2-[(4-fluorobenzoyl)amino]-N-[(4-heptoxyphenyl)methylideneamino]benzamide

C28H30FN3O3 — CID 3671539

IUPAC2-[(4-fluorobenzoyl)amino]-N-[(4-heptoxyphenyl)methylideneamino]benzamide
SMILESCCCCCCCOc1ccc(C=NNC(=O)c2ccccc2NC(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C28H30FN3O3/c1-2-3-4-5-8-19-35-24-17-11-21(12-18-24)20-30-32-28(34)25-9-6-7-10-26(25)31-27(33)22-13-15-23(29)16-14-22/h6-7,9-18,20H,2-5,8,19H2,1H3,(H,31,33)(H,32,34)
InChIKeyAZFUFQRABUYIKO-UHFFFAOYSA-N
MW475.56 g/mol
LogP6.19
Rot. Bonds12

About 2-[(4-fluorobenzoyl)amino]-N-[(4-heptoxyphenyl)methylideneamino]benzamide

2-[(4-fluorobenzoyl)amino]-N-[(4-heptoxyphenyl)methylideneamino]benzamide (PubChem CID 3671539) has the molecular formula C28H30FN3O3 and a molecular weight of 475.56 g/mol. Its IUPAC name is 2-[(4-fluorobenzoyl)amino]-N-[(4-heptoxyphenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name2-[(4-fluorobenzoyl)amino]-N-[(4-heptoxyphenyl)methylideneamino]benzamide
PubChem CID3671539
Molecular FormulaC28H30FN3O3
Molecular Weight475.56 g/mol
Exact Mass475.23
IUPAC Name2-[(4-fluorobenzoyl)amino]-N-[(4-heptoxyphenyl)methylideneamino]benzamide
SMILESCCCCCCCOc1ccc(C=NNC(=O)c2ccccc2NC(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C28H30FN3O3/c1-2-3-4-5-8-19-35-24-17-11-21(12-18-24)20-30-32-28(34)25-9-6-7-10-26(25)31-27(33)22-13-15-23(29)16-14-22/h6-7,9-18,20H,2-5,8,19H2,1H3,(H,31,33)(H,32,34)
InChIKeyAZFUFQRABUYIKO-UHFFFAOYSA-N
XLogP6.19
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.56
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Related Compounds

2-[(4-fluorobenzoyl)amino]-N-[(E)-(4-methylphenyl)methylideneamino]benzamide
CID 23107441
3-fluoro-N-[(4-heptoxyphenyl)methylideneamino]benzamide
CID 3886255
2-chloro-N-[(Z)-(4-pentoxyphenyl)methylideneamino]benzamide
CID 7782249
N-[(4-bromophenyl)methylideneamino]-4-hexoxybenzamide
CID 4930486
2-[(4-methoxybenzoyl)amino]-N-[(4-methoxyphenyl)methylideneamino]benzamide
CID 4614561
N-ethyl-2-[(4-hexoxybenzoyl)amino]benzamide
CID 4933761
4-[(4-ethoxyphenoxy)methyl]-N-[(4-hexoxyphenyl)methylideneamino]benzamide
CID 4541932
2-fluoro-N-[3-[[(E)-(4-pentoxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide
CID 6876593
4-propoxy-N-[(E)-(4-propoxyphenyl)methylideneamino]benzamide
CID 133169717
N-[(E)-(4-hexoxyphenyl)methylideneamino]-2-pyrrol-1-ylbenzamide
CID 6908234
N-[(4-octoxyphenyl)methylideneamino]-1H-indole-3-carboxamide
CID 2329565
[4-[(Z)-[(4-butoxybenzoyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 6298562

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorobenzoyl)amino]-N-[(4-heptoxyphenyl)methylideneamino]benzamide?
The IUPAC name of 2-[(4-fluorobenzoyl)amino]-N-[(4-heptoxyphenyl)methylideneamino]benzamide (CID 3671539) is 2-[(4-fluorobenzoyl)amino]-N-[(4-heptoxyphenyl)methylideneamino]benzamide.
What is the SMILES notation for 2-[(4-fluorobenzoyl)amino]-N-[(4-heptoxyphenyl)methylideneamino]benzamide?
The canonical SMILES for 2-[(4-fluorobenzoyl)amino]-N-[(4-heptoxyphenyl)methylideneamino]benzamide is CCCCCCCOc1ccc(C=NNC(=O)c2ccccc2NC(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of 2-[(4-fluorobenzoyl)amino]-N-[(4-heptoxyphenyl)methylideneamino]benzamide?
The InChIKey is AZFUFQRABUYIKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN3O3/c1-2-3-4-5-8-19-35-24-17-11-21(12-18-24)20-30-32-28(34)25-9-6-7-10-26(25)31-27(33)22-13-15-23(29)16-14-22/h6-7,9-18,20H,2-5,8,19H2,1H3,(H,31,33)(H,32,34).
What are the key properties of 2-[(4-fluorobenzoyl)amino]-N-[(4-heptoxyphenyl)methylideneamino]benzamide?
2-[(4-fluorobenzoyl)amino]-N-[(4-heptoxyphenyl)methylideneamino]benzamide has a molecular weight of 475.56 g/mol, XLogP of 6.19, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorobenzoyl)amino]-N-[(4-heptoxyphenyl)methylideneamino]benzamide is sourced from PubChem (CID 3671539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).