methyl 2-[5-amino-3-(6-aminonaphthalen-2-yl)-4-fluoro-2-methoxyphenyl]-2-methylpropanoate

C22H23FN2O3 — CID 144982457

IUPACmethyl 2-[5-amino-3-(6-aminonaphthalen-2-yl)-4-fluoro-2-methoxyphenyl]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)c1cc(N)c(F)c(-c2ccc3cc(N)ccc3c2)c1OC
InChIInChI=1S/C22H23FN2O3/c1-22(2,21(26)28-4)16-11-17(25)19(23)18(20(16)27-3)14-6-5-13-10-15(24)8-7-12(13)9-14/h5-11H,24-25H2,1-4H3
InChIKeyQKDYRRBPXKUXLK-UHFFFAOYSA-N
MW382.44 g/mol
LogP4.27
Rot. Bonds4

About methyl 2-[5-amino-3-(6-aminonaphthalen-2-yl)-4-fluoro-2-methoxyphenyl]-2-methylpropanoate

methyl 2-[5-amino-3-(6-aminonaphthalen-2-yl)-4-fluoro-2-methoxyphenyl]-2-methylpropanoate (PubChem CID 144982457) has the molecular formula C22H23FN2O3 and a molecular weight of 382.44 g/mol. Its IUPAC name is methyl 2-[5-amino-3-(6-aminonaphthalen-2-yl)-4-fluoro-2-methoxyphenyl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-[5-amino-3-(6-aminonaphthalen-2-yl)-4-fluoro-2-methoxyphenyl]-2-methylpropanoate
PubChem CID144982457
Molecular FormulaC22H23FN2O3
Molecular Weight382.44 g/mol
Exact Mass382.17
IUPAC Namemethyl 2-[5-amino-3-(6-aminonaphthalen-2-yl)-4-fluoro-2-methoxyphenyl]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)c1cc(N)c(F)c(-c2ccc3cc(N)ccc3c2)c1OC
InChIInChI=1S/C22H23FN2O3/c1-22(2,21(26)28-4)16-11-17(25)19(23)18(20(16)27-3)14-6-5-13-10-15(24)8-7-12(13)9-14/h5-11H,24-25H2,1-4H3
InChIKeyQKDYRRBPXKUXLK-UHFFFAOYSA-N
XLogP4.27
TPSA87.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(6-Amino-2,3-difluoronaphthalen-1-yl) 4-methylcyclohexane-1-carboxylate
CID 141950386
Methyl 6-amino-2-oxobenzo[h]chromene-4-carboxylate
CID 139218983
Methyl 2-[4-fluoro-2-methoxy-3-[6-(methylamino)naphthalen-2-yl]-5-nitrophenyl]-2-methylpropanoate
CID 144982389
Methyl 2-[3-(6-aminonaphthalen-2-yl)-4-fluoro-2-methoxy-5-(methylcarbamoylamino)phenyl]-2-methylpropanoate
CID 144982517
Methyl 4-(7-aminonaphth-1-ylmethyl)-3-methoxybenzoate
CID 19906387
8-[(2-Methoxy-4-methoxycarbonylphenyl)methyl]naphthalene-2-diazonium
CID 19906394
Methanethiol;methoxymethane;methyl 2-[4-fluoro-2-methoxy-3-[6-(methylamino)naphthalen-2-yl]-5-nitrophenyl]-2-methylpropanoate
CID 144982388
(Z)-1-methoxyprop-1-ene;methyl 2-[3-(6-aminonaphthalen-2-yl)-4-fluoro-2-methoxy-5-(methylcarbamoylamino)phenyl]-2-methylpropanoate
CID 144982516
Ethyl 2-[2-[2-[5-(3-aminophenyl)-2-methylphenyl]prop-2-enoxy]phenyl]acetate
CID 156725208
Methyl 6-amino-4-phenylmethoxynaphthalene-2-carboxylate
CID 164005642
Methyl 4-amino-8-methoxynaphthalene-1-carboxylate
CID 11085617

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-amino-3-(6-aminonaphthalen-2-yl)-4-fluoro-2-methoxyphenyl]-2-methylpropanoate?
The IUPAC name of methyl 2-[5-amino-3-(6-aminonaphthalen-2-yl)-4-fluoro-2-methoxyphenyl]-2-methylpropanoate (CID 144982457) is methyl 2-[5-amino-3-(6-aminonaphthalen-2-yl)-4-fluoro-2-methoxyphenyl]-2-methylpropanoate.
What is the SMILES notation for methyl 2-[5-amino-3-(6-aminonaphthalen-2-yl)-4-fluoro-2-methoxyphenyl]-2-methylpropanoate?
The canonical SMILES for methyl 2-[5-amino-3-(6-aminonaphthalen-2-yl)-4-fluoro-2-methoxyphenyl]-2-methylpropanoate is COC(=O)C(C)(C)c1cc(N)c(F)c(-c2ccc3cc(N)ccc3c2)c1OC.
What is the InChIKey of methyl 2-[5-amino-3-(6-aminonaphthalen-2-yl)-4-fluoro-2-methoxyphenyl]-2-methylpropanoate?
The InChIKey is QKDYRRBPXKUXLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O3/c1-22(2,21(26)28-4)16-11-17(25)19(23)18(20(16)27-3)14-6-5-13-10-15(24)8-7-12(13)9-14/h5-11H,24-25H2,1-4H3.
What are the key properties of methyl 2-[5-amino-3-(6-aminonaphthalen-2-yl)-4-fluoro-2-methoxyphenyl]-2-methylpropanoate?
methyl 2-[5-amino-3-(6-aminonaphthalen-2-yl)-4-fluoro-2-methoxyphenyl]-2-methylpropanoate has a molecular weight of 382.44 g/mol, XLogP of 4.27, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-amino-3-(6-aminonaphthalen-2-yl)-4-fluoro-2-methoxyphenyl]-2-methylpropanoate is sourced from PubChem (CID 144982457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).