methyl-[[4-[(4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)amino]phenyl]methyl]carbamic acid

C18H18N2O5 — CID 21185186

IUPACmethyl-[[4-[(4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)amino]phenyl]methyl]carbamic acid
SMILESCN(Cc1ccc(NC(=O)c2coc3c2C(=O)CCC3)cc1)C(=O)O
InChIInChI=1S/C18H18N2O5/c1-20(18(23)24)9-11-5-7-12(8-6-11)19-17(22)13-10-25-15-4-2-3-14(21)16(13)15/h5-8,10H,2-4,9H2,1H3,(H,19,22)(H,23,24)
InChIKeyQDQJNPXIXIKDNX-UHFFFAOYSA-N
MW342.35 g/mol
LogP3.16
Rot. Bonds4

About methyl-[[4-[(4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)amino]phenyl]methyl]carbamic acid

methyl-[[4-[(4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)amino]phenyl]methyl]carbamic acid (PubChem CID 21185186) has the molecular formula C18H18N2O5 and a molecular weight of 342.35 g/mol. Its IUPAC name is methyl-[[4-[(4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)amino]phenyl]methyl]carbamic acid.

Molecular Properties

Compound Namemethyl-[[4-[(4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)amino]phenyl]methyl]carbamic acid
PubChem CID21185186
Molecular FormulaC18H18N2O5
Molecular Weight342.35 g/mol
Exact Mass342.12
IUPAC Namemethyl-[[4-[(4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)amino]phenyl]methyl]carbamic acid
SMILESCN(Cc1ccc(NC(=O)c2coc3c2C(=O)CCC3)cc1)C(=O)O
InChIInChI=1S/C18H18N2O5/c1-20(18(23)24)9-11-5-7-12(8-6-11)19-17(22)13-10-25-15-4-2-3-14(21)16(13)15/h5-8,10H,2-4,9H2,1H3,(H,19,22)(H,23,24)
InChIKeyQDQJNPXIXIKDNX-UHFFFAOYSA-N
XLogP3.16
TPSA99.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl-[[4-[(4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)amino]phenyl]methyl]carbamic acid?
The IUPAC name of methyl-[[4-[(4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)amino]phenyl]methyl]carbamic acid (CID 21185186) is methyl-[[4-[(4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)amino]phenyl]methyl]carbamic acid.
What is the SMILES notation for methyl-[[4-[(4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)amino]phenyl]methyl]carbamic acid?
The canonical SMILES for methyl-[[4-[(4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)amino]phenyl]methyl]carbamic acid is CN(Cc1ccc(NC(=O)c2coc3c2C(=O)CCC3)cc1)C(=O)O.
What is the InChIKey of methyl-[[4-[(4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)amino]phenyl]methyl]carbamic acid?
The InChIKey is QDQJNPXIXIKDNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O5/c1-20(18(23)24)9-11-5-7-12(8-6-11)19-17(22)13-10-25-15-4-2-3-14(21)16(13)15/h5-8,10H,2-4,9H2,1H3,(H,19,22)(H,23,24).
What are the key properties of methyl-[[4-[(4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)amino]phenyl]methyl]carbamic acid?
methyl-[[4-[(4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)amino]phenyl]methyl]carbamic acid has a molecular weight of 342.35 g/mol, XLogP of 3.16, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[[4-[(4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)amino]phenyl]methyl]carbamic acid is sourced from PubChem (CID 21185186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).