyl-ethoxy-oxoazanium
CID 72514397
3-chloro-N-[[4-[2-[2-(dimethylamino)ethyl-ethylamino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
CID 72513815
3-chloro-4-hydroxy-N-[(E)-[4-(2-hydroxyethoxy)naphthalen-1-yl]methylideneamino]benzamide
CID 59092381
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-(dimethylamino)ethylamino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
CID 59092111
3-chloro-4-hydroxy-N-[(E)-[4-[2-(methylamino)-2-oxoethoxy]naphthalen-1-yl]methylideneamino]benzamide
CID 87419196
3-chloro-N-[[4-[2-[2-(dimethylamino)ethyl-[(2-nitrophenyl)methyl]amino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
CID 72513805
3-chloro-4-hydroxy-N-[(E)-[4-[2-oxo-2-[4-(2-phenylethyl)piperazin-1-yl]ethoxy]naphthalen-1-yl]methylideneamino]benzamide
CID 59091716
3-chloro-N-[(Z)-[4-[2-[2-(3,4-dimethylphenyl)ethyl-methylamino]ethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
CID 90785402
3-chloro-N-[(E)-[4-[2-[cyanomethyl(methyl)amino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
CID 59092583
3-chloro-4-hydroxy-N-[[4-[2-[(4-methylphenyl)methyl-[2-(1-methylpyrrolidin-2-yl)ethyl]amino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]benzamide
CID 72514327

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[4-[2-[furan-2-ylmethyl(2-phenylethyl)amino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide?
The IUPAC name of 3-chloro-N-[[4-[2-[furan-2-ylmethyl(2-phenylethyl)amino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide (CID 72513791) is 3-chloro-N-[[4-[2-[furan-2-ylmethyl(2-phenylethyl)amino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide.
What is the SMILES notation for 3-chloro-N-[[4-[2-[furan-2-ylmethyl(2-phenylethyl)amino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide?
The canonical SMILES for 3-chloro-N-[[4-[2-[furan-2-ylmethyl(2-phenylethyl)amino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide is O=C(NN=Cc1ccc(OCC(=O)N(CCc2ccccc2)Cc2ccco2)c2ccccc12)c1ccc(O)c(Cl)c1.
What is the InChIKey of 3-chloro-N-[[4-[2-[furan-2-ylmethyl(2-phenylethyl)amino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide?
The InChIKey is OPKDOHXKZWQQJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28ClN3O5/c34-29-19-24(12-14-30(29)38)33(40)36-35-20-25-13-15-31(28-11-5-4-10-27(25)28)42-22-32(39)37(21-26-9-6-18-41-26)17-16-23-7-2-1-3-8-23/h1-15,18-20,38H,16-17,21-22H2,(H,36,40).
What are the key properties of 3-chloro-N-[[4-[2-[furan-2-ylmethyl(2-phenylethyl)amino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide?
3-chloro-N-[[4-[2-[furan-2-ylmethyl(2-phenylethyl)amino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide has a molecular weight of 582.06 g/mol, XLogP of 6.21, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[4-[2-[furan-2-ylmethyl(2-phenylethyl)amino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide is sourced from PubChem (CID 72513791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).