1-[(7-oxofuro[3,2-g]chromen-5-yl)methyl]cyclobutane-1-carboxylic acid

C17H14O5 — CID 149359660

IUPAC1-[(7-oxofuro[3,2-g]chromen-5-yl)methyl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(Cc2cc(=O)oc3cc4occc4cc23)CCC1
InChIInChI=1S/C17H14O5/c18-15-7-11(9-17(16(19)20)3-1-4-17)12-6-10-2-5-21-13(10)8-14(12)22-15/h2,5-8H,1,3-4,9H2,(H,19,20)
InChIKeyYHQRLOYZKPJNQZ-UHFFFAOYSA-N
MW298.29 g/mol
LogP3.34
Rot. Bonds3

About 1-[(7-oxofuro[3,2-g]chromen-5-yl)methyl]cyclobutane-1-carboxylic acid

1-[(7-oxofuro[3,2-g]chromen-5-yl)methyl]cyclobutane-1-carboxylic acid (PubChem CID 149359660) has the molecular formula C17H14O5 and a molecular weight of 298.29 g/mol. Its IUPAC name is 1-[(7-oxofuro[3,2-g]chromen-5-yl)methyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(7-oxofuro[3,2-g]chromen-5-yl)methyl]cyclobutane-1-carboxylic acid
PubChem CID149359660
Molecular FormulaC17H14O5
Molecular Weight298.29 g/mol
Exact Mass298.08
IUPAC Name1-[(7-oxofuro[3,2-g]chromen-5-yl)methyl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(Cc2cc(=O)oc3cc4occc4cc23)CCC1
InChIInChI=1S/C17H14O5/c18-15-7-11(9-17(16(19)20)3-1-4-17)12-6-10-2-5-21-13(10)8-14(12)22-15/h2,5-8H,1,3-4,9H2,(H,19,20)
InChIKeyYHQRLOYZKPJNQZ-UHFFFAOYSA-N
XLogP3.34
TPSA80.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(trifluoromethyl)furo[3,2-g]chromen-7-one
CID 25169057
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CID 104798218
1-[(5-methyl-1,3-benzoxazol-2-yl)methyl]cyclohexane-1-carboxylic acid
CID 60917797
1-(quinolin-4-ylmethyl)cycloheptane-1-carboxylic acid
CID 79423213
1-[(4,5-dimethoxy-2-methylphenyl)methyl]cyclobutane-1-carboxylic acid
CID 116929511
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl furan-2-carboxylate
CID 2627936
1-[(4-bromo-2-nitrophenyl)methyl]cyclopentane-1-carboxylic acid
CID 114382153
1-[[2-(furan-2-yl)phenyl]methyl]cyclopropane-1-carboxylic acid
CID 167810738
2-(6-amino-7-hydroxy-2-oxochromen-4-yl)acetic acid
CID 11425736
1-benzofuran-5-carbonyl iodide
CID 143843606
1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclopentane-1-carboxylic acid
CID 43471110
1-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)cyclopentane-1-carboxylic acid
CID 82300658

Frequently Asked Questions

What is the IUPAC name of 1-[(7-oxofuro[3,2-g]chromen-5-yl)methyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[(7-oxofuro[3,2-g]chromen-5-yl)methyl]cyclobutane-1-carboxylic acid (CID 149359660) is 1-[(7-oxofuro[3,2-g]chromen-5-yl)methyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[(7-oxofuro[3,2-g]chromen-5-yl)methyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[(7-oxofuro[3,2-g]chromen-5-yl)methyl]cyclobutane-1-carboxylic acid is O=C(O)C1(Cc2cc(=O)oc3cc4occc4cc23)CCC1.
What is the InChIKey of 1-[(7-oxofuro[3,2-g]chromen-5-yl)methyl]cyclobutane-1-carboxylic acid?
The InChIKey is YHQRLOYZKPJNQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O5/c18-15-7-11(9-17(16(19)20)3-1-4-17)12-6-10-2-5-21-13(10)8-14(12)22-15/h2,5-8H,1,3-4,9H2,(H,19,20).
What are the key properties of 1-[(7-oxofuro[3,2-g]chromen-5-yl)methyl]cyclobutane-1-carboxylic acid?
1-[(7-oxofuro[3,2-g]chromen-5-yl)methyl]cyclobutane-1-carboxylic acid has a molecular weight of 298.29 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7-oxofuro[3,2-g]chromen-5-yl)methyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 149359660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).