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

C27H23N3O7 — CID 162660126

IUPAC(2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[(1-phenacyltriazol-4-yl)methoxy]-2,3-dihydrochromen-4-one
SMILESCOc1ccc([C@@H]2CC(=O)c3c(O)cc(OCc4cn(CC(=O)c5ccccc5)nn4)cc3O2)cc1O
InChIInChI=1S/C27H23N3O7/c1-35-24-8-7-17(9-20(24)31)25-12-22(33)27-21(32)10-19(11-26(27)37-25)36-15-18-13-30(29-28-18)14-23(34)16-5-3-2-4-6-16/h2-11,13,25,31-32H,12,14-15H2,1H3/t25-/m0/s1
InChIKeyJIBMDGWDYVVBSR-VWLOTQADSA-N
MW501.50 g/mol
LogP3.87
Rot. Bonds8

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

(2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[(1-phenacyltriazol-4-yl)methoxy]-2,3-dihydrochromen-4-one (PubChem CID 162660126) has the molecular formula C27H23N3O7 and a molecular weight of 501.50 g/mol. Its IUPAC name is (2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[(1-phenacyltriazol-4-yl)methoxy]-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name(2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[(1-phenacyltriazol-4-yl)methoxy]-2,3-dihydrochromen-4-one
PubChem CID162660126
Molecular FormulaC27H23N3O7
Molecular Weight501.50 g/mol
Exact Mass501.15
IUPAC Name(2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[(1-phenacyltriazol-4-yl)methoxy]-2,3-dihydrochromen-4-one
SMILESCOc1ccc([C@@H]2CC(=O)c3c(O)cc(OCc4cn(CC(=O)c5ccccc5)nn4)cc3O2)cc1O
InChIInChI=1S/C27H23N3O7/c1-35-24-8-7-17(9-20(24)31)25-12-22(33)27-21(32)10-19(11-26(27)37-25)36-15-18-13-30(29-28-18)14-23(34)16-5-3-2-4-6-16/h2-11,13,25,31-32H,12,14-15H2,1H3/t25-/m0/s1
InChIKeyJIBMDGWDYVVBSR-VWLOTQADSA-N
XLogP3.87
TPSA133.00 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.50
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[(1-phenacyltriazol-4-yl)methoxy]-2,3-dihydrochromen-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[(1-phenacyltriazol-4-yl)methoxy]-2,3-dihydrochromen-4-one?
The IUPAC name of (2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[(1-phenacyltriazol-4-yl)methoxy]-2,3-dihydrochromen-4-one (CID 162660126) is (2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[(1-phenacyltriazol-4-yl)methoxy]-2,3-dihydrochromen-4-one.
What is the SMILES notation for (2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[(1-phenacyltriazol-4-yl)methoxy]-2,3-dihydrochromen-4-one?
The canonical SMILES for (2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[(1-phenacyltriazol-4-yl)methoxy]-2,3-dihydrochromen-4-one is COc1ccc([C@@H]2CC(=O)c3c(O)cc(OCc4cn(CC(=O)c5ccccc5)nn4)cc3O2)cc1O.
What is the InChIKey of (2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[(1-phenacyltriazol-4-yl)methoxy]-2,3-dihydrochromen-4-one?
The InChIKey is JIBMDGWDYVVBSR-VWLOTQADSA-N. The full InChI is InChI=1S/C27H23N3O7/c1-35-24-8-7-17(9-20(24)31)25-12-22(33)27-21(32)10-19(11-26(27)37-25)36-15-18-13-30(29-28-18)14-23(34)16-5-3-2-4-6-16/h2-11,13,25,31-32H,12,14-15H2,1H3/t25-/m0/s1.
What are the key properties of (2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[(1-phenacyltriazol-4-yl)methoxy]-2,3-dihydrochromen-4-one?
(2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[(1-phenacyltriazol-4-yl)methoxy]-2,3-dihydrochromen-4-one has a molecular weight of 501.50 g/mol, XLogP of 3.87, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[(1-phenacyltriazol-4-yl)methoxy]-2,3-dihydrochromen-4-one is sourced from PubChem (CID 162660126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).