3-chloro-4-hydroxy-N-[[4-(1-hydroxy-3-methylbutyl)naphthalen-1-yl]methylideneamino]benzamide

C23H23ClN2O3 — CID 72514584

IUPAC3-chloro-4-hydroxy-N-[[4-(1-hydroxy-3-methylbutyl)naphthalen-1-yl]methylideneamino]benzamide
SMILESCC(C)CC(O)c1ccc(C=NNC(=O)c2ccc(O)c(Cl)c2)c2ccccc12
InChIInChI=1S/C23H23ClN2O3/c1-14(2)11-22(28)19-9-7-16(17-5-3-4-6-18(17)19)13-25-26-23(29)15-8-10-21(27)20(24)12-15/h3-10,12-14,22,27-28H,11H2,1-2H3,(H,26,29)
InChIKeyXTKHIYURTQQBRN-UHFFFAOYSA-N
MW410.90 g/mol
LogP5.04
Rot. Bonds6

About 3-chloro-4-hydroxy-N-[[4-(1-hydroxy-3-methylbutyl)naphthalen-1-yl]methylideneamino]benzamide

3-chloro-4-hydroxy-N-[[4-(1-hydroxy-3-methylbutyl)naphthalen-1-yl]methylideneamino]benzamide (PubChem CID 72514584) has the molecular formula C23H23ClN2O3 and a molecular weight of 410.90 g/mol. Its IUPAC name is 3-chloro-4-hydroxy-N-[[4-(1-hydroxy-3-methylbutyl)naphthalen-1-yl]methylideneamino]benzamide.

Molecular Properties

Compound Name3-chloro-4-hydroxy-N-[[4-(1-hydroxy-3-methylbutyl)naphthalen-1-yl]methylideneamino]benzamide
PubChem CID72514584
Molecular FormulaC23H23ClN2O3
Molecular Weight410.90 g/mol
Exact Mass410.14
IUPAC Name3-chloro-4-hydroxy-N-[[4-(1-hydroxy-3-methylbutyl)naphthalen-1-yl]methylideneamino]benzamide
SMILESCC(C)CC(O)c1ccc(C=NNC(=O)c2ccc(O)c(Cl)c2)c2ccccc12
InChIInChI=1S/C23H23ClN2O3/c1-14(2)11-22(28)19-9-7-16(17-5-3-4-6-18(17)19)13-25-26-23(29)15-8-10-21(27)20(24)12-15/h3-10,12-14,22,27-28H,11H2,1-2H3,(H,26,29)
InChIKeyXTKHIYURTQQBRN-UHFFFAOYSA-N
XLogP5.04
TPSA81.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.90
LogP ≤ 55.04
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-cyano-4-hydroxy-N-[(E)-[4-(1-hydroxy-3-methylbutyl)naphthalen-1-yl]methylideneamino]benzamide
CID 59091935
3-chloro-N-[(E)-(4-fluoronaphthalen-1-yl)methylideneamino]-4-hydroxybenzamide
CID 59092067
4-[[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalene-1-carboxylic acid
CID 67483815
N-[[4-(3-aminoprop-1-enyl)naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide
CID 72514389
ethyl 2-[[4-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalen-1-yl]-methoxycarbonylamino]-4-methylpentanoate
CID 87416915
3-chloro-4-hydroxy-N-[(E)-[4-(4-propan-2-ylphenoxy)naphthalen-1-yl]methylideneamino]benzamide
CID 59091617
[4-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalen-1-yl]methyl N-propan-2-ylcarbamate
CID 59092077
4-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]-N-(2-hydroxy-2-phenylethyl)-N-methylnaphthalene-1-carboxamide
CID 59091707
3-chloro-4-hydroxy-N-[[4-(3-phenylprop-1-enyl)naphthalen-1-yl]methylideneamino]benzamide
CID 72513914
3-chloro-N-[[4-[[1-(4-chlorophenyl)ethylamino]methyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
CID 72514241
3-chloro-N-[[4-[3-(diethylamino)-3-oxoprop-1-enyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
CID 72514360
3-chloro-4-hydroxy-N-[(E)-[4-(2-hydroxyethoxy)naphthalen-1-yl]methylideneamino]benzamide
CID 59092381

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-hydroxy-N-[[4-(1-hydroxy-3-methylbutyl)naphthalen-1-yl]methylideneamino]benzamide?
The IUPAC name of 3-chloro-4-hydroxy-N-[[4-(1-hydroxy-3-methylbutyl)naphthalen-1-yl]methylideneamino]benzamide (CID 72514584) is 3-chloro-4-hydroxy-N-[[4-(1-hydroxy-3-methylbutyl)naphthalen-1-yl]methylideneamino]benzamide.
What is the SMILES notation for 3-chloro-4-hydroxy-N-[[4-(1-hydroxy-3-methylbutyl)naphthalen-1-yl]methylideneamino]benzamide?
The canonical SMILES for 3-chloro-4-hydroxy-N-[[4-(1-hydroxy-3-methylbutyl)naphthalen-1-yl]methylideneamino]benzamide is CC(C)CC(O)c1ccc(C=NNC(=O)c2ccc(O)c(Cl)c2)c2ccccc12.
What is the InChIKey of 3-chloro-4-hydroxy-N-[[4-(1-hydroxy-3-methylbutyl)naphthalen-1-yl]methylideneamino]benzamide?
The InChIKey is XTKHIYURTQQBRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN2O3/c1-14(2)11-22(28)19-9-7-16(17-5-3-4-6-18(17)19)13-25-26-23(29)15-8-10-21(27)20(24)12-15/h3-10,12-14,22,27-28H,11H2,1-2H3,(H,26,29).
What are the key properties of 3-chloro-4-hydroxy-N-[[4-(1-hydroxy-3-methylbutyl)naphthalen-1-yl]methylideneamino]benzamide?
3-chloro-4-hydroxy-N-[[4-(1-hydroxy-3-methylbutyl)naphthalen-1-yl]methylideneamino]benzamide has a molecular weight of 410.90 g/mol, XLogP of 5.04, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-hydroxy-N-[[4-(1-hydroxy-3-methylbutyl)naphthalen-1-yl]methylideneamino]benzamide is sourced from PubChem (CID 72514584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).