2-[2-[[1-[3-(1-fluoro-2-phenylethenoxy)phenyl]ethylideneamino]oxymethyl]phenyl]-3-methoxypropanamide

C27H27FN2O4 — CID 173469814

IUPAC2-[2-[[1-[3-(1-fluoro-2-phenylethenoxy)phenyl]ethylideneamino]oxymethyl]phenyl]-3-methoxypropanamide
SMILESCOCC(C(N)=O)c1ccccc1CON=C(C)c1cccc(OC(F)=Cc2ccccc2)c1
InChIInChI=1S/C27H27FN2O4/c1-19(30-33-17-22-11-6-7-14-24(22)25(18-32-2)27(29)31)21-12-8-13-23(16-21)34-26(28)15-20-9-4-3-5-10-20/h3-16,25H,17-18H2,1-2H3,(H2,29,31)
InChIKeyKGVWGVTXIDZLCS-UHFFFAOYSA-N
MW462.52 g/mol
LogP5.19
Rot. Bonds11

About 2-[2-[[1-[3-(1-fluoro-2-phenylethenoxy)phenyl]ethylideneamino]oxymethyl]phenyl]-3-methoxypropanamide

2-[2-[[1-[3-(1-fluoro-2-phenylethenoxy)phenyl]ethylideneamino]oxymethyl]phenyl]-3-methoxypropanamide (PubChem CID 173469814) has the molecular formula C27H27FN2O4 and a molecular weight of 462.52 g/mol. Its IUPAC name is 2-[2-[[1-[3-(1-fluoro-2-phenylethenoxy)phenyl]ethylideneamino]oxymethyl]phenyl]-3-methoxypropanamide.

Molecular Properties

Compound Name2-[2-[[1-[3-(1-fluoro-2-phenylethenoxy)phenyl]ethylideneamino]oxymethyl]phenyl]-3-methoxypropanamide
PubChem CID173469814
Molecular FormulaC27H27FN2O4
Molecular Weight462.52 g/mol
Exact Mass462.20
IUPAC Name2-[2-[[1-[3-(1-fluoro-2-phenylethenoxy)phenyl]ethylideneamino]oxymethyl]phenyl]-3-methoxypropanamide
SMILESCOCC(C(N)=O)c1ccccc1CON=C(C)c1cccc(OC(F)=Cc2ccccc2)c1
InChIInChI=1S/C27H27FN2O4/c1-19(30-33-17-22-11-6-7-14-24(22)25(18-32-2)27(29)31)21-12-8-13-23(16-21)34-26(28)15-20-9-4-3-5-10-20/h3-16,25H,17-18H2,1-2H3,(H2,29,31)
InChIKeyKGVWGVTXIDZLCS-UHFFFAOYSA-N
XLogP5.19
TPSA83.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.52
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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

(E)-1-[3-[(E)-1-fluoro-2-phenylethenoxy]phenyl]-N-phenylmethoxyethanimine
CID 141415035
methyl (E)-2-[2-[[(E)-1-[3-(1-fluoro-2-phenylethenoxy)phenyl]ethylideneamino]oxymethyl]phenyl]-3-methoxyprop-2-enoate
CID 172940524
2-[2-[[[1-[3-(1-fluoro-2-phenylethenoxy)phenyl]-2-iodoethylidene]amino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide
CID 173138833
2-[2-[[1-[3-[(E)-1-fluoro-2-phenylethenoxy]phenyl]ethenylamino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide
CID 173055897
[3-[(E)-1-phenylprop-1-en-2-yl]phenyl] acetate
CID 132605863
(2E)-2-[2-[[1-[3-(2-chloro-2-fluoroethenyl)phenyl]ethylideneamino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide
CID 87569029
3-(C-methyl-N-phenylmethoxycarbonimidoyl)benzaldehyde
CID 73433317
methyl 2-[2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetate
CID 85447593
3-(C-methyl-N-phenylmethoxycarbonimidoyl)benzonitrile
CID 73433324
2-(methoxyamino)-2-[2-[[(E)-1-(3-methoxyphenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-N-methylacetamide
CID 166818352
[3-[N-(2-methoxy-2-oxoethoxy)-C-methylcarbonimidoyl]phenyl] 4-(diaminomethylideneamino)benzoate
CID 54237877
methyl N-methyl-N-[2-methyl-6-[[(E)-1-phenylethylideneamino]oxymethyl]phenyl]carbamate
CID 20667670

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[1-[3-(1-fluoro-2-phenylethenoxy)phenyl]ethylideneamino]oxymethyl]phenyl]-3-methoxypropanamide?
The IUPAC name of 2-[2-[[1-[3-(1-fluoro-2-phenylethenoxy)phenyl]ethylideneamino]oxymethyl]phenyl]-3-methoxypropanamide (CID 173469814) is 2-[2-[[1-[3-(1-fluoro-2-phenylethenoxy)phenyl]ethylideneamino]oxymethyl]phenyl]-3-methoxypropanamide.
What is the SMILES notation for 2-[2-[[1-[3-(1-fluoro-2-phenylethenoxy)phenyl]ethylideneamino]oxymethyl]phenyl]-3-methoxypropanamide?
The canonical SMILES for 2-[2-[[1-[3-(1-fluoro-2-phenylethenoxy)phenyl]ethylideneamino]oxymethyl]phenyl]-3-methoxypropanamide is COCC(C(N)=O)c1ccccc1CON=C(C)c1cccc(OC(F)=Cc2ccccc2)c1.
What is the InChIKey of 2-[2-[[1-[3-(1-fluoro-2-phenylethenoxy)phenyl]ethylideneamino]oxymethyl]phenyl]-3-methoxypropanamide?
The InChIKey is KGVWGVTXIDZLCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN2O4/c1-19(30-33-17-22-11-6-7-14-24(22)25(18-32-2)27(29)31)21-12-8-13-23(16-21)34-26(28)15-20-9-4-3-5-10-20/h3-16,25H,17-18H2,1-2H3,(H2,29,31).
What are the key properties of 2-[2-[[1-[3-(1-fluoro-2-phenylethenoxy)phenyl]ethylideneamino]oxymethyl]phenyl]-3-methoxypropanamide?
2-[2-[[1-[3-(1-fluoro-2-phenylethenoxy)phenyl]ethylideneamino]oxymethyl]phenyl]-3-methoxypropanamide has a molecular weight of 462.52 g/mol, XLogP of 5.19, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[1-[3-(1-fluoro-2-phenylethenoxy)phenyl]ethylideneamino]oxymethyl]phenyl]-3-methoxypropanamide is sourced from PubChem (CID 173469814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).