(2S)-2-[(8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoate

C15H12ClO5- — CID 6943031

IUPAC(2S)-2-[(8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoate
SMILESC[C@H](Oc1cc2oc(=O)c3c(c2cc1Cl)CCC3)C(=O)[O-]
InChIInChI=1S/C15H13ClO5/c1-7(14(17)18)20-13-6-12-10(5-11(13)16)8-3-2-4-9(8)15(19)21-12/h5-7H,2-4H2,1H3,(H,17,18)/p-1/t7-/m0/s1
InChIKeyPRXUHYHOJMGTHT-ZETCQYMHSA-M
MW307.71 g/mol
LogP1.45
Rot. Bonds3

About (2S)-2-[(8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoate

(2S)-2-[(8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoate (PubChem CID 6943031) has the molecular formula C15H12ClO5- and a molecular weight of 307.71 g/mol. Its IUPAC name is (2S)-2-[(8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoate.

Molecular Properties

Compound Name(2S)-2-[(8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoate
PubChem CID6943031
Molecular FormulaC15H12ClO5-
Molecular Weight307.71 g/mol
Exact Mass307.04
IUPAC Name(2S)-2-[(8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoate
SMILESC[C@H](Oc1cc2oc(=O)c3c(c2cc1Cl)CCC3)C(=O)[O-]
InChIInChI=1S/C15H13ClO5/c1-7(14(17)18)20-13-6-12-10(5-11(13)16)8-3-2-4-9(8)15(19)21-12/h5-7H,2-4H2,1H3,(H,17,18)/p-1/t7-/m0/s1
InChIKeyPRXUHYHOJMGTHT-ZETCQYMHSA-M
XLogP1.45
TPSA79.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.71
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-2-[(2-chloro-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanoate
CID 717399
3-[[(2S)-2-[(8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoyl]amino]propyl-dimethylazanium
CID 7600189
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
(2S)-2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxypropanoate
CID 6924639
2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxypropanoate
CID 3681882
(2S)-2-[(2-chloro-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]-N-[(2S)-2-hydroxy-2-phenylethyl]propanamide
CID 41075033
(2S)-2-[(2-chloro-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]-N-(pyridin-2-ylmethyl)propanamide
CID 7582319
3-[(8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoic acid
CID 20993147
(2R)-2-[[1-[(1S)-1-carboxylatoethoxy]-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl]oxy]propanoate
CID 7077000
(2R)-2-[(2-chloro-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]-N-(pyridin-3-ylmethyl)propanamide
CID 7581419
(1R,9S)-11-[(2R)-2-[(8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 99980237
(1S,9S)-11-[(2R)-2-[(8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 162949339

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoate?
The IUPAC name of (2S)-2-[(8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoate (CID 6943031) is (2S)-2-[(8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoate.
What is the SMILES notation for (2S)-2-[(8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoate?
The canonical SMILES for (2S)-2-[(8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoate is C[C@H](Oc1cc2oc(=O)c3c(c2cc1Cl)CCC3)C(=O)[O-].
What is the InChIKey of (2S)-2-[(8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoate?
The InChIKey is PRXUHYHOJMGTHT-ZETCQYMHSA-M. The full InChI is InChI=1S/C15H13ClO5/c1-7(14(17)18)20-13-6-12-10(5-11(13)16)8-3-2-4-9(8)15(19)21-12/h5-7H,2-4H2,1H3,(H,17,18)/p-1/t7-/m0/s1.
What are the key properties of (2S)-2-[(8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoate?
(2S)-2-[(8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoate has a molecular weight of 307.71 g/mol, XLogP of 1.45, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoate is sourced from PubChem (CID 6943031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).