3-ethoxy-N-[(E)-[2-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-phenylmethoxybenzamide

C31H28FN3O5 — CID 126385200

IUPAC3-ethoxy-N-[(E)-[2-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-phenylmethoxybenzamide
SMILESCCOc1cc(C(=O)N/N=C/c2ccccc2OCC(=O)Nc2ccccc2F)ccc1OCc1ccccc1
InChIInChI=1S/C31H28FN3O5/c1-2-38-29-18-23(16-17-28(29)39-20-22-10-4-3-5-11-22)31(37)35-33-19-24-12-6-9-15-27(24)40-21-30(36)34-26-14-8-7-13-25(26)32/h3-19H,2,20-21H2,1H3,(H,34,36)(H,35,37)/b33-19+
InChIKeyOOERAGAEYAUYEF-HNSNBQBZSA-N
MW541.58 g/mol
LogP5.58
Rot. Bonds12

About 3-ethoxy-N-[(E)-[2-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-phenylmethoxybenzamide

3-ethoxy-N-[(E)-[2-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-phenylmethoxybenzamide (PubChem CID 126385200) has the molecular formula C31H28FN3O5 and a molecular weight of 541.58 g/mol. Its IUPAC name is 3-ethoxy-N-[(E)-[2-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-phenylmethoxybenzamide.

Molecular Properties

Compound Name3-ethoxy-N-[(E)-[2-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-phenylmethoxybenzamide
PubChem CID126385200
Molecular FormulaC31H28FN3O5
Molecular Weight541.58 g/mol
Exact Mass541.20
IUPAC Name3-ethoxy-N-[(E)-[2-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-phenylmethoxybenzamide
SMILESCCOc1cc(C(=O)N/N=C/c2ccccc2OCC(=O)Nc2ccccc2F)ccc1OCc1ccccc1
InChIInChI=1S/C31H28FN3O5/c1-2-38-29-18-23(16-17-28(29)39-20-22-10-4-3-5-11-22)31(37)35-33-19-24-12-6-9-15-27(24)40-21-30(36)34-26-14-8-7-13-25(26)32/h3-19H,2,20-21H2,1H3,(H,34,36)(H,35,37)/b33-19+
InChIKeyOOERAGAEYAUYEF-HNSNBQBZSA-N
XLogP5.58
TPSA98.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.58
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

N-[(E)-[2-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide
CID 126264393
3-ethoxy-N-[(E)-[2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-phenylmethoxybenzamide
CID 126322808
3-ethoxy-4-methoxy-N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]benzamide
CID 126322287
N-[[3-ethoxy-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-methylbenzamide
CID 5137778
N-[(E)-[2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide
CID 126325115
N-[(E)-[2-(2-anilino-2-oxoethoxy)phenyl]methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide
CID 126329120
2-[4-bromo-2-[(E)-[(3-ethoxy-4-phenylmethoxybenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 126324032
3-ethoxy-N-[(E)-[2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-4-propoxybenzamide
CID 126324746
N-[(E)-[2-(2-amino-2-oxoethoxy)-5-bromophenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide
CID 126274129
3-ethoxy-N-[(E)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-phenylmethoxybenzamide
CID 126327983
N-[(E)-[4-(2-anilino-2-oxoethoxy)-3-chlorophenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide
CID 126269635
N-[(E)-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide
CID 126273066

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-N-[(E)-[2-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-phenylmethoxybenzamide?
The IUPAC name of 3-ethoxy-N-[(E)-[2-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-phenylmethoxybenzamide (CID 126385200) is 3-ethoxy-N-[(E)-[2-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-phenylmethoxybenzamide.
What is the SMILES notation for 3-ethoxy-N-[(E)-[2-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-phenylmethoxybenzamide?
The canonical SMILES for 3-ethoxy-N-[(E)-[2-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-phenylmethoxybenzamide is CCOc1cc(C(=O)N/N=C/c2ccccc2OCC(=O)Nc2ccccc2F)ccc1OCc1ccccc1.
What is the InChIKey of 3-ethoxy-N-[(E)-[2-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-phenylmethoxybenzamide?
The InChIKey is OOERAGAEYAUYEF-HNSNBQBZSA-N. The full InChI is InChI=1S/C31H28FN3O5/c1-2-38-29-18-23(16-17-28(29)39-20-22-10-4-3-5-11-22)31(37)35-33-19-24-12-6-9-15-27(24)40-21-30(36)34-26-14-8-7-13-25(26)32/h3-19H,2,20-21H2,1H3,(H,34,36)(H,35,37)/b33-19+.
What are the key properties of 3-ethoxy-N-[(E)-[2-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-phenylmethoxybenzamide?
3-ethoxy-N-[(E)-[2-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-phenylmethoxybenzamide has a molecular weight of 541.58 g/mol, XLogP of 5.58, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-N-[(E)-[2-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-phenylmethoxybenzamide is sourced from PubChem (CID 126385200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).