methyl 4-[[1-(3-methyl-1-benzofuran-2-yl)-2-phenoxyethyl]amino]benzoate

C25H23NO4 — CID 66778197

IUPACmethyl 4-[[1-(3-methyl-1-benzofuran-2-yl)-2-phenoxyethyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(COc2ccccc2)c2oc3ccccc3c2C)cc1
InChIInChI=1S/C25H23NO4/c1-17-21-10-6-7-11-23(21)30-24(17)22(16-29-20-8-4-3-5-9-20)26-19-14-12-18(13-15-19)25(27)28-2/h3-15,22,26H,16H2,1-2H3
InChIKeyHHFAXHCMAXBJQU-UHFFFAOYSA-N
MW401.46 g/mol
LogP5.76
Rot. Bonds7

About methyl 4-[[1-(3-methyl-1-benzofuran-2-yl)-2-phenoxyethyl]amino]benzoate

methyl 4-[[1-(3-methyl-1-benzofuran-2-yl)-2-phenoxyethyl]amino]benzoate (PubChem CID 66778197) has the molecular formula C25H23NO4 and a molecular weight of 401.46 g/mol. Its IUPAC name is methyl 4-[[1-(3-methyl-1-benzofuran-2-yl)-2-phenoxyethyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[1-(3-methyl-1-benzofuran-2-yl)-2-phenoxyethyl]amino]benzoate
PubChem CID66778197
Molecular FormulaC25H23NO4
Molecular Weight401.46 g/mol
Exact Mass401.16
IUPAC Namemethyl 4-[[1-(3-methyl-1-benzofuran-2-yl)-2-phenoxyethyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(COc2ccccc2)c2oc3ccccc3c2C)cc1
InChIInChI=1S/C25H23NO4/c1-17-21-10-6-7-11-23(21)30-24(17)22(16-29-20-8-4-3-5-9-20)26-19-14-12-18(13-15-19)25(27)28-2/h3-15,22,26H,16H2,1-2H3
InChIKeyHHFAXHCMAXBJQU-UHFFFAOYSA-N
XLogP5.76
TPSA60.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.46
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[1-(3-methyl-1-benzofuran-2-yl)-2-phenoxyethyl]amino]benzoate with MolForge

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Related Compounds

methyl 4-[[1-(3-methyl-1-benzofuran-2-yl)-2-phenoxyethylidene]amino]benzoate
CID 170986291
(4-ethoxyphenyl)-(3-methyl-1-benzofuran-2-yl)methanone
CID 28880617
methyl 4-(3-bromo-2-phenylpropoxy)benzoate
CID 65016525
methyl 4-[(1R)-1-anilino-2-phenylethyl]benzoate
CID 146163527
methyl 4-[(2-phenoxyacetyl)carbamothioylamino]benzoate
CID 692113
(4-methoxycarbonylphenyl)-triphenylphosphanium
CID 19810472
methyl dibenzofuran-2-carboxylate
CID 3702628
methyl 4-(1-phenylethylamino)benzoate
CID 43217232
methyl 4-(2-amino-1-anilino-2-oxoethyl)benzoate
CID 61005608
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-3-(phenoxymethyl)-1-benzofuran-2-carboxamide
CID 26904052
3-methyl-N'-[2-(2-phenoxyethoxy)benzoyl]-1-benzofuran-2-carbohydrazide
CID 27685461
2-methoxy-3-[(3-methyl-1-benzofuran-2-carbonyl)amino]propanoic acid
CID 106108095

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[1-(3-methyl-1-benzofuran-2-yl)-2-phenoxyethyl]amino]benzoate?
The IUPAC name of methyl 4-[[1-(3-methyl-1-benzofuran-2-yl)-2-phenoxyethyl]amino]benzoate (CID 66778197) is methyl 4-[[1-(3-methyl-1-benzofuran-2-yl)-2-phenoxyethyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[1-(3-methyl-1-benzofuran-2-yl)-2-phenoxyethyl]amino]benzoate?
The canonical SMILES for methyl 4-[[1-(3-methyl-1-benzofuran-2-yl)-2-phenoxyethyl]amino]benzoate is COC(=O)c1ccc(NC(COc2ccccc2)c2oc3ccccc3c2C)cc1.
What is the InChIKey of methyl 4-[[1-(3-methyl-1-benzofuran-2-yl)-2-phenoxyethyl]amino]benzoate?
The InChIKey is HHFAXHCMAXBJQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO4/c1-17-21-10-6-7-11-23(21)30-24(17)22(16-29-20-8-4-3-5-9-20)26-19-14-12-18(13-15-19)25(27)28-2/h3-15,22,26H,16H2,1-2H3.
What are the key properties of methyl 4-[[1-(3-methyl-1-benzofuran-2-yl)-2-phenoxyethyl]amino]benzoate?
methyl 4-[[1-(3-methyl-1-benzofuran-2-yl)-2-phenoxyethyl]amino]benzoate has a molecular weight of 401.46 g/mol, XLogP of 5.76, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[1-(3-methyl-1-benzofuran-2-yl)-2-phenoxyethyl]amino]benzoate is sourced from PubChem (CID 66778197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).