1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(6-methoxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methoxymethyl]triazole

C28H37N3O5 — CID 139477699

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(6-methoxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methoxymethyl]triazole
SMILESCOc1ccc(CCn2cc(COCC3(C)CCc4c(C)c(OC)c(C)c(C)c4O3)nn2)cc1OC
InChIInChI=1S/C28H37N3O5/c1-18-19(2)27-23(20(3)26(18)34-7)10-12-28(4,36-27)17-35-16-22-15-31(30-29-22)13-11-21-8-9-24(32-5)25(14-21)33-6/h8-9,14-15H,10-13,16-17H2,1-7H3
InChIKeyMPFVRDXIMJYJIZ-UHFFFAOYSA-N
MW495.62 g/mol
LogP4.77
Rot. Bonds10

About 1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(6-methoxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methoxymethyl]triazole

1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(6-methoxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methoxymethyl]triazole (PubChem CID 139477699) has the molecular formula C28H37N3O5 and a molecular weight of 495.62 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(6-methoxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methoxymethyl]triazole.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(6-methoxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methoxymethyl]triazole
PubChem CID139477699
Molecular FormulaC28H37N3O5
Molecular Weight495.62 g/mol
Exact Mass495.27
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(6-methoxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methoxymethyl]triazole
SMILESCOc1ccc(CCn2cc(COCC3(C)CCc4c(C)c(OC)c(C)c(C)c4O3)nn2)cc1OC
InChIInChI=1S/C28H37N3O5/c1-18-19(2)27-23(20(3)26(18)34-7)10-12-28(4,36-27)17-35-16-22-15-31(30-29-22)13-11-21-8-9-24(32-5)25(14-21)33-6/h8-9,14-15H,10-13,16-17H2,1-7H3
InChIKeyMPFVRDXIMJYJIZ-UHFFFAOYSA-N
XLogP4.77
TPSA76.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.62
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-[2-(3-bromo-4-methoxyphenyl)ethyl]-4-[[1-[2-(3-bromo-4-methoxyphenyl)ethyl]triazol-4-yl]methoxymethyl]triazole
CID 129246784
2-[1-[2-(3,4-dimethoxyphenyl)ethyl]triazol-4-yl]propan-2-amine
CID 154687583
(2R)-6-methoxy-2,5,7,8-tetramethyl-2-[(4R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromene
CID 146823201
(2S)-2-ethynyl-6-methoxy-2,5,7,8-tetramethyl-3,4-dihydrochromene
CID 14478580
2,5,7,8-tetramethyl-2-[[3-[(N-methylanilino)methyl]phenyl]methoxymethyl]-3,4-dihydrochromen-6-ol
CID 15337773
anisole;ethane;methane;6-methoxy-2,2,5,7,8-pentamethyl-3,4-dihydrochromene
CID 159203763
1-[(3,4-dimethoxyphenyl)methoxymethyl]cyclopentan-1-amine
CID 64572667
2,6-bis[2-(3,4-dimethoxyphenyl)ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 2731133
3-[2-(3,4-dimethoxyphenyl)ethyl]-5,5-dimethyl-1,3-oxazolidine-2,4-dione
CID 11109127
2-(3,4-dimethoxyphenyl)-5,6,7,8-tetramethoxychromen-4-one;(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol
CID 11984539
6-[2-(3,4-dimethoxyphenyl)ethyl]-1,4,5,7-tetramethylpyrrolo[3,4-d]pyridazine
CID 944065
(2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[[1-[[(2R)-6-hydroxy-2,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-5-yl]methyl]triazol-4-yl]methoxy]oxane-3,4,5-triol
CID 45113600

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(6-methoxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methoxymethyl]triazole?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(6-methoxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methoxymethyl]triazole (CID 139477699) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(6-methoxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methoxymethyl]triazole.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(6-methoxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methoxymethyl]triazole?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(6-methoxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methoxymethyl]triazole is COc1ccc(CCn2cc(COCC3(C)CCc4c(C)c(OC)c(C)c(C)c4O3)nn2)cc1OC.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(6-methoxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methoxymethyl]triazole?
The InChIKey is MPFVRDXIMJYJIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O5/c1-18-19(2)27-23(20(3)26(18)34-7)10-12-28(4,36-27)17-35-16-22-15-31(30-29-22)13-11-21-8-9-24(32-5)25(14-21)33-6/h8-9,14-15H,10-13,16-17H2,1-7H3.
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(6-methoxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methoxymethyl]triazole?
1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(6-methoxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methoxymethyl]triazole has a molecular weight of 495.62 g/mol, XLogP of 4.77, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(6-methoxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methoxymethyl]triazole is sourced from PubChem (CID 139477699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).