1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-oxocyclohexane-1-carboxylic acid

C16H18O4 — CID 103574935

IUPAC1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-oxocyclohexane-1-carboxylic acid
SMILESO=C(O)C1(CC2Cc3ccccc3O2)CCCCC1=O
InChIInChI=1S/C16H18O4/c17-14-7-3-4-8-16(14,15(18)19)10-12-9-11-5-1-2-6-13(11)20-12/h1-2,5-6,12H,3-4,7-10H2,(H,18,19)
InChIKeyVSYNVBPNQQXJJD-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.59
Rot. Bonds3

About 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-oxocyclohexane-1-carboxylic acid

1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-oxocyclohexane-1-carboxylic acid (PubChem CID 103574935) has the molecular formula C16H18O4 and a molecular weight of 274.32 g/mol. Its IUPAC name is 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-oxocyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-oxocyclohexane-1-carboxylic acid
PubChem CID103574935
Molecular FormulaC16H18O4
Molecular Weight274.32 g/mol
Exact Mass274.12
IUPAC Name1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-oxocyclohexane-1-carboxylic acid
SMILESO=C(O)C1(CC2Cc3ccccc3O2)CCCCC1=O
InChIInChI=1S/C16H18O4/c17-14-7-3-4-8-16(14,15(18)19)10-12-9-11-5-1-2-6-13(11)20-12/h1-2,5-6,12H,3-4,7-10H2,(H,18,19)
InChIKeyVSYNVBPNQQXJJD-UHFFFAOYSA-N
XLogP2.59
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-oxocyclohexane-1-carboxylic acid
CID 103574875
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)cyclooctan-1-amine
CID 80603246
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethylcyclopentane-1-carboxylic acid
CID 66363294
1-amino-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)cyclobutane-1-carboxamide
CID 81172657
5-(2,3-dihydro-1-benzofuran-2-ylmethylamino)furan-2-carboxylic acid
CID 62233383
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[(1-hydroxycyclopentyl)methyl]urea
CID 111104043
2-(1-aminocyclopentyl)-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)acetamide
CID 64676743
2-[[3-(chloromethyl)oxan-3-yl]methyl]-2,3-dihydro-1-benzofuran
CID 66364854
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2,2-diphenylacetamide
CID 71897392
N-[[3-(2,3-dihydro-1-benzofuran-2-ylmethyl)oxan-3-yl]methyl]cyclopropanamine
CID 66363257
3-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-3-oxopropanoic acid
CID 62229922
1-[(2,6-dichlorophenyl)methyl]-2-oxocyclohexane-1-carboxylic acid
CID 103574833

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-oxocyclohexane-1-carboxylic acid?
The IUPAC name of 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-oxocyclohexane-1-carboxylic acid (CID 103574935) is 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-oxocyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-oxocyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-oxocyclohexane-1-carboxylic acid is O=C(O)C1(CC2Cc3ccccc3O2)CCCCC1=O.
What is the InChIKey of 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-oxocyclohexane-1-carboxylic acid?
The InChIKey is VSYNVBPNQQXJJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O4/c17-14-7-3-4-8-16(14,15(18)19)10-12-9-11-5-1-2-6-13(11)20-12/h1-2,5-6,12H,3-4,7-10H2,(H,18,19).
What are the key properties of 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-oxocyclohexane-1-carboxylic acid?
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-oxocyclohexane-1-carboxylic acid has a molecular weight of 274.32 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-oxocyclohexane-1-carboxylic acid is sourced from PubChem (CID 103574935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).