methyl 2-amino-5-[3-(3-carbamoyl-2,6-difluorophenyl)propoxy]-4-methoxybenzoate

C19H20F2N2O5 — CID 175533308

IUPACmethyl 2-amino-5-[3-(3-carbamoyl-2,6-difluorophenyl)propoxy]-4-methoxybenzoate
SMILESCOC(=O)c1cc(OCCCc2c(F)ccc(C(N)=O)c2F)c(OC)cc1N
InChIInChI=1S/C19H20F2N2O5/c1-26-15-9-14(22)12(19(25)27-2)8-16(15)28-7-3-4-10-13(20)6-5-11(17(10)21)18(23)24/h5-6,8-9H,3-4,7,22H2,1-2H3,(H2,23,24)
InChIKeyBQEIKUJEZTWKAU-UHFFFAOYSA-N
MW394.37 g/mol
LogP2.45
Rot. Bonds8

About methyl 2-amino-5-[3-(3-carbamoyl-2,6-difluorophenyl)propoxy]-4-methoxybenzoate

methyl 2-amino-5-[3-(3-carbamoyl-2,6-difluorophenyl)propoxy]-4-methoxybenzoate (PubChem CID 175533308) has the molecular formula C19H20F2N2O5 and a molecular weight of 394.37 g/mol. Its IUPAC name is methyl 2-amino-5-[3-(3-carbamoyl-2,6-difluorophenyl)propoxy]-4-methoxybenzoate.

Molecular Properties

Compound Namemethyl 2-amino-5-[3-(3-carbamoyl-2,6-difluorophenyl)propoxy]-4-methoxybenzoate
PubChem CID175533308
Molecular FormulaC19H20F2N2O5
Molecular Weight394.37 g/mol
Exact Mass394.13
IUPAC Namemethyl 2-amino-5-[3-(3-carbamoyl-2,6-difluorophenyl)propoxy]-4-methoxybenzoate
SMILESCOC(=O)c1cc(OCCCc2c(F)ccc(C(N)=O)c2F)c(OC)cc1N
InChIInChI=1S/C19H20F2N2O5/c1-26-15-9-14(22)12(19(25)27-2)8-16(15)28-7-3-4-10-13(20)6-5-11(17(10)21)18(23)24/h5-6,8-9H,3-4,7,22H2,1-2H3,(H2,23,24)
InChIKeyBQEIKUJEZTWKAU-UHFFFAOYSA-N
XLogP2.45
TPSA113.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.37
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-amino-5-methoxy-4-(2-methoxyethoxy)benzoate
CID 66876535
methyl 3-amino-7-(3-chloropropoxy)-6-methoxynaphthalene-2-carboxylate
CID 10936217
methyl 2-amino-4-[4-(3-amino-4-methylphenoxy)butoxy]-5-fluorobenzoate
CID 162752368
ethyl 2-amino-4-(3-chloropropoxy)-5-methoxybenzoate
CID 23033019
methyl 2-amino-4-methoxy-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoate
CID 164580250
dimethyl 4-methoxy-5-(2-methoxyethoxy)benzene-1,2-dicarboxylate
CID 59569387
methyl 5-[3-(3-carbamoyl-4-methoxyphenyl)propoxy]-4-methoxy-2-nitrobenzoate
CID 175533317
methyl 2,5-diamino-4-methoxybenzoate
CID 171030789
methyl 2-fluoro-4,5-dimethoxybenzoate
CID 86155175
2-amino-4-methoxy-5-pentoxybenzoic acid
CID 43380063
(3,4-dimethoxyphenyl)-(2,3,4-trifluorophenyl)methanone
CID 62963923
4-amino-5-fluoro-2-methoxybenzamide
CID 124706175

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-5-[3-(3-carbamoyl-2,6-difluorophenyl)propoxy]-4-methoxybenzoate?
The IUPAC name of methyl 2-amino-5-[3-(3-carbamoyl-2,6-difluorophenyl)propoxy]-4-methoxybenzoate (CID 175533308) is methyl 2-amino-5-[3-(3-carbamoyl-2,6-difluorophenyl)propoxy]-4-methoxybenzoate.
What is the SMILES notation for methyl 2-amino-5-[3-(3-carbamoyl-2,6-difluorophenyl)propoxy]-4-methoxybenzoate?
The canonical SMILES for methyl 2-amino-5-[3-(3-carbamoyl-2,6-difluorophenyl)propoxy]-4-methoxybenzoate is COC(=O)c1cc(OCCCc2c(F)ccc(C(N)=O)c2F)c(OC)cc1N.
What is the InChIKey of methyl 2-amino-5-[3-(3-carbamoyl-2,6-difluorophenyl)propoxy]-4-methoxybenzoate?
The InChIKey is BQEIKUJEZTWKAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2N2O5/c1-26-15-9-14(22)12(19(25)27-2)8-16(15)28-7-3-4-10-13(20)6-5-11(17(10)21)18(23)24/h5-6,8-9H,3-4,7,22H2,1-2H3,(H2,23,24).
What are the key properties of methyl 2-amino-5-[3-(3-carbamoyl-2,6-difluorophenyl)propoxy]-4-methoxybenzoate?
methyl 2-amino-5-[3-(3-carbamoyl-2,6-difluorophenyl)propoxy]-4-methoxybenzoate has a molecular weight of 394.37 g/mol, XLogP of 2.45, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-5-[3-(3-carbamoyl-2,6-difluorophenyl)propoxy]-4-methoxybenzoate is sourced from PubChem (CID 175533308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).