3-chloro-4-hydroxy-N-[[4-[[(5-methylfuran-2-yl)methylamino]methyl]naphthalen-1-yl]methylideneamino]benzamide

C25H22ClN3O3 — CID 72514151

IUPAC3-chloro-4-hydroxy-N-[[4-[[(5-methylfuran-2-yl)methylamino]methyl]naphthalen-1-yl]methylideneamino]benzamide
SMILESCc1ccc(CNCc2ccc(C=NNC(=O)c3ccc(O)c(Cl)c3)c3ccccc23)o1
InChIInChI=1S/C25H22ClN3O3/c1-16-6-10-20(32-16)15-27-13-18-7-8-19(22-5-3-2-4-21(18)22)14-28-29-25(31)17-9-11-24(30)23(26)12-17/h2-12,14,27,30H,13,15H2,1H3,(H,29,31)
InChIKeyGQNUMCNKPIKWPD-UHFFFAOYSA-N
MW447.92 g/mol
LogP5.15
Rot. Bonds7

About 3-chloro-4-hydroxy-N-[[4-[[(5-methylfuran-2-yl)methylamino]methyl]naphthalen-1-yl]methylideneamino]benzamide

3-chloro-4-hydroxy-N-[[4-[[(5-methylfuran-2-yl)methylamino]methyl]naphthalen-1-yl]methylideneamino]benzamide (PubChem CID 72514151) has the molecular formula C25H22ClN3O3 and a molecular weight of 447.92 g/mol. Its IUPAC name is 3-chloro-4-hydroxy-N-[[4-[[(5-methylfuran-2-yl)methylamino]methyl]naphthalen-1-yl]methylideneamino]benzamide.

Molecular Properties

Compound Name3-chloro-4-hydroxy-N-[[4-[[(5-methylfuran-2-yl)methylamino]methyl]naphthalen-1-yl]methylideneamino]benzamide
PubChem CID72514151
Molecular FormulaC25H22ClN3O3
Molecular Weight447.92 g/mol
Exact Mass447.13
IUPAC Name3-chloro-4-hydroxy-N-[[4-[[(5-methylfuran-2-yl)methylamino]methyl]naphthalen-1-yl]methylideneamino]benzamide
SMILESCc1ccc(CNCc2ccc(C=NNC(=O)c3ccc(O)c(Cl)c3)c3ccccc23)o1
InChIInChI=1S/C25H22ClN3O3/c1-16-6-10-20(32-16)15-27-13-18-7-8-19(22-5-3-2-4-21(18)22)14-28-29-25(31)17-9-11-24(30)23(26)12-17/h2-12,14,27,30H,13,15H2,1H3,(H,29,31)
InChIKeyGQNUMCNKPIKWPD-UHFFFAOYSA-N
XLogP5.15
TPSA86.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.92
LogP ≤ 55.15
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-[(thiophen-2-ylmethylamino)methyl]naphthalen-1-yl]methylideneamino]benzamide
CID 59092688
3-chloro-N-[[4-[[1-(4-chlorophenyl)ethylamino]methyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
CID 72514241
3-chloro-N-[[4-[2-[2-(2,6-dichlorophenyl)ethylamino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
CID 72514298
3-chloro-N-[(E)-(4-fluoronaphthalen-1-yl)methylideneamino]-4-hydroxybenzamide
CID 59092067
3-chloro-N-[[4-[2-[2-(4-fluoroanilino)ethylamino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
CID 72514117
3-chloro-4-hydroxy-N-[[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]naphthalen-1-yl]methylideneamino]benzamide
CID 77301008
[4-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalen-1-yl]methyl N-propan-2-ylcarbamate
CID 59092077
4-[[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalene-1-carboxylic acid
CID 67483815
N-[(E)-[4-[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide
CID 59091609
N-[[4-(3-aminoprop-1-enyl)naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide
CID 72514389
3-chloro-4-hydroxy-N-[[4-[2-[3-(N-methylanilino)propylamino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]benzamide
CID 72513893
N-[(2-chloro-4-fluorophenyl)methyl]-4-[[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalene-1-carboxamide
CID 72514100

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-hydroxy-N-[[4-[[(5-methylfuran-2-yl)methylamino]methyl]naphthalen-1-yl]methylideneamino]benzamide?
The IUPAC name of 3-chloro-4-hydroxy-N-[[4-[[(5-methylfuran-2-yl)methylamino]methyl]naphthalen-1-yl]methylideneamino]benzamide (CID 72514151) is 3-chloro-4-hydroxy-N-[[4-[[(5-methylfuran-2-yl)methylamino]methyl]naphthalen-1-yl]methylideneamino]benzamide.
What is the SMILES notation for 3-chloro-4-hydroxy-N-[[4-[[(5-methylfuran-2-yl)methylamino]methyl]naphthalen-1-yl]methylideneamino]benzamide?
The canonical SMILES for 3-chloro-4-hydroxy-N-[[4-[[(5-methylfuran-2-yl)methylamino]methyl]naphthalen-1-yl]methylideneamino]benzamide is Cc1ccc(CNCc2ccc(C=NNC(=O)c3ccc(O)c(Cl)c3)c3ccccc23)o1.
What is the InChIKey of 3-chloro-4-hydroxy-N-[[4-[[(5-methylfuran-2-yl)methylamino]methyl]naphthalen-1-yl]methylideneamino]benzamide?
The InChIKey is GQNUMCNKPIKWPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3O3/c1-16-6-10-20(32-16)15-27-13-18-7-8-19(22-5-3-2-4-21(18)22)14-28-29-25(31)17-9-11-24(30)23(26)12-17/h2-12,14,27,30H,13,15H2,1H3,(H,29,31).
What are the key properties of 3-chloro-4-hydroxy-N-[[4-[[(5-methylfuran-2-yl)methylamino]methyl]naphthalen-1-yl]methylideneamino]benzamide?
3-chloro-4-hydroxy-N-[[4-[[(5-methylfuran-2-yl)methylamino]methyl]naphthalen-1-yl]methylideneamino]benzamide has a molecular weight of 447.92 g/mol, XLogP of 5.15, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-hydroxy-N-[[4-[[(5-methylfuran-2-yl)methylamino]methyl]naphthalen-1-yl]methylideneamino]benzamide is sourced from PubChem (CID 72514151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).