butyl 4-(2,3-dihydro-1-benzofuran-5-carbonylamino)benzoate

C20H21NO4 — CID 46586124

IUPACbutyl 4-(2,3-dihydro-1-benzofuran-5-carbonylamino)benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)c2ccc3c(c2)CCO3)cc1
InChIInChI=1S/C20H21NO4/c1-2-3-11-25-20(23)14-4-7-17(8-5-14)21-19(22)16-6-9-18-15(13-16)10-12-24-18/h4-9,13H,2-3,10-12H2,1H3,(H,21,22)
InChIKeyCRSPWNZGBFELCR-UHFFFAOYSA-N
MW339.39 g/mol
LogP3.83
Rot. Bonds6

About butyl 4-(2,3-dihydro-1-benzofuran-5-carbonylamino)benzoate

butyl 4-(2,3-dihydro-1-benzofuran-5-carbonylamino)benzoate (PubChem CID 46586124) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is butyl 4-(2,3-dihydro-1-benzofuran-5-carbonylamino)benzoate.

Molecular Properties

Compound Namebutyl 4-(2,3-dihydro-1-benzofuran-5-carbonylamino)benzoate
PubChem CID46586124
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Namebutyl 4-(2,3-dihydro-1-benzofuran-5-carbonylamino)benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)c2ccc3c(c2)CCO3)cc1
InChIInChI=1S/C20H21NO4/c1-2-3-11-25-20(23)14-4-7-17(8-5-14)21-19(22)16-6-9-18-15(13-16)10-12-24-18/h4-9,13H,2-3,10-12H2,1H3,(H,21,22)
InChIKeyCRSPWNZGBFELCR-UHFFFAOYSA-N
XLogP3.83
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(2-amino-2-oxoethyl)phenyl]-2,3-dihydro-1-benzofuran-5-carboxamide
CID 31862131
N-(2,3-dihydro-1-benzofuran-5-yl)-4-ethoxybenzamide
CID 38558658
butyl 4-[(3,4-diethoxybenzoyl)amino]benzoate
CID 100534622
butyl 4-[(4-iodobenzoyl)amino]benzoate
CID 2164958
N-[4-(2-bromoethyl)phenyl]-2,3-dihydro-1-benzofuran-5-carboxamide
CID 114310163
N-[4-(1-methylpiperidin-4-yl)oxyphenyl]-2,3-dihydro-1-benzofuran-5-carboxamide
CID 131890028
butyl 4-[(3-chloro-4-methoxybenzoyl)amino]benzoate
CID 44871422
pentyl 4-[(4-hexoxybenzoyl)amino]benzoate
CID 19170775
N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2,3-dihydro-1-benzofuran-5-carboxamide
CID 55663526
butyl 4-[[3-(morpholin-4-ylmethyl)benzoyl]amino]benzoate
CID 46764701
butyl 4-[(4-methyl-3-nitrobenzoyl)amino]benzoate
CID 3284136
butyl 4-[[5-amino-2-(dimethylamino)benzoyl]amino]benzoate
CID 91683073

Frequently Asked Questions

What is the IUPAC name of butyl 4-(2,3-dihydro-1-benzofuran-5-carbonylamino)benzoate?
The IUPAC name of butyl 4-(2,3-dihydro-1-benzofuran-5-carbonylamino)benzoate (CID 46586124) is butyl 4-(2,3-dihydro-1-benzofuran-5-carbonylamino)benzoate.
What is the SMILES notation for butyl 4-(2,3-dihydro-1-benzofuran-5-carbonylamino)benzoate?
The canonical SMILES for butyl 4-(2,3-dihydro-1-benzofuran-5-carbonylamino)benzoate is CCCCOC(=O)c1ccc(NC(=O)c2ccc3c(c2)CCO3)cc1.
What is the InChIKey of butyl 4-(2,3-dihydro-1-benzofuran-5-carbonylamino)benzoate?
The InChIKey is CRSPWNZGBFELCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO4/c1-2-3-11-25-20(23)14-4-7-17(8-5-14)21-19(22)16-6-9-18-15(13-16)10-12-24-18/h4-9,13H,2-3,10-12H2,1H3,(H,21,22).
What are the key properties of butyl 4-(2,3-dihydro-1-benzofuran-5-carbonylamino)benzoate?
butyl 4-(2,3-dihydro-1-benzofuran-5-carbonylamino)benzoate has a molecular weight of 339.39 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-(2,3-dihydro-1-benzofuran-5-carbonylamino)benzoate is sourced from PubChem (CID 46586124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).