(2R)-2-(3-hydroxy-4-methoxyphenyl)-4-(1-phenylethylimino)-7-phenylmethoxy-2,3-dihydrochromen-5-ol

C31H29NO5 — CID 171379420

IUPAC(2R)-2-(3-hydroxy-4-methoxyphenyl)-4-(1-phenylethylimino)-7-phenylmethoxy-2,3-dihydrochromen-5-ol
SMILESCOc1ccc([C@H]2C/C(=N\C(C)c3ccccc3)c3c(O)cc(OCc4ccccc4)cc3O2)cc1O
InChIInChI=1S/C31H29NO5/c1-20(22-11-7-4-8-12-22)32-25-18-29(23-13-14-28(35-2)26(33)15-23)37-30-17-24(16-27(34)31(25)30)36-19-21-9-5-3-6-10-21/h3-17,20,29,33-34H,18-19H2,1-2H3/b32-25+/t20?,29-/m1/s1
InChIKeyBWPFBCYWSPYJSN-SXUNDVSDSA-N
MW495.58 g/mol
LogP6.76
Rot. Bonds7

About (2R)-2-(3-hydroxy-4-methoxyphenyl)-4-(1-phenylethylimino)-7-phenylmethoxy-2,3-dihydrochromen-5-ol

(2R)-2-(3-hydroxy-4-methoxyphenyl)-4-(1-phenylethylimino)-7-phenylmethoxy-2,3-dihydrochromen-5-ol (PubChem CID 171379420) has the molecular formula C31H29NO5 and a molecular weight of 495.58 g/mol. Its IUPAC name is (2R)-2-(3-hydroxy-4-methoxyphenyl)-4-(1-phenylethylimino)-7-phenylmethoxy-2,3-dihydrochromen-5-ol.

Molecular Properties

Compound Name(2R)-2-(3-hydroxy-4-methoxyphenyl)-4-(1-phenylethylimino)-7-phenylmethoxy-2,3-dihydrochromen-5-ol
PubChem CID171379420
Molecular FormulaC31H29NO5
Molecular Weight495.58 g/mol
Exact Mass495.20
IUPAC Name(2R)-2-(3-hydroxy-4-methoxyphenyl)-4-(1-phenylethylimino)-7-phenylmethoxy-2,3-dihydrochromen-5-ol
SMILESCOc1ccc([C@H]2C/C(=N\C(C)c3ccccc3)c3c(O)cc(OCc4ccccc4)cc3O2)cc1O
InChIInChI=1S/C31H29NO5/c1-20(22-11-7-4-8-12-22)32-25-18-29(23-13-14-28(35-2)26(33)15-23)37-30-17-24(16-27(34)31(25)30)36-19-21-9-5-3-6-10-21/h3-17,20,29,33-34H,18-19H2,1-2H3/b32-25+/t20?,29-/m1/s1
InChIKeyBWPFBCYWSPYJSN-SXUNDVSDSA-N
XLogP6.76
TPSA80.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.58
LogP ≤ 56.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-7-[(1-benzyltriazol-4-yl)methoxy]-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one
CID 162656646
5-hydroxy-7-phenylmethoxy-2-(4-phenylmethoxyphenyl)-2,3-dihydrochromen-4-one
CID 54587409
3-[[5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]propane-1-sulfonate
CID 140666566
8-hydroxy-3-(4-methoxy-3-phenylmethoxyphenyl)-3,4-dihydroisochromen-1-one
CID 11047051
(2S,4E)-2-(4-hydroxyphenyl)-7-methoxy-4-(phenylhydrazinylidene)-2,3-dihydrochromen-5-ol
CID 171358364
2-[[4-[[(2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxymethyl]triazol-1-yl]methyl]benzonitrile
CID 162655319
(2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[[1-[[2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methoxy]-2,3-dihydrochromen-4-one
CID 162657520
3,4,5-trihydroxy-6-[[5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxane-2-carboxylic acid
CID 74430295
2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydrochromen-4-one;7-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one;7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydrochromen-4-one;5-hydroxy-7-methoxy-2-phenyl-2,3-dihydrochromen-4-one;7-hydroxy-5-methoxy-2-phenyl-2,3-dihydrochromen-4-one;7-hydroxy-2-phenyl-2,3-dihydrochromen-4-one
CID 162207047
(2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-6-methoxy-2,3-dihydrochromen-4-one
CID 56850105
(2R)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
CID 163088179
(2S)-5-hydroxy-7-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one
CID 166662191

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3-hydroxy-4-methoxyphenyl)-4-(1-phenylethylimino)-7-phenylmethoxy-2,3-dihydrochromen-5-ol?
The IUPAC name of (2R)-2-(3-hydroxy-4-methoxyphenyl)-4-(1-phenylethylimino)-7-phenylmethoxy-2,3-dihydrochromen-5-ol (CID 171379420) is (2R)-2-(3-hydroxy-4-methoxyphenyl)-4-(1-phenylethylimino)-7-phenylmethoxy-2,3-dihydrochromen-5-ol.
What is the SMILES notation for (2R)-2-(3-hydroxy-4-methoxyphenyl)-4-(1-phenylethylimino)-7-phenylmethoxy-2,3-dihydrochromen-5-ol?
The canonical SMILES for (2R)-2-(3-hydroxy-4-methoxyphenyl)-4-(1-phenylethylimino)-7-phenylmethoxy-2,3-dihydrochromen-5-ol is COc1ccc([C@H]2C/C(=N\C(C)c3ccccc3)c3c(O)cc(OCc4ccccc4)cc3O2)cc1O.
What is the InChIKey of (2R)-2-(3-hydroxy-4-methoxyphenyl)-4-(1-phenylethylimino)-7-phenylmethoxy-2,3-dihydrochromen-5-ol?
The InChIKey is BWPFBCYWSPYJSN-SXUNDVSDSA-N. The full InChI is InChI=1S/C31H29NO5/c1-20(22-11-7-4-8-12-22)32-25-18-29(23-13-14-28(35-2)26(33)15-23)37-30-17-24(16-27(34)31(25)30)36-19-21-9-5-3-6-10-21/h3-17,20,29,33-34H,18-19H2,1-2H3/b32-25+/t20?,29-/m1/s1.
What are the key properties of (2R)-2-(3-hydroxy-4-methoxyphenyl)-4-(1-phenylethylimino)-7-phenylmethoxy-2,3-dihydrochromen-5-ol?
(2R)-2-(3-hydroxy-4-methoxyphenyl)-4-(1-phenylethylimino)-7-phenylmethoxy-2,3-dihydrochromen-5-ol has a molecular weight of 495.58 g/mol, XLogP of 6.76, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3-hydroxy-4-methoxyphenyl)-4-(1-phenylethylimino)-7-phenylmethoxy-2,3-dihydrochromen-5-ol is sourced from PubChem (CID 171379420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).