3-chloro-N-[(E)-[4-[(3,5-difluorobenzoyl)amino]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide

C25H16ClF2N3O3 — CID 59092315

IUPAC3-chloro-N-[(E)-[4-[(3,5-difluorobenzoyl)amino]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
SMILESO=C(N/N=C/c1ccc(NC(=O)c2cc(F)cc(F)c2)c2ccccc12)c1ccc(O)c(Cl)c1
InChIInChI=1S/C25H16ClF2N3O3/c26-21-11-14(6-8-23(21)32)25(34)31-29-13-15-5-7-22(20-4-2-1-3-19(15)20)30-24(33)16-9-17(27)12-18(28)10-16/h1-13,32H,(H,30,33)(H,31,34)/b29-13+
InChIKeyDNSZGURIOWEVLL-VFLNYLIXSA-N
MW479.87 g/mol
LogP5.49
Rot. Bonds5

About 3-chloro-N-[(E)-[4-[(3,5-difluorobenzoyl)amino]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide

3-chloro-N-[(E)-[4-[(3,5-difluorobenzoyl)amino]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide (PubChem CID 59092315) has the molecular formula C25H16ClF2N3O3 and a molecular weight of 479.87 g/mol. Its IUPAC name is 3-chloro-N-[(E)-[4-[(3,5-difluorobenzoyl)amino]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide.

Molecular Properties

Compound Name3-chloro-N-[(E)-[4-[(3,5-difluorobenzoyl)amino]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
PubChem CID59092315
Molecular FormulaC25H16ClF2N3O3
Molecular Weight479.87 g/mol
Exact Mass479.08
IUPAC Name3-chloro-N-[(E)-[4-[(3,5-difluorobenzoyl)amino]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
SMILESO=C(N/N=C/c1ccc(NC(=O)c2cc(F)cc(F)c2)c2ccccc12)c1ccc(O)c(Cl)c1
InChIInChI=1S/C25H16ClF2N3O3/c26-21-11-14(6-8-23(21)32)25(34)31-29-13-15-5-7-22(20-4-2-1-3-19(15)20)30-24(33)16-9-17(27)12-18(28)10-16/h1-13,32H,(H,30,33)(H,31,34)/b29-13+
InChIKeyDNSZGURIOWEVLL-VFLNYLIXSA-N
XLogP5.49
TPSA90.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.87
LogP ≤ 55.49
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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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(E)-[4-[(3,5-difluorobenzoyl)amino]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide?
The IUPAC name of 3-chloro-N-[(E)-[4-[(3,5-difluorobenzoyl)amino]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide (CID 59092315) is 3-chloro-N-[(E)-[4-[(3,5-difluorobenzoyl)amino]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide.
What is the SMILES notation for 3-chloro-N-[(E)-[4-[(3,5-difluorobenzoyl)amino]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide?
The canonical SMILES for 3-chloro-N-[(E)-[4-[(3,5-difluorobenzoyl)amino]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide is O=C(N/N=C/c1ccc(NC(=O)c2cc(F)cc(F)c2)c2ccccc12)c1ccc(O)c(Cl)c1.
What is the InChIKey of 3-chloro-N-[(E)-[4-[(3,5-difluorobenzoyl)amino]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide?
The InChIKey is DNSZGURIOWEVLL-VFLNYLIXSA-N. The full InChI is InChI=1S/C25H16ClF2N3O3/c26-21-11-14(6-8-23(21)32)25(34)31-29-13-15-5-7-22(20-4-2-1-3-19(15)20)30-24(33)16-9-17(27)12-18(28)10-16/h1-13,32H,(H,30,33)(H,31,34)/b29-13+.
What are the key properties of 3-chloro-N-[(E)-[4-[(3,5-difluorobenzoyl)amino]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide?
3-chloro-N-[(E)-[4-[(3,5-difluorobenzoyl)amino]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide has a molecular weight of 479.87 g/mol, XLogP of 5.49, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(E)-[4-[(3,5-difluorobenzoyl)amino]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide is sourced from PubChem (CID 59092315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).