methyl 2-amino-4-[4-(3-amino-2,6-difluoro-4-formylphenoxy)butoxy]-3,5-difluorobenzoate

C19H18F4N2O5 — CID 162752336

IUPACmethyl 2-amino-4-[4-(3-amino-2,6-difluoro-4-formylphenoxy)butoxy]-3,5-difluorobenzoate
SMILESCOC(=O)c1cc(F)c(OCCCCOc2c(F)cc(C=O)c(N)c2F)c(F)c1N
InChIInChI=1S/C19H18F4N2O5/c1-28-19(27)10-7-12(21)18(14(23)16(10)25)30-5-3-2-4-29-17-11(20)6-9(8-26)15(24)13(17)22/h6-8H,2-5,24-25H2,1H3
InChIKeyLZDPRBIZHWSDNG-UHFFFAOYSA-N
MW430.35 g/mol
LogP3.24
Rot. Bonds9

About methyl 2-amino-4-[4-(3-amino-2,6-difluoro-4-formylphenoxy)butoxy]-3,5-difluorobenzoate

methyl 2-amino-4-[4-(3-amino-2,6-difluoro-4-formylphenoxy)butoxy]-3,5-difluorobenzoate (PubChem CID 162752336) has the molecular formula C19H18F4N2O5 and a molecular weight of 430.35 g/mol. Its IUPAC name is methyl 2-amino-4-[4-(3-amino-2,6-difluoro-4-formylphenoxy)butoxy]-3,5-difluorobenzoate.

Molecular Properties

Compound Namemethyl 2-amino-4-[4-(3-amino-2,6-difluoro-4-formylphenoxy)butoxy]-3,5-difluorobenzoate
PubChem CID162752336
Molecular FormulaC19H18F4N2O5
Molecular Weight430.35 g/mol
Exact Mass430.12
IUPAC Namemethyl 2-amino-4-[4-(3-amino-2,6-difluoro-4-formylphenoxy)butoxy]-3,5-difluorobenzoate
SMILESCOC(=O)c1cc(F)c(OCCCCOc2c(F)cc(C=O)c(N)c2F)c(F)c1N
InChIInChI=1S/C19H18F4N2O5/c1-28-19(27)10-7-12(21)18(14(23)16(10)25)30-5-3-2-4-29-17-11(20)6-9(8-26)15(24)13(17)22/h6-8H,2-5,24-25H2,1H3
InChIKeyLZDPRBIZHWSDNG-UHFFFAOYSA-N
XLogP3.24
TPSA113.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.35
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 2,4-diamino-5-(diethylamino)-3-fluorobenzoate
CID 147944654
methyl 2-fluoro-4-formyl-5-methylbenzoate
CID 90317126
dimethyl 2-dodecoxy-5-formylbenzene-1,3-dicarboxylate
CID 71407122
methyl 2,4-diamino-3-fluorobenzoate
CID 171030777
methyl 2-amino-3,4-difluorobenzoate
CID 22621156
methyl 4-amino-3-bromo-2-chloro-5-formylbenzoate
CID 139334042
3,5-difluoro-2-hexoxybenzaldehyde
CID 91657786
methyl 2,3-difluoro-5-formylbenzoate
CID 115021891
methyl 4-butoxy-3,5-difluorobenzoate
CID 118685930
methyl 2,4-diamino-3-fluoro-5-nitrosobenzoate
CID 90693301
methyl 2,4-diamino-5-fluorobenzoate
CID 171030778
2,3,5-trifluoro-4-(methoxymethoxy)benzaldehyde
CID 163233297

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-4-[4-(3-amino-2,6-difluoro-4-formylphenoxy)butoxy]-3,5-difluorobenzoate?
The IUPAC name of methyl 2-amino-4-[4-(3-amino-2,6-difluoro-4-formylphenoxy)butoxy]-3,5-difluorobenzoate (CID 162752336) is methyl 2-amino-4-[4-(3-amino-2,6-difluoro-4-formylphenoxy)butoxy]-3,5-difluorobenzoate.
What is the SMILES notation for methyl 2-amino-4-[4-(3-amino-2,6-difluoro-4-formylphenoxy)butoxy]-3,5-difluorobenzoate?
The canonical SMILES for methyl 2-amino-4-[4-(3-amino-2,6-difluoro-4-formylphenoxy)butoxy]-3,5-difluorobenzoate is COC(=O)c1cc(F)c(OCCCCOc2c(F)cc(C=O)c(N)c2F)c(F)c1N.
What is the InChIKey of methyl 2-amino-4-[4-(3-amino-2,6-difluoro-4-formylphenoxy)butoxy]-3,5-difluorobenzoate?
The InChIKey is LZDPRBIZHWSDNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F4N2O5/c1-28-19(27)10-7-12(21)18(14(23)16(10)25)30-5-3-2-4-29-17-11(20)6-9(8-26)15(24)13(17)22/h6-8H,2-5,24-25H2,1H3.
What are the key properties of methyl 2-amino-4-[4-(3-amino-2,6-difluoro-4-formylphenoxy)butoxy]-3,5-difluorobenzoate?
methyl 2-amino-4-[4-(3-amino-2,6-difluoro-4-formylphenoxy)butoxy]-3,5-difluorobenzoate has a molecular weight of 430.35 g/mol, XLogP of 3.24, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-4-[4-(3-amino-2,6-difluoro-4-formylphenoxy)butoxy]-3,5-difluorobenzoate is sourced from PubChem (CID 162752336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).