3-chloro-N-[(E)-[4-[2-[2-(4-fluoroanilino)ethylamino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide

C28H24ClFN4O3 — CID 59092039

IUPAC3-chloro-N-[(E)-[4-[2-[2-(4-fluoroanilino)ethylamino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
SMILESO=C(Cc1ccc(/C=N/NC(=O)c2ccc(O)c(Cl)c2)c2ccccc12)NCCNc1ccc(F)cc1
InChIInChI=1S/C28H24ClFN4O3/c29-25-15-19(7-12-26(25)35)28(37)34-33-17-20-6-5-18(23-3-1-2-4-24(20)23)16-27(36)32-14-13-31-22-10-8-21(30)9-11-22/h1-12,15,17,31,35H,13-14,16H2,(H,32,36)(H,34,37)/b33-17+
InChIKeySNKYCWZDFOWTMV-ATZGPIRCSA-N
MW518.98 g/mol
LogP4.87
Rot. Bonds9

About 3-chloro-N-[(E)-[4-[2-[2-(4-fluoroanilino)ethylamino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide

3-chloro-N-[(E)-[4-[2-[2-(4-fluoroanilino)ethylamino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide (PubChem CID 59092039) has the molecular formula C28H24ClFN4O3 and a molecular weight of 518.98 g/mol. Its IUPAC name is 3-chloro-N-[(E)-[4-[2-[2-(4-fluoroanilino)ethylamino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide.

Molecular Properties

Compound Name3-chloro-N-[(E)-[4-[2-[2-(4-fluoroanilino)ethylamino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
PubChem CID59092039
Molecular FormulaC28H24ClFN4O3
Molecular Weight518.98 g/mol
Exact Mass518.15
IUPAC Name3-chloro-N-[(E)-[4-[2-[2-(4-fluoroanilino)ethylamino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
SMILESO=C(Cc1ccc(/C=N/NC(=O)c2ccc(O)c(Cl)c2)c2ccccc12)NCCNc1ccc(F)cc1
InChIInChI=1S/C28H24ClFN4O3/c29-25-15-19(7-12-26(25)35)28(37)34-33-17-20-6-5-18(23-3-1-2-4-24(20)23)16-27(36)32-14-13-31-22-10-8-21(30)9-11-22/h1-12,15,17,31,35H,13-14,16H2,(H,32,36)(H,34,37)/b33-17+
InChIKeySNKYCWZDFOWTMV-ATZGPIRCSA-N
XLogP4.87
TPSA102.82 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.98
LogP ≤ 54.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(E)-[4-[2-[2-(4-fluoroanilino)ethylamino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide?
The IUPAC name of 3-chloro-N-[(E)-[4-[2-[2-(4-fluoroanilino)ethylamino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide (CID 59092039) is 3-chloro-N-[(E)-[4-[2-[2-(4-fluoroanilino)ethylamino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide.
What is the SMILES notation for 3-chloro-N-[(E)-[4-[2-[2-(4-fluoroanilino)ethylamino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide?
The canonical SMILES for 3-chloro-N-[(E)-[4-[2-[2-(4-fluoroanilino)ethylamino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide is O=C(Cc1ccc(/C=N/NC(=O)c2ccc(O)c(Cl)c2)c2ccccc12)NCCNc1ccc(F)cc1.
What is the InChIKey of 3-chloro-N-[(E)-[4-[2-[2-(4-fluoroanilino)ethylamino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide?
The InChIKey is SNKYCWZDFOWTMV-ATZGPIRCSA-N. The full InChI is InChI=1S/C28H24ClFN4O3/c29-25-15-19(7-12-26(25)35)28(37)34-33-17-20-6-5-18(23-3-1-2-4-24(20)23)16-27(36)32-14-13-31-22-10-8-21(30)9-11-22/h1-12,15,17,31,35H,13-14,16H2,(H,32,36)(H,34,37)/b33-17+.
What are the key properties of 3-chloro-N-[(E)-[4-[2-[2-(4-fluoroanilino)ethylamino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide?
3-chloro-N-[(E)-[4-[2-[2-(4-fluoroanilino)ethylamino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide has a molecular weight of 518.98 g/mol, XLogP of 4.87, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(E)-[4-[2-[2-(4-fluoroanilino)ethylamino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide is sourced from PubChem (CID 59092039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).