2-[(2-ethyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanoic acid

C18H20O5 — CID 2894586

IUPAC2-[(2-ethyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanoic acid
SMILESCCc1cc2c3c(c(=O)oc2cc1OC(C)C(=O)O)CCCC3
InChIInChI=1S/C18H20O5/c1-3-11-8-14-12-6-4-5-7-13(12)18(21)23-16(14)9-15(11)22-10(2)17(19)20/h8-10H,3-7H2,1-2H3,(H,19,20)
InChIKeyVTUPDIIYFYUVOL-UHFFFAOYSA-N
MW316.35 g/mol
LogP3.09
Rot. Bonds4

About 2-[(2-ethyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanoic acid

2-[(2-ethyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanoic acid (PubChem CID 2894586) has the molecular formula C18H20O5 and a molecular weight of 316.35 g/mol. Its IUPAC name is 2-[(2-ethyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanoic acid.

Molecular Properties

Compound Name2-[(2-ethyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanoic acid
PubChem CID2894586
Molecular FormulaC18H20O5
Molecular Weight316.35 g/mol
Exact Mass316.13
IUPAC Name2-[(2-ethyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanoic acid
SMILESCCc1cc2c3c(c(=O)oc2cc1OC(C)C(=O)O)CCCC3
InChIInChI=1S/C18H20O5/c1-3-11-8-14-12-6-4-5-7-13(12)18(21)23-16(14)9-15(11)22-10(2)17(19)20/h8-10H,3-7H2,1-2H3,(H,19,20)
InChIKeyVTUPDIIYFYUVOL-UHFFFAOYSA-N
XLogP3.09
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanoic acid?
The IUPAC name of 2-[(2-ethyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanoic acid (CID 2894586) is 2-[(2-ethyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanoic acid.
What is the SMILES notation for 2-[(2-ethyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanoic acid?
The canonical SMILES for 2-[(2-ethyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanoic acid is CCc1cc2c3c(c(=O)oc2cc1OC(C)C(=O)O)CCCC3.
What is the InChIKey of 2-[(2-ethyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanoic acid?
The InChIKey is VTUPDIIYFYUVOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O5/c1-3-11-8-14-12-6-4-5-7-13(12)18(21)23-16(14)9-15(11)22-10(2)17(19)20/h8-10H,3-7H2,1-2H3,(H,19,20).
What are the key properties of 2-[(2-ethyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanoic acid?
2-[(2-ethyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanoic acid has a molecular weight of 316.35 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanoic acid is sourced from PubChem (CID 2894586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).