3-chloro-N-[[4-[2-[2-(2,6-dichlorophenyl)ethylamino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide

C28H22Cl3N3O3 — CID 72514298

IUPAC3-chloro-N-[[4-[2-[2-(2,6-dichlorophenyl)ethylamino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
SMILESO=C(Cc1ccc(C=NNC(=O)c2ccc(O)c(Cl)c2)c2ccccc12)NCCc1c(Cl)cccc1Cl
InChIInChI=1S/C28H22Cl3N3O3/c29-23-6-3-7-24(30)22(23)12-13-32-27(36)15-17-8-9-19(21-5-2-1-4-20(17)21)16-33-34-28(37)18-10-11-26(35)25(31)14-18/h1-11,14,16,35H,12-13,15H2,(H,32,36)(H,34,37)
InChIKeyMTVDFJPTUXSIOO-UHFFFAOYSA-N
MW554.86 g/mol
LogP6.17
Rot. Bonds8

About 3-chloro-N-[[4-[2-[2-(2,6-dichlorophenyl)ethylamino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide

3-chloro-N-[[4-[2-[2-(2,6-dichlorophenyl)ethylamino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide (PubChem CID 72514298) has the molecular formula C28H22Cl3N3O3 and a molecular weight of 554.86 g/mol. Its IUPAC name is 3-chloro-N-[[4-[2-[2-(2,6-dichlorophenyl)ethylamino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide.

Molecular Properties

Compound Name3-chloro-N-[[4-[2-[2-(2,6-dichlorophenyl)ethylamino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
PubChem CID72514298
Molecular FormulaC28H22Cl3N3O3
Molecular Weight554.86 g/mol
Exact Mass553.07
IUPAC Name3-chloro-N-[[4-[2-[2-(2,6-dichlorophenyl)ethylamino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
SMILESO=C(Cc1ccc(C=NNC(=O)c2ccc(O)c(Cl)c2)c2ccccc12)NCCc1c(Cl)cccc1Cl
InChIInChI=1S/C28H22Cl3N3O3/c29-23-6-3-7-24(30)22(23)12-13-32-27(36)15-17-8-9-19(21-5-2-1-4-20(17)21)16-33-34-28(37)18-10-11-26(35)25(31)14-18/h1-11,14,16,35H,12-13,15H2,(H,32,36)(H,34,37)
InChIKeyMTVDFJPTUXSIOO-UHFFFAOYSA-N
XLogP6.17
TPSA90.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.86
LogP ≤ 56.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-N-[[4-[2-[2-(4-fluoroanilino)ethylamino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
CID 72514117
3-chloro-4-hydroxy-N-[[4-[2-[3-(N-methylanilino)propylamino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]benzamide
CID 72513893
N-[(E)-[4-[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide
CID 59091609
3-chloro-N-[(E)-[4-[2-[(2-chloro-6-phenoxyphenyl)methylamino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
CID 59092586
3-chloro-N-[(E)-(4-fluoronaphthalen-1-yl)methylideneamino]-4-hydroxybenzamide
CID 59092067
3-chloro-N-[(E)-[4-[2-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethylamino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
CID 59092183
N-[(2-chloro-4-fluorophenyl)methyl]-4-[[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalene-1-carboxamide
CID 72514100
3-chloro-4-hydroxy-N-[[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]naphthalen-1-yl]methylideneamino]benzamide
CID 77301008
3-chloro-4-hydroxy-N-[(E)-[4-[(thiophen-2-ylmethylamino)methyl]naphthalen-1-yl]methylideneamino]benzamide
CID 59092688
4-[[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]-N-[2-(4-fluorophenyl)ethyl]naphthalene-1-carboxamide
CID 72513793
4-[[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalene-1-carboxylic acid
CID 67483815
3-chloro-N-[[4-[[1-(4-chlorophenyl)ethylamino]methyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
CID 72514241

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[4-[2-[2-(2,6-dichlorophenyl)ethylamino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide?
The IUPAC name of 3-chloro-N-[[4-[2-[2-(2,6-dichlorophenyl)ethylamino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide (CID 72514298) is 3-chloro-N-[[4-[2-[2-(2,6-dichlorophenyl)ethylamino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide.
What is the SMILES notation for 3-chloro-N-[[4-[2-[2-(2,6-dichlorophenyl)ethylamino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide?
The canonical SMILES for 3-chloro-N-[[4-[2-[2-(2,6-dichlorophenyl)ethylamino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide is O=C(Cc1ccc(C=NNC(=O)c2ccc(O)c(Cl)c2)c2ccccc12)NCCc1c(Cl)cccc1Cl.
What is the InChIKey of 3-chloro-N-[[4-[2-[2-(2,6-dichlorophenyl)ethylamino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide?
The InChIKey is MTVDFJPTUXSIOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22Cl3N3O3/c29-23-6-3-7-24(30)22(23)12-13-32-27(36)15-17-8-9-19(21-5-2-1-4-20(17)21)16-33-34-28(37)18-10-11-26(35)25(31)14-18/h1-11,14,16,35H,12-13,15H2,(H,32,36)(H,34,37).
What are the key properties of 3-chloro-N-[[4-[2-[2-(2,6-dichlorophenyl)ethylamino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide?
3-chloro-N-[[4-[2-[2-(2,6-dichlorophenyl)ethylamino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide has a molecular weight of 554.86 g/mol, XLogP of 6.17, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[4-[2-[2-(2,6-dichlorophenyl)ethylamino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide is sourced from PubChem (CID 72514298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).