methyl (2R)-2-[(2-chloro-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanoate

C17H17ClO5 — CID 717399

IUPACmethyl (2R)-2-[(2-chloro-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanoate
SMILESCOC(=O)[C@@H](C)Oc1cc2oc(=O)c3c(c2cc1Cl)CCCC3
InChIInChI=1S/C17H17ClO5/c1-9(16(19)21-2)22-15-8-14-12(7-13(15)18)10-5-3-4-6-11(10)17(20)23-14/h7-9H,3-6H2,1-2H3/t9-/m1/s1
InChIKeyQPYGAUAXLDRDKP-SECBINFHSA-N
MW336.77 g/mol
LogP3.27
Rot. Bonds3

About methyl (2R)-2-[(2-chloro-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanoate

methyl (2R)-2-[(2-chloro-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanoate (PubChem CID 717399) has the molecular formula C17H17ClO5 and a molecular weight of 336.77 g/mol. Its IUPAC name is methyl (2R)-2-[(2-chloro-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(2-chloro-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanoate
PubChem CID717399
Molecular FormulaC17H17ClO5
Molecular Weight336.77 g/mol
Exact Mass336.08
IUPAC Namemethyl (2R)-2-[(2-chloro-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanoate
SMILESCOC(=O)[C@@H](C)Oc1cc2oc(=O)c3c(c2cc1Cl)CCCC3
InChIInChI=1S/C17H17ClO5/c1-9(16(19)21-2)22-15-8-14-12(7-13(15)18)10-5-3-4-6-11(10)17(20)23-14/h7-9H,3-6H2,1-2H3/t9-/m1/s1
InChIKeyQPYGAUAXLDRDKP-SECBINFHSA-N
XLogP3.27
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.77
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (2R)-2-[(2-chloro-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanoate with MolForge

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Related Compounds

(2S)-2-[(8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoate
CID 6943031
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
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-[(3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl)oxy]propanoate
CID 854485
methyl 2-[(3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl)oxy]propanoate
CID 2867068
(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
(2R)-2-[(2-chloro-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]-N-(pyridin-3-ylmethyl)propanamide
CID 7581419
2-chloro-3-(3-methylbut-2-enoxy)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 705658
ethyl (2R)-2-(3,6-dichloro-4-methyl-2-oxochromen-7-yl)oxypropanoate
CID 681430
3-[(8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoic acid
CID 20993147
2-[(2-chloro-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]-N-(3-hydroxypropyl)acetamide
CID 4903503

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(2-chloro-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanoate?
The IUPAC name of methyl (2R)-2-[(2-chloro-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanoate (CID 717399) is methyl (2R)-2-[(2-chloro-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanoate.
What is the SMILES notation for methyl (2R)-2-[(2-chloro-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanoate?
The canonical SMILES for methyl (2R)-2-[(2-chloro-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanoate is COC(=O)[C@@H](C)Oc1cc2oc(=O)c3c(c2cc1Cl)CCCC3.
What is the InChIKey of methyl (2R)-2-[(2-chloro-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanoate?
The InChIKey is QPYGAUAXLDRDKP-SECBINFHSA-N. The full InChI is InChI=1S/C17H17ClO5/c1-9(16(19)21-2)22-15-8-14-12(7-13(15)18)10-5-3-4-6-11(10)17(20)23-14/h7-9H,3-6H2,1-2H3/t9-/m1/s1.
What are the key properties of methyl (2R)-2-[(2-chloro-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanoate?
methyl (2R)-2-[(2-chloro-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanoate has a molecular weight of 336.77 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(2-chloro-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanoate is sourced from PubChem (CID 717399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).