ethyl 6-chloro-7-hydroxy-3,4-dihydro-2H-chromene-2-carboxylate;ethyl 7-hydroxy-3,4-dihydro-2H-chromene-2-carboxylate;methane

C25H31ClO8 — CID 160714430

IUPACethyl 6-chloro-7-hydroxy-3,4-dihydro-2H-chromene-2-carboxylate;ethyl 7-hydroxy-3,4-dihydro-2H-chromene-2-carboxylate;methane
SMILESC.CCOC(=O)C1CCc2cc(Cl)c(O)cc2O1.CCOC(=O)C1CCc2ccc(O)cc2O1
InChIInChI=1S/C12H13ClO4.C12H14O4.CH4/c1-2-16-12(15)10-4-3-7-5-8(13)9(14)6-11(7)17-10;1-2-15-12(14)10-6-4-8-3-5-9(13)7-11(8)16-10;/h5-6,10,14H,2-4H2,1H3;3,5,7,10,13H,2,4,6H2,1H3;1H4
InChIKeyRSHBIAKSLDGIID-UHFFFAOYSA-N
MW494.97 g/mol
LogP4.59
Rot. Bonds4

About ethyl 6-chloro-7-hydroxy-3,4-dihydro-2H-chromene-2-carboxylate;ethyl 7-hydroxy-3,4-dihydro-2H-chromene-2-carboxylate;methane

ethyl 6-chloro-7-hydroxy-3,4-dihydro-2H-chromene-2-carboxylate;ethyl 7-hydroxy-3,4-dihydro-2H-chromene-2-carboxylate;methane (PubChem CID 160714430) has the molecular formula C25H31ClO8 and a molecular weight of 494.97 g/mol. Its IUPAC name is ethyl 6-chloro-7-hydroxy-3,4-dihydro-2H-chromene-2-carboxylate;ethyl 7-hydroxy-3,4-dihydro-2H-chromene-2-carboxylate;methane.

Molecular Properties

Compound Nameethyl 6-chloro-7-hydroxy-3,4-dihydro-2H-chromene-2-carboxylate;ethyl 7-hydroxy-3,4-dihydro-2H-chromene-2-carboxylate;methane
PubChem CID160714430
Molecular FormulaC25H31ClO8
Molecular Weight494.97 g/mol
Exact Mass494.17
IUPAC Nameethyl 6-chloro-7-hydroxy-3,4-dihydro-2H-chromene-2-carboxylate;ethyl 7-hydroxy-3,4-dihydro-2H-chromene-2-carboxylate;methane
SMILESC.CCOC(=O)C1CCc2cc(Cl)c(O)cc2O1.CCOC(=O)C1CCc2ccc(O)cc2O1
InChIInChI=1S/C12H13ClO4.C12H14O4.CH4/c1-2-16-12(15)10-4-3-7-5-8(13)9(14)6-11(7)17-10;1-2-15-12(14)10-6-4-8-3-5-9(13)7-11(8)16-10;/h5-6,10,14H,2-4H2,1H3;3,5,7,10,13H,2,4,6H2,1H3;1H4
InChIKeyRSHBIAKSLDGIID-UHFFFAOYSA-N
XLogP4.59
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.97
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-7-hydroxy-3,4-dihydro-2H-chromene-2-carboxylate;ethyl 7-hydroxy-3,4-dihydro-2H-chromene-2-carboxylate;methane?
The IUPAC name of ethyl 6-chloro-7-hydroxy-3,4-dihydro-2H-chromene-2-carboxylate;ethyl 7-hydroxy-3,4-dihydro-2H-chromene-2-carboxylate;methane (CID 160714430) is ethyl 6-chloro-7-hydroxy-3,4-dihydro-2H-chromene-2-carboxylate;ethyl 7-hydroxy-3,4-dihydro-2H-chromene-2-carboxylate;methane.
What is the SMILES notation for ethyl 6-chloro-7-hydroxy-3,4-dihydro-2H-chromene-2-carboxylate;ethyl 7-hydroxy-3,4-dihydro-2H-chromene-2-carboxylate;methane?
The canonical SMILES for ethyl 6-chloro-7-hydroxy-3,4-dihydro-2H-chromene-2-carboxylate;ethyl 7-hydroxy-3,4-dihydro-2H-chromene-2-carboxylate;methane is C.CCOC(=O)C1CCc2cc(Cl)c(O)cc2O1.CCOC(=O)C1CCc2ccc(O)cc2O1.
What is the InChIKey of ethyl 6-chloro-7-hydroxy-3,4-dihydro-2H-chromene-2-carboxylate;ethyl 7-hydroxy-3,4-dihydro-2H-chromene-2-carboxylate;methane?
The InChIKey is RSHBIAKSLDGIID-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO4.C12H14O4.CH4/c1-2-16-12(15)10-4-3-7-5-8(13)9(14)6-11(7)17-10;1-2-15-12(14)10-6-4-8-3-5-9(13)7-11(8)16-10;/h5-6,10,14H,2-4H2,1H3;3,5,7,10,13H,2,4,6H2,1H3;1H4.
What are the key properties of ethyl 6-chloro-7-hydroxy-3,4-dihydro-2H-chromene-2-carboxylate;ethyl 7-hydroxy-3,4-dihydro-2H-chromene-2-carboxylate;methane?
ethyl 6-chloro-7-hydroxy-3,4-dihydro-2H-chromene-2-carboxylate;ethyl 7-hydroxy-3,4-dihydro-2H-chromene-2-carboxylate;methane has a molecular weight of 494.97 g/mol, XLogP of 4.59, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-7-hydroxy-3,4-dihydro-2H-chromene-2-carboxylate;ethyl 7-hydroxy-3,4-dihydro-2H-chromene-2-carboxylate;methane is sourced from PubChem (CID 160714430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).