2-[(3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl)oxy]acetic acid

C16H16O5 — CID 726387

IUPAC2-[(3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl)oxy]acetic acid
SMILESCc1cc(OCC(=O)O)c2c3c(c(=O)oc2c1)CCCC3
InChIInChI=1S/C16H16O5/c1-9-6-12(20-8-14(17)18)15-10-4-2-3-5-11(10)16(19)21-13(15)7-9/h6-7H,2-5,8H2,1H3,(H,17,18)
InChIKeyUOCZEAJIBFMNTF-UHFFFAOYSA-N
MW288.30 g/mol
LogP2.44
Rot. Bonds3

About 2-[(3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl)oxy]acetic acid

2-[(3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl)oxy]acetic acid (PubChem CID 726387) has the molecular formula C16H16O5 and a molecular weight of 288.30 g/mol. Its IUPAC name is 2-[(3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[(3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl)oxy]acetic acid
PubChem CID726387
Molecular FormulaC16H16O5
Molecular Weight288.30 g/mol
Exact Mass288.10
IUPAC Name2-[(3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl)oxy]acetic acid
SMILESCc1cc(OCC(=O)O)c2c3c(c(=O)oc2c1)CCCC3
InChIInChI=1S/C16H16O5/c1-9-6-12(20-8-14(17)18)15-10-4-2-3-5-11(10)16(19)21-13(15)7-9/h6-7H,2-5,8H2,1H3,(H,17,18)
InChIKeyUOCZEAJIBFMNTF-UHFFFAOYSA-N
XLogP2.44
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 52.44
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-[(3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl)oxy]acetic acid?
The IUPAC name of 2-[(3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl)oxy]acetic acid (CID 726387) is 2-[(3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl)oxy]acetic acid.
What is the SMILES notation for 2-[(3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl)oxy]acetic acid?
The canonical SMILES for 2-[(3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl)oxy]acetic acid is Cc1cc(OCC(=O)O)c2c3c(c(=O)oc2c1)CCCC3.
What is the InChIKey of 2-[(3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl)oxy]acetic acid?
The InChIKey is UOCZEAJIBFMNTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O5/c1-9-6-12(20-8-14(17)18)15-10-4-2-3-5-11(10)16(19)21-13(15)7-9/h6-7H,2-5,8H2,1H3,(H,17,18).
What are the key properties of 2-[(3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl)oxy]acetic acid?
2-[(3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl)oxy]acetic acid has a molecular weight of 288.30 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl)oxy]acetic acid is sourced from PubChem (CID 726387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).