(3-fluorophenyl)methyl 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzoate

C23H19F2NO5 — CID 18229658

IUPAC(3-fluorophenyl)methyl 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzoate
SMILESCOc1cc(C(=O)OCc2cccc(F)c2)ccc1OCC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C23H19F2NO5/c1-29-21-12-16(23(28)31-13-15-3-2-4-18(25)11-15)5-10-20(21)30-14-22(27)26-19-8-6-17(24)7-9-19/h2-12H,13-14H2,1H3,(H,26,27)
InChIKeyOWBKVXLXIKYKCT-UHFFFAOYSA-N
MW427.40 g/mol
LogP4.35
Rot. Bonds8

About (3-fluorophenyl)methyl 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzoate

(3-fluorophenyl)methyl 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzoate (PubChem CID 18229658) has the molecular formula C23H19F2NO5 and a molecular weight of 427.40 g/mol. Its IUPAC name is (3-fluorophenyl)methyl 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzoate.

Molecular Properties

Compound Name(3-fluorophenyl)methyl 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzoate
PubChem CID18229658
Molecular FormulaC23H19F2NO5
Molecular Weight427.40 g/mol
Exact Mass427.12
IUPAC Name(3-fluorophenyl)methyl 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzoate
SMILESCOc1cc(C(=O)OCc2cccc(F)c2)ccc1OCC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C23H19F2NO5/c1-29-21-12-16(23(28)31-13-15-3-2-4-18(25)11-15)5-10-20(21)30-14-22(27)26-19-8-6-17(24)7-9-19/h2-12H,13-14H2,1H3,(H,26,27)
InChIKeyOWBKVXLXIKYKCT-UHFFFAOYSA-N
XLogP4.35
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.40
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-chloroanilino)-2-oxoethyl] 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzoate
CID 25439557
(3-fluorophenyl)methyl 4-[2-(3-methoxyanilino)-2-oxoethoxy]benzoate
CID 16538887
[2-(4-fluoroanilino)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 2501342
[2-oxo-2-(prop-2-enylamino)ethyl] 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzoate
CID 18074118
N-benzyl-4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzamide
CID 4798347
2-(1,3-dioxoisoindol-2-yl)ethyl 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzoate
CID 2124108
N'-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]propanediamide
CID 22137941
(2-anilino-2-oxoethyl) 3-methoxy-4-phenylmethoxybenzoate
CID 7196850
(3-fluorophenyl)methyl 4-[(4-methoxybenzoyl)amino]benzoate
CID 2224729
N-(3,4-dimethylphenyl)-4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzamide
CID 8744099
2-[4-(anilinomethyl)-2-methoxyphenoxy]-N-(4-fluorophenyl)acetamide
CID 3917191
[1-(cyclopentylamino)-1-oxopropan-2-yl] 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzoate
CID 42969107

Frequently Asked Questions

What is the IUPAC name of (3-fluorophenyl)methyl 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzoate?
The IUPAC name of (3-fluorophenyl)methyl 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzoate (CID 18229658) is (3-fluorophenyl)methyl 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzoate.
What is the SMILES notation for (3-fluorophenyl)methyl 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzoate?
The canonical SMILES for (3-fluorophenyl)methyl 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzoate is COc1cc(C(=O)OCc2cccc(F)c2)ccc1OCC(=O)Nc1ccc(F)cc1.
What is the InChIKey of (3-fluorophenyl)methyl 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzoate?
The InChIKey is OWBKVXLXIKYKCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F2NO5/c1-29-21-12-16(23(28)31-13-15-3-2-4-18(25)11-15)5-10-20(21)30-14-22(27)26-19-8-6-17(24)7-9-19/h2-12H,13-14H2,1H3,(H,26,27).
What are the key properties of (3-fluorophenyl)methyl 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzoate?
(3-fluorophenyl)methyl 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzoate has a molecular weight of 427.40 g/mol, XLogP of 4.35, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorophenyl)methyl 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzoate is sourced from PubChem (CID 18229658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).