methyl 2-[N-acetyl-4-(3-phenylmethoxyphenoxy)anilino]-4-fluorobenzoate

C29H24FNO5 — CID 70258261

IUPACmethyl 2-[N-acetyl-4-(3-phenylmethoxyphenoxy)anilino]-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)cc1N(C(C)=O)c1ccc(Oc2cccc(OCc3ccccc3)c2)cc1
InChIInChI=1S/C29H24FNO5/c1-20(32)31(28-17-22(30)11-16-27(28)29(33)34-2)23-12-14-24(15-13-23)36-26-10-6-9-25(18-26)35-19-21-7-4-3-5-8-21/h3-18H,19H2,1-2H3
InChIKeyUUJWOMBNGXELDY-UHFFFAOYSA-N
MW485.51 g/mol
LogP6.67
Rot. Bonds8

About methyl 2-[N-acetyl-4-(3-phenylmethoxyphenoxy)anilino]-4-fluorobenzoate

methyl 2-[N-acetyl-4-(3-phenylmethoxyphenoxy)anilino]-4-fluorobenzoate (PubChem CID 70258261) has the molecular formula C29H24FNO5 and a molecular weight of 485.51 g/mol. Its IUPAC name is methyl 2-[N-acetyl-4-(3-phenylmethoxyphenoxy)anilino]-4-fluorobenzoate.

Molecular Properties

Compound Namemethyl 2-[N-acetyl-4-(3-phenylmethoxyphenoxy)anilino]-4-fluorobenzoate
PubChem CID70258261
Molecular FormulaC29H24FNO5
Molecular Weight485.51 g/mol
Exact Mass485.16
IUPAC Namemethyl 2-[N-acetyl-4-(3-phenylmethoxyphenoxy)anilino]-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)cc1N(C(C)=O)c1ccc(Oc2cccc(OCc3ccccc3)c2)cc1
InChIInChI=1S/C29H24FNO5/c1-20(32)31(28-17-22(30)11-16-27(28)29(33)34-2)23-12-14-24(15-13-23)36-26-10-6-9-25(18-26)35-19-21-7-4-3-5-8-21/h3-18H,19H2,1-2H3
InChIKeyUUJWOMBNGXELDY-UHFFFAOYSA-N
XLogP6.67
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.51
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-methyl-4-phenylmethoxybenzoate
CID 21194710
methyl 2-chloro-4-fluorobenzoate;methyl 2-chloro-4-phenoxybenzoate;phenol
CID 157480353
N-(5-fluoro-2-phenoxyphenyl)-N-[(5-methoxy-2-phenylmethoxyphenyl)methyl]acetamide
CID 59765851
methyl 2-methyl-4-phenylmethoxybenzoate;2-methyl-4-phenylmethoxybenzoic acid
CID 159295589
1-fluoro-4-[(3-phenylmethoxyphenoxy)methyl]benzene
CID 57107453
4-fluoro-2-(3-phenylmethoxyanilino)benzoic acid
CID 169410438
methyl 4-phenylmethoxy-2-(trifluoromethylsulfonyloxy)benzoate
CID 10739136
ethane;1-methyl-4-(3-phenylmethoxyphenoxy)benzene
CID 142197636
methyl 2-hydroxy-7-phenoxy-4-phenylmethoxyisoquinolin-2-ium-3-carboxylate
CID 177153484
methyl 2-(2-fluoro-4-phenylmethoxyphenyl)-2-oxoacetate
CID 170640428
methyl 2-ethyl-4-phenoxybenzoate
CID 154641333
2-methoxycarbonyl-4-phenoxybenzoic acid
CID 142601044

Frequently Asked Questions

What is the IUPAC name of methyl 2-[N-acetyl-4-(3-phenylmethoxyphenoxy)anilino]-4-fluorobenzoate?
The IUPAC name of methyl 2-[N-acetyl-4-(3-phenylmethoxyphenoxy)anilino]-4-fluorobenzoate (CID 70258261) is methyl 2-[N-acetyl-4-(3-phenylmethoxyphenoxy)anilino]-4-fluorobenzoate.
What is the SMILES notation for methyl 2-[N-acetyl-4-(3-phenylmethoxyphenoxy)anilino]-4-fluorobenzoate?
The canonical SMILES for methyl 2-[N-acetyl-4-(3-phenylmethoxyphenoxy)anilino]-4-fluorobenzoate is COC(=O)c1ccc(F)cc1N(C(C)=O)c1ccc(Oc2cccc(OCc3ccccc3)c2)cc1.
What is the InChIKey of methyl 2-[N-acetyl-4-(3-phenylmethoxyphenoxy)anilino]-4-fluorobenzoate?
The InChIKey is UUJWOMBNGXELDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24FNO5/c1-20(32)31(28-17-22(30)11-16-27(28)29(33)34-2)23-12-14-24(15-13-23)36-26-10-6-9-25(18-26)35-19-21-7-4-3-5-8-21/h3-18H,19H2,1-2H3.
What are the key properties of methyl 2-[N-acetyl-4-(3-phenylmethoxyphenoxy)anilino]-4-fluorobenzoate?
methyl 2-[N-acetyl-4-(3-phenylmethoxyphenoxy)anilino]-4-fluorobenzoate has a molecular weight of 485.51 g/mol, XLogP of 6.67, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[N-acetyl-4-(3-phenylmethoxyphenoxy)anilino]-4-fluorobenzoate is sourced from PubChem (CID 70258261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).