2-fluoro-N-[3-[[(E)-(4-pentoxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide

C26H26FN3O3 — CID 6876593

IUPAC2-fluoro-N-[3-[[(E)-(4-pentoxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide
SMILESCCCCCOc1ccc(/C=N/NC(=O)c2cccc(NC(=O)c3ccccc3F)c2)cc1
InChIInChI=1S/C26H26FN3O3/c1-2-3-6-16-33-22-14-12-19(13-15-22)18-28-30-25(31)20-8-7-9-21(17-20)29-26(32)23-10-4-5-11-24(23)27/h4-5,7-15,17-18H,2-3,6,16H2,1H3,(H,29,32)(H,30,31)/b28-18+
InChIKeyJGWKMUYFBRLXHH-MTDXEUNCSA-N
MW447.51 g/mol
LogP5.41
Rot. Bonds10

About 2-fluoro-N-[3-[[(E)-(4-pentoxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide

2-fluoro-N-[3-[[(E)-(4-pentoxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide (PubChem CID 6876593) has the molecular formula C26H26FN3O3 and a molecular weight of 447.51 g/mol. Its IUPAC name is 2-fluoro-N-[3-[[(E)-(4-pentoxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[3-[[(E)-(4-pentoxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide
PubChem CID6876593
Molecular FormulaC26H26FN3O3
Molecular Weight447.51 g/mol
Exact Mass447.20
IUPAC Name2-fluoro-N-[3-[[(E)-(4-pentoxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide
SMILESCCCCCOc1ccc(/C=N/NC(=O)c2cccc(NC(=O)c3ccccc3F)c2)cc1
InChIInChI=1S/C26H26FN3O3/c1-2-3-6-16-33-22-14-12-19(13-15-22)18-28-30-25(31)20-8-7-9-21(17-20)29-26(32)23-10-4-5-11-24(23)27/h4-5,7-15,17-18H,2-3,6,16H2,1H3,(H,29,32)(H,30,31)/b28-18+
InChIKeyJGWKMUYFBRLXHH-MTDXEUNCSA-N
XLogP5.41
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.51
LogP ≤ 55.41
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

3-fluoro-N-[(4-heptoxyphenyl)methylideneamino]benzamide
CID 3886255
2-fluoro-N-(3-hexoxyphenyl)benzamide
CID 17094825
2-[(4-fluorobenzoyl)amino]-N-[(4-heptoxyphenyl)methylideneamino]benzamide
CID 3671539
N-[3-[[(3-bromophenyl)methylideneamino]carbamoyl]phenyl]-2-fluorobenzamide
CID 4913995
3-nitro-N-[(Z)-(4-pentoxyphenyl)methylideneamino]benzamide
CID 7676203
2-chloro-N-[(Z)-(4-pentoxyphenyl)methylideneamino]benzamide
CID 7782249
N-[[4-[3-(dimethylamino)propoxy]phenyl]methylideneamino]-3-(propanoylamino)benzamide
CID 6736148
[4-[(Z)-[(2-fluorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-butoxybenzoate
CID 6029142
[4-[[(3-bromobenzoyl)hydrazinylidene]methyl]phenyl] 2-fluorobenzoate
CID 3344650
2-pentoxy-N-[3-(phenylcarbamoyl)phenyl]benzamide
CID 54781200
N-(3-carbamoylphenyl)-2-pentoxybenzamide
CID 26160536
3-(heptanoylamino)-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]benzamide
CID 45109011

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[3-[[(E)-(4-pentoxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide?
The IUPAC name of 2-fluoro-N-[3-[[(E)-(4-pentoxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide (CID 6876593) is 2-fluoro-N-[3-[[(E)-(4-pentoxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide.
What is the SMILES notation for 2-fluoro-N-[3-[[(E)-(4-pentoxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide?
The canonical SMILES for 2-fluoro-N-[3-[[(E)-(4-pentoxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide is CCCCCOc1ccc(/C=N/NC(=O)c2cccc(NC(=O)c3ccccc3F)c2)cc1.
What is the InChIKey of 2-fluoro-N-[3-[[(E)-(4-pentoxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide?
The InChIKey is JGWKMUYFBRLXHH-MTDXEUNCSA-N. The full InChI is InChI=1S/C26H26FN3O3/c1-2-3-6-16-33-22-14-12-19(13-15-22)18-28-30-25(31)20-8-7-9-21(17-20)29-26(32)23-10-4-5-11-24(23)27/h4-5,7-15,17-18H,2-3,6,16H2,1H3,(H,29,32)(H,30,31)/b28-18+.
What are the key properties of 2-fluoro-N-[3-[[(E)-(4-pentoxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide?
2-fluoro-N-[3-[[(E)-(4-pentoxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide has a molecular weight of 447.51 g/mol, XLogP of 5.41, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[3-[[(E)-(4-pentoxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide is sourced from PubChem (CID 6876593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).