(5-methoxy-3-methyl-1-benzofuran-2-yl)-phenylmethanone;3-[[4-[[(5-methoxy-3-methyl-1-benzofuran-2-yl)-phenylmethyl]amino]benzoyl]-methylamino]propanoic acid

C45H42N2O8 — CID 66777360

IUPAC(5-methoxy-3-methyl-1-benzofuran-2-yl)-phenylmethanone;3-[[4-[[(5-methoxy-3-methyl-1-benzofuran-2-yl)-phenylmethyl]amino]benzoyl]-methylamino]propanoic acid
SMILESCOc1ccc2oc(C(=O)c3ccccc3)c(C)c2c1.COc1ccc2oc(C(Nc3ccc(C(=O)N(C)CCC(=O)O)cc3)c3ccccc3)c(C)c2c1
InChIInChI=1S/C28H28N2O5.C17H14O3/c1-18-23-17-22(34-3)13-14-24(23)35-27(18)26(19-7-5-4-6-8-19)29-21-11-9-20(10-12-21)28(33)30(2)16-15-25(31)32;1-11-14-10-13(19-2)8-9-15(14)20-17(11)16(18)12-6-4-3-5-7-12/h4-14,17,26,29H,15-16H2,1-3H3,(H,31,32);3-10H,1-2H3
InChIKeyGMWFSHBSVZWVNP-UHFFFAOYSA-N
MW738.84 g/mol
LogP9.48
Rot. Bonds12

About (5-methoxy-3-methyl-1-benzofuran-2-yl)-phenylmethanone;3-[[4-[[(5-methoxy-3-methyl-1-benzofuran-2-yl)-phenylmethyl]amino]benzoyl]-methylamino]propanoic acid

(5-methoxy-3-methyl-1-benzofuran-2-yl)-phenylmethanone;3-[[4-[[(5-methoxy-3-methyl-1-benzofuran-2-yl)-phenylmethyl]amino]benzoyl]-methylamino]propanoic acid (PubChem CID 66777360) has the molecular formula C45H42N2O8 and a molecular weight of 738.84 g/mol. Its IUPAC name is (5-methoxy-3-methyl-1-benzofuran-2-yl)-phenylmethanone;3-[[4-[[(5-methoxy-3-methyl-1-benzofuran-2-yl)-phenylmethyl]amino]benzoyl]-methylamino]propanoic acid.

Molecular Properties

Compound Name(5-methoxy-3-methyl-1-benzofuran-2-yl)-phenylmethanone;3-[[4-[[(5-methoxy-3-methyl-1-benzofuran-2-yl)-phenylmethyl]amino]benzoyl]-methylamino]propanoic acid
PubChem CID66777360
Molecular FormulaC45H42N2O8
Molecular Weight738.84 g/mol
Exact Mass738.29
IUPAC Name(5-methoxy-3-methyl-1-benzofuran-2-yl)-phenylmethanone;3-[[4-[[(5-methoxy-3-methyl-1-benzofuran-2-yl)-phenylmethyl]amino]benzoyl]-methylamino]propanoic acid
SMILESCOc1ccc2oc(C(=O)c3ccccc3)c(C)c2c1.COc1ccc2oc(C(Nc3ccc(C(=O)N(C)CCC(=O)O)cc3)c3ccccc3)c(C)c2c1
InChIInChI=1S/C28H28N2O5.C17H14O3/c1-18-23-17-22(34-3)13-14-24(23)35-27(18)26(19-7-5-4-6-8-19)29-21-11-9-20(10-12-21)28(33)30(2)16-15-25(31)32;1-11-14-10-13(19-2)8-9-15(14)20-17(11)16(18)12-6-4-3-5-7-12/h4-14,17,26,29H,15-16H2,1-3H3,(H,31,32);3-10H,1-2H3
InChIKeyGMWFSHBSVZWVNP-UHFFFAOYSA-N
XLogP9.48
TPSA131.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.84
LogP ≤ 59.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (5-methoxy-3-methyl-1-benzofuran-2-yl)-phenylmethanone;3-[[4-[[(5-methoxy-3-methyl-1-benzofuran-2-yl)-phenylmethyl]amino]benzoyl]-methylamino]propanoic acid with MolForge

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Launch Full Analysis

Related Compounds

3-[[4-[[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]amino]benzoyl]-methylamino]propanoic acid
CID 67490732
3-[[4-[[1-(5-bromo-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]amino]benzoyl]-methylamino]propanoic acid
CID 159635781
N'-benzoyl-5-methoxy-3-methyl-1-benzofuran-2-carbohydrazide
CID 51155700
3-[[4-[[cyclohexyl-[3-methyl-5-[(5-methyl-1,2-oxazol-3-yl)methoxy]-1-benzofuran-2-yl]methyl]amino]benzoyl]-methylamino]propanoic acid
CID 66777368
fluoro 3-[[4-[[cyclohexyl-(3-methyl-5-phenylmethoxy-1-benzofuran-2-yl)methyl]amino]benzoyl]-methylamino]propanoate
CID 143859259
5-methoxy-3-methyl-N'-phenyl-1-benzofuran-2-carbohydrazide
CID 78774610
3-[methyl-[4-[[2-methyl-1-[3-methyl-5-(3-methylsulfonylpropoxy)-1-benzofuran-2-yl]heptyl]amino]benzoyl]amino]propanoic acid
CID 67490717
3-[methyl-[4-[[2-methyl-1-[3-methyl-5-[(3-methyloxetan-3-yl)methoxy]-1-benzofuran-2-yl]heptyl]amino]benzoyl]amino]propanoic acid
CID 67490674
5-methoxy-N-[(2R)-2-methoxypropyl]-N,3-dimethyl-1-benzofuran-2-carboxamide
CID 51597039
N-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-5-methoxy-3-methyl-1-benzofuran-2-carboxamide
CID 52895585
3-[[4-[[1-[5-(3-methoxyphenyl)-2-methylfuran-3-yl]-3-methylbutyl]amino]benzoyl]-methylamino]propanoic acid
CID 59529401
N-(2-amino-2-oxo-1-phenylethyl)-5-methoxy-3-methyl-1-benzofuran-2-carboxamide
CID 47017553

Frequently Asked Questions

What is the IUPAC name of (5-methoxy-3-methyl-1-benzofuran-2-yl)-phenylmethanone;3-[[4-[[(5-methoxy-3-methyl-1-benzofuran-2-yl)-phenylmethyl]amino]benzoyl]-methylamino]propanoic acid?
The IUPAC name of (5-methoxy-3-methyl-1-benzofuran-2-yl)-phenylmethanone;3-[[4-[[(5-methoxy-3-methyl-1-benzofuran-2-yl)-phenylmethyl]amino]benzoyl]-methylamino]propanoic acid (CID 66777360) is (5-methoxy-3-methyl-1-benzofuran-2-yl)-phenylmethanone;3-[[4-[[(5-methoxy-3-methyl-1-benzofuran-2-yl)-phenylmethyl]amino]benzoyl]-methylamino]propanoic acid.
What is the SMILES notation for (5-methoxy-3-methyl-1-benzofuran-2-yl)-phenylmethanone;3-[[4-[[(5-methoxy-3-methyl-1-benzofuran-2-yl)-phenylmethyl]amino]benzoyl]-methylamino]propanoic acid?
The canonical SMILES for (5-methoxy-3-methyl-1-benzofuran-2-yl)-phenylmethanone;3-[[4-[[(5-methoxy-3-methyl-1-benzofuran-2-yl)-phenylmethyl]amino]benzoyl]-methylamino]propanoic acid is COc1ccc2oc(C(=O)c3ccccc3)c(C)c2c1.COc1ccc2oc(C(Nc3ccc(C(=O)N(C)CCC(=O)O)cc3)c3ccccc3)c(C)c2c1.
What is the InChIKey of (5-methoxy-3-methyl-1-benzofuran-2-yl)-phenylmethanone;3-[[4-[[(5-methoxy-3-methyl-1-benzofuran-2-yl)-phenylmethyl]amino]benzoyl]-methylamino]propanoic acid?
The InChIKey is GMWFSHBSVZWVNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O5.C17H14O3/c1-18-23-17-22(34-3)13-14-24(23)35-27(18)26(19-7-5-4-6-8-19)29-21-11-9-20(10-12-21)28(33)30(2)16-15-25(31)32;1-11-14-10-13(19-2)8-9-15(14)20-17(11)16(18)12-6-4-3-5-7-12/h4-14,17,26,29H,15-16H2,1-3H3,(H,31,32);3-10H,1-2H3.
What are the key properties of (5-methoxy-3-methyl-1-benzofuran-2-yl)-phenylmethanone;3-[[4-[[(5-methoxy-3-methyl-1-benzofuran-2-yl)-phenylmethyl]amino]benzoyl]-methylamino]propanoic acid?
(5-methoxy-3-methyl-1-benzofuran-2-yl)-phenylmethanone;3-[[4-[[(5-methoxy-3-methyl-1-benzofuran-2-yl)-phenylmethyl]amino]benzoyl]-methylamino]propanoic acid has a molecular weight of 738.84 g/mol, XLogP of 9.48, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methoxy-3-methyl-1-benzofuran-2-yl)-phenylmethanone;3-[[4-[[(5-methoxy-3-methyl-1-benzofuran-2-yl)-phenylmethyl]amino]benzoyl]-methylamino]propanoic acid is sourced from PubChem (CID 66777360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).