2-[(8-hexyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoic acid

C21H26O5 — CID 3807558

IUPAC2-[(8-hexyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoic acid
SMILESCCCCCCc1cc2c3c(c(=O)oc2cc1OC(C)C(=O)O)CCC3
InChIInChI=1S/C21H26O5/c1-3-4-5-6-8-14-11-17-15-9-7-10-16(15)21(24)26-19(17)12-18(14)25-13(2)20(22)23/h11-13H,3-10H2,1-2H3,(H,22,23)
InChIKeyCBQDOUMZGJALAW-UHFFFAOYSA-N
MW358.43 g/mol
LogP4.26
Rot. Bonds8

About 2-[(8-hexyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoic acid

2-[(8-hexyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoic acid (PubChem CID 3807558) has the molecular formula C21H26O5 and a molecular weight of 358.43 g/mol. Its IUPAC name is 2-[(8-hexyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoic acid.

Molecular Properties

Compound Name2-[(8-hexyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoic acid
PubChem CID3807558
Molecular FormulaC21H26O5
Molecular Weight358.43 g/mol
Exact Mass358.18
IUPAC Name2-[(8-hexyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoic acid
SMILESCCCCCCc1cc2c3c(c(=O)oc2cc1OC(C)C(=O)O)CCC3
InChIInChI=1S/C21H26O5/c1-3-4-5-6-8-14-11-17-15-9-7-10-16(15)21(24)26-19(17)12-18(14)25-13(2)20(22)23/h11-13H,3-10H2,1-2H3,(H,22,23)
InChIKeyCBQDOUMZGJALAW-UHFFFAOYSA-N
XLogP4.26
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.43
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-hexyl-3-methoxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 87717037
2-[(6-oxo-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-3-yl)oxy]propanoic acid
CID 23856862
(2S)-2-[(8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoate
CID 6943031
(8-hexyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) (2R)-3-(4-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 98218746
2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]propanoic acid
CID 2771991
3-[[(2S)-2-[(8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoyl]amino]propyl-dimethylazanium
CID 7600189
methyl (2R)-2-[(2-chloro-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanoate
CID 717399
3-hydroxy-2-propyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 5382640
4-[[[(2S)-2-[(8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 41096971
4-[2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoylamino]butanoic acid
CID 3812431
6-chloro-3-hexyl-4-methyl-7-[(2R)-3-oxobutan-2-yl]oxychromen-2-one
CID 40545512
6-chloro-3-hexyl-4-methyl-7-[(2S)-3-oxobutan-2-yl]oxychromen-2-one
CID 40545511

Frequently Asked Questions

What is the IUPAC name of 2-[(8-hexyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoic acid?
The IUPAC name of 2-[(8-hexyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoic acid (CID 3807558) is 2-[(8-hexyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoic acid.
What is the SMILES notation for 2-[(8-hexyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoic acid?
The canonical SMILES for 2-[(8-hexyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoic acid is CCCCCCc1cc2c3c(c(=O)oc2cc1OC(C)C(=O)O)CCC3.
What is the InChIKey of 2-[(8-hexyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoic acid?
The InChIKey is CBQDOUMZGJALAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O5/c1-3-4-5-6-8-14-11-17-15-9-7-10-16(15)21(24)26-19(17)12-18(14)25-13(2)20(22)23/h11-13H,3-10H2,1-2H3,(H,22,23).
What are the key properties of 2-[(8-hexyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoic acid?
2-[(8-hexyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoic acid has a molecular weight of 358.43 g/mol, XLogP of 4.26, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8-hexyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoic acid is sourced from PubChem (CID 3807558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).