methyl 4-[4-[4-[[3-(2-acetamidoethyl)-1-benzofuran-5-yl]oxy]butoxy]phenyl]benzoate

C30H31NO6 — CID 69411543

IUPACmethyl 4-[4-[4-[[3-(2-acetamidoethyl)-1-benzofuran-5-yl]oxy]butoxy]phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(OCCCCOc3ccc4occ(CCNC(C)=O)c4c3)cc2)cc1
InChIInChI=1S/C30H31NO6/c1-21(32)31-16-15-25-20-37-29-14-13-27(19-28(25)29)36-18-4-3-17-35-26-11-9-23(10-12-26)22-5-7-24(8-6-22)30(33)34-2/h5-14,19-20H,3-4,15-18H2,1-2H3,(H,31,32)
InChIKeyVWDBORSFNMABIM-UHFFFAOYSA-N
MW501.58 g/mol
LogP5.80
Rot. Bonds12

About methyl 4-[4-[4-[[3-(2-acetamidoethyl)-1-benzofuran-5-yl]oxy]butoxy]phenyl]benzoate

methyl 4-[4-[4-[[3-(2-acetamidoethyl)-1-benzofuran-5-yl]oxy]butoxy]phenyl]benzoate (PubChem CID 69411543) has the molecular formula C30H31NO6 and a molecular weight of 501.58 g/mol. Its IUPAC name is methyl 4-[4-[4-[[3-(2-acetamidoethyl)-1-benzofuran-5-yl]oxy]butoxy]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-[4-[[3-(2-acetamidoethyl)-1-benzofuran-5-yl]oxy]butoxy]phenyl]benzoate
PubChem CID69411543
Molecular FormulaC30H31NO6
Molecular Weight501.58 g/mol
Exact Mass501.22
IUPAC Namemethyl 4-[4-[4-[[3-(2-acetamidoethyl)-1-benzofuran-5-yl]oxy]butoxy]phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(OCCCCOc3ccc4occ(CCNC(C)=O)c4c3)cc2)cc1
InChIInChI=1S/C30H31NO6/c1-21(32)31-16-15-25-20-37-29-14-13-27(19-28(25)29)36-18-4-3-17-35-26-11-9-23(10-12-26)22-5-7-24(8-6-22)30(33)34-2/h5-14,19-20H,3-4,15-18H2,1-2H3,(H,31,32)
InChIKeyVWDBORSFNMABIM-UHFFFAOYSA-N
XLogP5.80
TPSA87.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.58
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-[4-[4-[[3-(2-acetamidoethyl)-1-benzofuran-5-yl]oxy]butoxy]phenyl]benzoate with MolForge

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Related Compounds

3-(2-acetamidoethyl)-1-benzofuran-5-carboxylic acid
CID 69410961
methyl 4-(2-acetamidoethoxy)benzoate
CID 3104610
methyl 4-[4-(8-bromooctoxy)phenyl]benzoate
CID 21182253
N-[2-[7-(4-naphthalen-2-yloxybutoxy)naphthalen-1-yl]ethyl]acetamide
CID 90888260
methyl 4-[4-[(Z)-octadec-9-enoxy]phenyl]benzoate
CID 70012153
methyl 4-[4-[2-(4-pentoxyphenyl)ethynyl]phenyl]benzoate
CID 10023794
methyl 4-(4-oxopentoxy)benzoate
CID 67943009
methyl 4-[[[4-[4-(3-methoxypropoxy)phenyl]benzoyl]amino]carbamoyl]benzoate
CID 20655642
methyl 4-[4-(4-prop-2-enoyloxybutoxy)phenyl]benzoate
CID 58785395
N-[2-(7-propoxynaphthalen-1-yl)ethyl]acetamide
CID 10061753
N-[3-[5-[3-(2-acetamidoethyl)-2-[(3-methoxyphenyl)methyl]-1-benzothiophen-5-yl]-1-benzofuran-3-yl]propyl]acetamide
CID 18360740
N-[3-(4-methylphenoxy)propyl]acetamide
CID 58966904

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[4-[[3-(2-acetamidoethyl)-1-benzofuran-5-yl]oxy]butoxy]phenyl]benzoate?
The IUPAC name of methyl 4-[4-[4-[[3-(2-acetamidoethyl)-1-benzofuran-5-yl]oxy]butoxy]phenyl]benzoate (CID 69411543) is methyl 4-[4-[4-[[3-(2-acetamidoethyl)-1-benzofuran-5-yl]oxy]butoxy]phenyl]benzoate.
What is the SMILES notation for methyl 4-[4-[4-[[3-(2-acetamidoethyl)-1-benzofuran-5-yl]oxy]butoxy]phenyl]benzoate?
The canonical SMILES for methyl 4-[4-[4-[[3-(2-acetamidoethyl)-1-benzofuran-5-yl]oxy]butoxy]phenyl]benzoate is COC(=O)c1ccc(-c2ccc(OCCCCOc3ccc4occ(CCNC(C)=O)c4c3)cc2)cc1.
What is the InChIKey of methyl 4-[4-[4-[[3-(2-acetamidoethyl)-1-benzofuran-5-yl]oxy]butoxy]phenyl]benzoate?
The InChIKey is VWDBORSFNMABIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31NO6/c1-21(32)31-16-15-25-20-37-29-14-13-27(19-28(25)29)36-18-4-3-17-35-26-11-9-23(10-12-26)22-5-7-24(8-6-22)30(33)34-2/h5-14,19-20H,3-4,15-18H2,1-2H3,(H,31,32).
What are the key properties of methyl 4-[4-[4-[[3-(2-acetamidoethyl)-1-benzofuran-5-yl]oxy]butoxy]phenyl]benzoate?
methyl 4-[4-[4-[[3-(2-acetamidoethyl)-1-benzofuran-5-yl]oxy]butoxy]phenyl]benzoate has a molecular weight of 501.58 g/mol, XLogP of 5.80, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[4-[[3-(2-acetamidoethyl)-1-benzofuran-5-yl]oxy]butoxy]phenyl]benzoate is sourced from PubChem (CID 69411543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).