2-[1-[2-oxo-2-[(3-oxo-1H-2-benzofuran-5-yl)amino]ethyl]cyclohexyl]acetic acid

C18H21NO5 — CID 2738335

IUPAC2-[1-[2-oxo-2-[(3-oxo-1H-2-benzofuran-5-yl)amino]ethyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1(CC(=O)Nc2ccc3c(c2)C(=O)OC3)CCCCC1
InChIInChI=1S/C18H21NO5/c20-15(9-18(10-16(21)22)6-2-1-3-7-18)19-13-5-4-12-11-24-17(23)14(12)8-13/h4-5,8H,1-3,6-7,9-11H2,(H,19,20)(H,21,22)
InChIKeyPDULPNSDLRZDTK-UHFFFAOYSA-N
MW331.37 g/mol
LogP3.11
Rot. Bonds5

About 2-[1-[2-oxo-2-[(3-oxo-1H-2-benzofuran-5-yl)amino]ethyl]cyclohexyl]acetic acid

2-[1-[2-oxo-2-[(3-oxo-1H-2-benzofuran-5-yl)amino]ethyl]cyclohexyl]acetic acid (PubChem CID 2738335) has the molecular formula C18H21NO5 and a molecular weight of 331.37 g/mol. Its IUPAC name is 2-[1-[2-oxo-2-[(3-oxo-1H-2-benzofuran-5-yl)amino]ethyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-oxo-2-[(3-oxo-1H-2-benzofuran-5-yl)amino]ethyl]cyclohexyl]acetic acid
PubChem CID2738335
Molecular FormulaC18H21NO5
Molecular Weight331.37 g/mol
Exact Mass331.14
IUPAC Name2-[1-[2-oxo-2-[(3-oxo-1H-2-benzofuran-5-yl)amino]ethyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1(CC(=O)Nc2ccc3c(c2)C(=O)OC3)CCCCC1
InChIInChI=1S/C18H21NO5/c20-15(9-18(10-16(21)22)6-2-1-3-7-18)19-13-5-4-12-11-24-17(23)14(12)8-13/h4-5,8H,1-3,6-7,9-11H2,(H,19,20)(H,21,22)
InChIKeyPDULPNSDLRZDTK-UHFFFAOYSA-N
XLogP3.11
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-oxo-2-[(3-oxo-1H-2-benzofuran-5-yl)amino]ethyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[1-[2-oxo-2-[(3-oxo-1H-2-benzofuran-5-yl)amino]ethyl]cyclohexyl]acetic acid (CID 2738335) is 2-[1-[2-oxo-2-[(3-oxo-1H-2-benzofuran-5-yl)amino]ethyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[1-[2-oxo-2-[(3-oxo-1H-2-benzofuran-5-yl)amino]ethyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[1-[2-oxo-2-[(3-oxo-1H-2-benzofuran-5-yl)amino]ethyl]cyclohexyl]acetic acid is O=C(O)CC1(CC(=O)Nc2ccc3c(c2)C(=O)OC3)CCCCC1.
What is the InChIKey of 2-[1-[2-oxo-2-[(3-oxo-1H-2-benzofuran-5-yl)amino]ethyl]cyclohexyl]acetic acid?
The InChIKey is PDULPNSDLRZDTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO5/c20-15(9-18(10-16(21)22)6-2-1-3-7-18)19-13-5-4-12-11-24-17(23)14(12)8-13/h4-5,8H,1-3,6-7,9-11H2,(H,19,20)(H,21,22).
What are the key properties of 2-[1-[2-oxo-2-[(3-oxo-1H-2-benzofuran-5-yl)amino]ethyl]cyclohexyl]acetic acid?
2-[1-[2-oxo-2-[(3-oxo-1H-2-benzofuran-5-yl)amino]ethyl]cyclohexyl]acetic acid has a molecular weight of 331.37 g/mol, XLogP of 3.11, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-oxo-2-[(3-oxo-1H-2-benzofuran-5-yl)amino]ethyl]cyclohexyl]acetic acid is sourced from PubChem (CID 2738335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).