methyl 4-(2-but-3-enoxyethylamino)-2,3-difluorobenzoate

C14H17F2NO3 — CID 106404797

IUPACmethyl 4-(2-but-3-enoxyethylamino)-2,3-difluorobenzoate
SMILESC=CCCOCCNc1ccc(C(=O)OC)c(F)c1F
InChIInChI=1S/C14H17F2NO3/c1-3-4-8-20-9-7-17-11-6-5-10(14(18)19-2)12(15)13(11)16/h3,5-6,17H,1,4,7-9H2,2H3
InChIKeyXHCFCGHRXGKDAI-UHFFFAOYSA-N
MW285.29 g/mol
LogP2.76
Rot. Bonds8

About methyl 4-(2-but-3-enoxyethylamino)-2,3-difluorobenzoate

methyl 4-(2-but-3-enoxyethylamino)-2,3-difluorobenzoate (PubChem CID 106404797) has the molecular formula C14H17F2NO3 and a molecular weight of 285.29 g/mol. Its IUPAC name is methyl 4-(2-but-3-enoxyethylamino)-2,3-difluorobenzoate.

Molecular Properties

Compound Namemethyl 4-(2-but-3-enoxyethylamino)-2,3-difluorobenzoate
PubChem CID106404797
Molecular FormulaC14H17F2NO3
Molecular Weight285.29 g/mol
Exact Mass285.12
IUPAC Namemethyl 4-(2-but-3-enoxyethylamino)-2,3-difluorobenzoate
SMILESC=CCCOCCNc1ccc(C(=O)OC)c(F)c1F
InChIInChI=1S/C14H17F2NO3/c1-3-4-8-20-9-7-17-11-6-5-10(14(18)19-2)12(15)13(11)16/h3,5-6,17H,1,4,7-9H2,2H3
InChIKeyXHCFCGHRXGKDAI-UHFFFAOYSA-N
XLogP2.76
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.29
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 4914
Padimate-O
CID 30541
Benzonatate
CID 7699
Tetracaine
CID 5411
Procaine Hydrochloride
CID 5795
Butacaine
CID 2480
Tetracaine Hydrochloride
CID 8695
Ethyl N-ethylanthranilate
CID 61980
Dimethocaine
CID 7177
Ethyl 4-((2-(1-piperidinyl)acetyl)amino)benzoate
CID 3300
Benzoic acid, 4-(dimethylamino)-, pentyl ester
CID 26890
Ethyl 4-(dimethylamino)benzoate
CID 25127

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-but-3-enoxyethylamino)-2,3-difluorobenzoate?
The IUPAC name of methyl 4-(2-but-3-enoxyethylamino)-2,3-difluorobenzoate (CID 106404797) is methyl 4-(2-but-3-enoxyethylamino)-2,3-difluorobenzoate.
What is the SMILES notation for methyl 4-(2-but-3-enoxyethylamino)-2,3-difluorobenzoate?
The canonical SMILES for methyl 4-(2-but-3-enoxyethylamino)-2,3-difluorobenzoate is C=CCCOCCNc1ccc(C(=O)OC)c(F)c1F.
What is the InChIKey of methyl 4-(2-but-3-enoxyethylamino)-2,3-difluorobenzoate?
The InChIKey is XHCFCGHRXGKDAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO3/c1-3-4-8-20-9-7-17-11-6-5-10(14(18)19-2)12(15)13(11)16/h3,5-6,17H,1,4,7-9H2,2H3.
What are the key properties of methyl 4-(2-but-3-enoxyethylamino)-2,3-difluorobenzoate?
methyl 4-(2-but-3-enoxyethylamino)-2,3-difluorobenzoate has a molecular weight of 285.29 g/mol, XLogP of 2.76, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-but-3-enoxyethylamino)-2,3-difluorobenzoate is sourced from PubChem (CID 106404797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).