methyl 2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylfuran-3-carbonyl]amino]-3-phenylpropanoate

C24H23NO6 — CID 2956971

IUPACmethyl 2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylfuran-3-carbonyl]amino]-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)NC(=O)c1cc(-c2ccc3c(c2)OCCO3)oc1C
InChIInChI=1S/C24H23NO6/c1-15-18(14-21(31-15)17-8-9-20-22(13-17)30-11-10-29-20)23(26)25-19(24(27)28-2)12-16-6-4-3-5-7-16/h3-9,13-14,19H,10-12H2,1-2H3,(H,25,26)
InChIKeyNGYGMEYRETYGRI-UHFFFAOYSA-N
MW421.45 g/mol
LogP3.54
Rot. Bonds6

About methyl 2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylfuran-3-carbonyl]amino]-3-phenylpropanoate

methyl 2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylfuran-3-carbonyl]amino]-3-phenylpropanoate (PubChem CID 2956971) has the molecular formula C24H23NO6 and a molecular weight of 421.45 g/mol. Its IUPAC name is methyl 2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylfuran-3-carbonyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylfuran-3-carbonyl]amino]-3-phenylpropanoate
PubChem CID2956971
Molecular FormulaC24H23NO6
Molecular Weight421.45 g/mol
Exact Mass421.15
IUPAC Namemethyl 2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylfuran-3-carbonyl]amino]-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)NC(=O)c1cc(-c2ccc3c(c2)OCCO3)oc1C
InChIInChI=1S/C24H23NO6/c1-15-18(14-21(31-15)17-8-9-20-22(13-17)30-11-10-29-20)23(26)25-19(24(27)28-2)12-16-6-4-3-5-7-16/h3-9,13-14,19H,10-12H2,1-2H3,(H,25,26)
InChIKeyNGYGMEYRETYGRI-UHFFFAOYSA-N
XLogP3.54
TPSA87.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylfuran-3-carbonyl]amino]-3-phenylpropanoate with MolForge

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Related Compounds

Methyl 2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-3-(4-hydroxyphenyl)propanoate
CID 16331625
N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-3-furoyl]glycine
CID 900800
[2-(Furan-2-ylmethylamino)-2-oxoethyl] 3,4-diethoxybenzoate
CID 2352576
N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-3-furoyl]phenylalanine
CID 3157212
N-{[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylfuran-3-yl]carbonyl}glutamic acid
CID 648220
2-[[[5-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-methyl-3-furanyl]-oxomethyl]amino]pentanedioic acid dimethyl ester
CID 652367
2-{[5-(3,4-Dimethoxy-phenyl)-2-methyl-furan-3-carbonyl]-amino}-3-methyl-butyric acid
CID 655924
[2-(Furan-2-ylmethylamino)-2-oxoethyl] 3,4-dimethoxybenzoate
CID 2355594
[2-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-[(2-ethoxybenzoyl)amino]acetate
CID 2997590
[2-(Benzylamino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2998520
[2-Oxo-2-(1-phenylethylamino)ethyl] 3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoate
CID 4442239
[2-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-[(4-methoxybenzoyl)amino]acetate
CID 5237384

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylfuran-3-carbonyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl 2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylfuran-3-carbonyl]amino]-3-phenylpropanoate (CID 2956971) is methyl 2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylfuran-3-carbonyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl 2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylfuran-3-carbonyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl 2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylfuran-3-carbonyl]amino]-3-phenylpropanoate is COC(=O)C(Cc1ccccc1)NC(=O)c1cc(-c2ccc3c(c2)OCCO3)oc1C.
What is the InChIKey of methyl 2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylfuran-3-carbonyl]amino]-3-phenylpropanoate?
The InChIKey is NGYGMEYRETYGRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO6/c1-15-18(14-21(31-15)17-8-9-20-22(13-17)30-11-10-29-20)23(26)25-19(24(27)28-2)12-16-6-4-3-5-7-16/h3-9,13-14,19H,10-12H2,1-2H3,(H,25,26).
What are the key properties of methyl 2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylfuran-3-carbonyl]amino]-3-phenylpropanoate?
methyl 2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylfuran-3-carbonyl]amino]-3-phenylpropanoate has a molecular weight of 421.45 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylfuran-3-carbonyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 2956971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).