3-chloro-4-[(4-ethoxyphenyl)methoxy]-N-[[4-(hydroxymethyl)naphthalen-1-yl]methylideneamino]benzamide

C28H25ClN2O4 — CID 72514132

IUPAC3-chloro-4-[(4-ethoxyphenyl)methoxy]-N-[[4-(hydroxymethyl)naphthalen-1-yl]methylideneamino]benzamide
SMILESCCOc1ccc(COc2ccc(C(=O)NN=Cc3ccc(CO)c4ccccc34)cc2Cl)cc1
InChIInChI=1S/C28H25ClN2O4/c1-2-34-23-12-7-19(8-13-23)18-35-27-14-11-20(15-26(27)29)28(33)31-30-16-21-9-10-22(17-32)25-6-4-3-5-24(21)25/h3-16,32H,2,17-18H2,1H3,(H,31,33)
InChIKeyKQRJJUFFWXPLSG-UHFFFAOYSA-N
MW488.97 g/mol
LogP5.73
Rot. Bonds9

About 3-chloro-4-[(4-ethoxyphenyl)methoxy]-N-[[4-(hydroxymethyl)naphthalen-1-yl]methylideneamino]benzamide

3-chloro-4-[(4-ethoxyphenyl)methoxy]-N-[[4-(hydroxymethyl)naphthalen-1-yl]methylideneamino]benzamide (PubChem CID 72514132) has the molecular formula C28H25ClN2O4 and a molecular weight of 488.97 g/mol. Its IUPAC name is 3-chloro-4-[(4-ethoxyphenyl)methoxy]-N-[[4-(hydroxymethyl)naphthalen-1-yl]methylideneamino]benzamide.

Molecular Properties

Compound Name3-chloro-4-[(4-ethoxyphenyl)methoxy]-N-[[4-(hydroxymethyl)naphthalen-1-yl]methylideneamino]benzamide
PubChem CID72514132
Molecular FormulaC28H25ClN2O4
Molecular Weight488.97 g/mol
Exact Mass488.15
IUPAC Name3-chloro-4-[(4-ethoxyphenyl)methoxy]-N-[[4-(hydroxymethyl)naphthalen-1-yl]methylideneamino]benzamide
SMILESCCOc1ccc(COc2ccc(C(=O)NN=Cc3ccc(CO)c4ccccc34)cc2Cl)cc1
InChIInChI=1S/C28H25ClN2O4/c1-2-34-23-12-7-19(8-13-23)18-35-27-14-11-20(15-26(27)29)28(33)31-30-16-21-9-10-22(17-32)25-6-4-3-5-24(21)25/h3-16,32H,2,17-18H2,1H3,(H,31,33)
InChIKeyKQRJJUFFWXPLSG-UHFFFAOYSA-N
XLogP5.73
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.97
LogP ≤ 55.73
H-Bond Donors ≤ 52
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

N-[(Z)-(5-chloro-2-phenylmethoxyphenyl)methylideneamino]-4-ethoxybenzamide
CID 29148787
methyl 4-[[4-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalen-1-yl]oxymethyl]benzoate
CID 59092259
3-chloro-N-[(E)-[4-[[4-(difluoromethoxy)phenyl]methoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
CID 59091622
3-chloro-N-[(E)-[4-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
CID 59091778
N-[(E)-[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-4-ethoxybenzamide
CID 17246366
N-[(E)-[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-ethoxybenzamide
CID 17246357
N-[(E)-[2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide
CID 126325115
3-chloro-N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
CID 59092201
[1-[[(3,4-dichlorobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-ethoxybenzoate
CID 4063401
N-[(E)-[5-chloro-2-[(4-cyanophenyl)methoxy]phenyl]methylideneamino]-4-ethoxybenzamide
CID 17246365
N-[(E)-(3-chloro-4-phenylmethoxyphenyl)methylideneamino]-4-ethoxy-3-methoxybenzamide
CID 126316989
N-[(E)-(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-4-ethoxybenzamide
CID 17246135

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(4-ethoxyphenyl)methoxy]-N-[[4-(hydroxymethyl)naphthalen-1-yl]methylideneamino]benzamide?
The IUPAC name of 3-chloro-4-[(4-ethoxyphenyl)methoxy]-N-[[4-(hydroxymethyl)naphthalen-1-yl]methylideneamino]benzamide (CID 72514132) is 3-chloro-4-[(4-ethoxyphenyl)methoxy]-N-[[4-(hydroxymethyl)naphthalen-1-yl]methylideneamino]benzamide.
What is the SMILES notation for 3-chloro-4-[(4-ethoxyphenyl)methoxy]-N-[[4-(hydroxymethyl)naphthalen-1-yl]methylideneamino]benzamide?
The canonical SMILES for 3-chloro-4-[(4-ethoxyphenyl)methoxy]-N-[[4-(hydroxymethyl)naphthalen-1-yl]methylideneamino]benzamide is CCOc1ccc(COc2ccc(C(=O)NN=Cc3ccc(CO)c4ccccc34)cc2Cl)cc1.
What is the InChIKey of 3-chloro-4-[(4-ethoxyphenyl)methoxy]-N-[[4-(hydroxymethyl)naphthalen-1-yl]methylideneamino]benzamide?
The InChIKey is KQRJJUFFWXPLSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClN2O4/c1-2-34-23-12-7-19(8-13-23)18-35-27-14-11-20(15-26(27)29)28(33)31-30-16-21-9-10-22(17-32)25-6-4-3-5-24(21)25/h3-16,32H,2,17-18H2,1H3,(H,31,33).
What are the key properties of 3-chloro-4-[(4-ethoxyphenyl)methoxy]-N-[[4-(hydroxymethyl)naphthalen-1-yl]methylideneamino]benzamide?
3-chloro-4-[(4-ethoxyphenyl)methoxy]-N-[[4-(hydroxymethyl)naphthalen-1-yl]methylideneamino]benzamide has a molecular weight of 488.97 g/mol, XLogP of 5.73, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(4-ethoxyphenyl)methoxy]-N-[[4-(hydroxymethyl)naphthalen-1-yl]methylideneamino]benzamide is sourced from PubChem (CID 72514132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).