3-chloro-N-[[4-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide

C30H26ClFN4O3 — CID 77350613

IUPAC3-chloro-N-[[4-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
SMILESO=C(NN=Cc1ccc(CC(=O)N2CCN(c3ccccc3F)CC2)c2ccccc12)c1ccc(O)c(Cl)c1
InChIInChI=1S/C30H26ClFN4O3/c31-25-17-21(11-12-28(25)37)30(39)34-33-19-22-10-9-20(23-5-1-2-6-24(22)23)18-29(38)36-15-13-35(14-16-36)27-8-4-3-7-26(27)32/h1-12,17,19,37H,13-16,18H2,(H,34,39)
InChIKeyJZTGJWGJDGVLHX-UHFFFAOYSA-N
MW545.01 g/mol
LogP4.99
Rot. Bonds6

About 3-chloro-N-[[4-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide

3-chloro-N-[[4-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide (PubChem CID 77350613) has the molecular formula C30H26ClFN4O3 and a molecular weight of 545.01 g/mol. Its IUPAC name is 3-chloro-N-[[4-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide.

Molecular Properties

Compound Name3-chloro-N-[[4-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
PubChem CID77350613
Molecular FormulaC30H26ClFN4O3
Molecular Weight545.01 g/mol
Exact Mass544.17
IUPAC Name3-chloro-N-[[4-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
SMILESO=C(NN=Cc1ccc(CC(=O)N2CCN(c3ccccc3F)CC2)c2ccccc12)c1ccc(O)c(Cl)c1
InChIInChI=1S/C30H26ClFN4O3/c31-25-17-21(11-12-28(25)37)30(39)34-33-19-22-10-9-20(23-5-1-2-6-24(22)23)18-29(38)36-15-13-35(14-16-36)27-8-4-3-7-26(27)32/h1-12,17,19,37H,13-16,18H2,(H,34,39)
InChIKeyJZTGJWGJDGVLHX-UHFFFAOYSA-N
XLogP4.99
TPSA85.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.01
LogP ≤ 54.99
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

3-chloro-4-hydroxy-N-[[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]naphthalen-1-yl]methylideneamino]benzamide
CID 77301008
N-[[4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide
CID 77300983
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-[(E)-[4-[2-oxo-2-[2-(2-piperidin-1-ylethyl)piperidin-1-yl]ethyl]naphthalen-1-yl]methylideneamino]benzamide
CID 59092597
4-[[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalene-1-carboxylic acid
CID 67483815
3-chloro-4-hydroxy-N-[[4-(3-phenylprop-1-enyl)naphthalen-1-yl]methylideneamino]benzamide
CID 72513914
N-[(E)-[4-[2-[2-aminoethyl(cyclohexyl)amino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide
CID 87419185
tert-butyl 4-[2-[4-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalen-1-yl]oxyacetyl]piperazine-1-carboxylate
CID 59092417
tert-butyl 4-[2-[4-[[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalen-1-yl]oxyacetyl]piperazine-1-carboxylate
CID 72514403
N-[[4-(3-aminoprop-1-enyl)naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide
CID 72514389
3-chloro-4-hydroxy-N-[[5-(pyrrolidin-1-ylmethyl)naphthalen-1-yl]methylideneamino]benzamide
CID 72514526

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[4-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide?
The IUPAC name of 3-chloro-N-[[4-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide (CID 77350613) is 3-chloro-N-[[4-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide.
What is the SMILES notation for 3-chloro-N-[[4-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide?
The canonical SMILES for 3-chloro-N-[[4-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide is O=C(NN=Cc1ccc(CC(=O)N2CCN(c3ccccc3F)CC2)c2ccccc12)c1ccc(O)c(Cl)c1.
What is the InChIKey of 3-chloro-N-[[4-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide?
The InChIKey is JZTGJWGJDGVLHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClFN4O3/c31-25-17-21(11-12-28(25)37)30(39)34-33-19-22-10-9-20(23-5-1-2-6-24(22)23)18-29(38)36-15-13-35(14-16-36)27-8-4-3-7-26(27)32/h1-12,17,19,37H,13-16,18H2,(H,34,39).
What are the key properties of 3-chloro-N-[[4-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide?
3-chloro-N-[[4-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide has a molecular weight of 545.01 g/mol, XLogP of 4.99, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[4-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide is sourced from PubChem (CID 77350613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).