(2S)-7-[(1-cyclohexyltriazol-4-yl)methoxy]-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one

C25H27N3O6 — CID 162666150

IUPAC(2S)-7-[(1-cyclohexyltriazol-4-yl)methoxy]-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one
SMILESCOc1ccc([C@@H]2CC(=O)c3c(O)cc(OCc4cn(C5CCCCC5)nn4)cc3O2)cc1O
InChIInChI=1S/C25H27N3O6/c1-32-22-8-7-15(9-19(22)29)23-12-21(31)25-20(30)10-18(11-24(25)34-23)33-14-16-13-28(27-26-16)17-5-3-2-4-6-17/h7-11,13,17,23,29-30H,2-6,12,14H2,1H3/t23-/m0/s1
InChIKeyMGUANFCGJUANDC-QHCPKHFHSA-N
MW465.51 g/mol
LogP4.49
Rot. Bonds6

About (2S)-7-[(1-cyclohexyltriazol-4-yl)methoxy]-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one

(2S)-7-[(1-cyclohexyltriazol-4-yl)methoxy]-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one (PubChem CID 162666150) has the molecular formula C25H27N3O6 and a molecular weight of 465.51 g/mol. Its IUPAC name is (2S)-7-[(1-cyclohexyltriazol-4-yl)methoxy]-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name(2S)-7-[(1-cyclohexyltriazol-4-yl)methoxy]-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one
PubChem CID162666150
Molecular FormulaC25H27N3O6
Molecular Weight465.51 g/mol
Exact Mass465.19
IUPAC Name(2S)-7-[(1-cyclohexyltriazol-4-yl)methoxy]-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one
SMILESCOc1ccc([C@@H]2CC(=O)c3c(O)cc(OCc4cn(C5CCCCC5)nn4)cc3O2)cc1O
InChIInChI=1S/C25H27N3O6/c1-32-22-8-7-15(9-19(22)29)23-12-21(31)25-20(30)10-18(11-24(25)34-23)33-14-16-13-28(27-26-16)17-5-3-2-4-6-17/h7-11,13,17,23,29-30H,2-6,12,14H2,1H3/t23-/m0/s1
InChIKeyMGUANFCGJUANDC-QHCPKHFHSA-N
XLogP4.49
TPSA115.93 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.51
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2S)-7-[(1-cyclohexyltriazol-4-yl)methoxy]-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one?
The IUPAC name of (2S)-7-[(1-cyclohexyltriazol-4-yl)methoxy]-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one (CID 162666150) is (2S)-7-[(1-cyclohexyltriazol-4-yl)methoxy]-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one.
What is the SMILES notation for (2S)-7-[(1-cyclohexyltriazol-4-yl)methoxy]-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one?
The canonical SMILES for (2S)-7-[(1-cyclohexyltriazol-4-yl)methoxy]-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one is COc1ccc([C@@H]2CC(=O)c3c(O)cc(OCc4cn(C5CCCCC5)nn4)cc3O2)cc1O.
What is the InChIKey of (2S)-7-[(1-cyclohexyltriazol-4-yl)methoxy]-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one?
The InChIKey is MGUANFCGJUANDC-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H27N3O6/c1-32-22-8-7-15(9-19(22)29)23-12-21(31)25-20(30)10-18(11-24(25)34-23)33-14-16-13-28(27-26-16)17-5-3-2-4-6-17/h7-11,13,17,23,29-30H,2-6,12,14H2,1H3/t23-/m0/s1.
What are the key properties of (2S)-7-[(1-cyclohexyltriazol-4-yl)methoxy]-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one?
(2S)-7-[(1-cyclohexyltriazol-4-yl)methoxy]-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one has a molecular weight of 465.51 g/mol, XLogP of 4.49, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-7-[(1-cyclohexyltriazol-4-yl)methoxy]-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one is sourced from PubChem (CID 162666150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).