[2-[[4-[(ethoxycarbonylamino)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate

C26H33NO6 — CID 139881947

IUPAC[2-[[4-[(ethoxycarbonylamino)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate
SMILESCCOC(=O)NCc1ccc(OCC2(C)CCc3c(C)c(OC(C)=O)c(C)c(C)c3O2)cc1
InChIInChI=1S/C26H33NO6/c1-7-30-25(29)27-14-20-8-10-21(11-9-20)31-15-26(6)13-12-22-18(4)23(32-19(5)28)16(2)17(3)24(22)33-26/h8-11H,7,12-15H2,1-6H3,(H,27,29)
InChIKeyZOSBKACRPMFVKG-UHFFFAOYSA-N
MW455.55 g/mol
LogP4.95
Rot. Bonds7

About [2-[[4-[(ethoxycarbonylamino)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate

[2-[[4-[(ethoxycarbonylamino)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate (PubChem CID 139881947) has the molecular formula C26H33NO6 and a molecular weight of 455.55 g/mol. Its IUPAC name is [2-[[4-[(ethoxycarbonylamino)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate.

Molecular Properties

Compound Name[2-[[4-[(ethoxycarbonylamino)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate
PubChem CID139881947
Molecular FormulaC26H33NO6
Molecular Weight455.55 g/mol
Exact Mass455.23
IUPAC Name[2-[[4-[(ethoxycarbonylamino)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate
SMILESCCOC(=O)NCc1ccc(OCC2(C)CCc3c(C)c(OC(C)=O)c(C)c(C)c3O2)cc1
InChIInChI=1S/C26H33NO6/c1-7-30-25(29)27-14-20-8-10-21(11-9-20)31-15-26(6)13-12-22-18(4)23(32-19(5)28)16(2)17(3)24(22)33-26/h8-11H,7,12-15H2,1-6H3,(H,27,29)
InChIKeyZOSBKACRPMFVKG-UHFFFAOYSA-N
XLogP4.95
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.55
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[[4-(benzylsulfonylamino)phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate
CID 139881971
[2,5,7,8-tetramethyl-2-[[4-[methyl-(2-phenylacetyl)amino]phenoxy]methyl]-3,4-dihydrochromen-6-yl] acetate
CID 139881949
[2,5,7,8-tetramethyl-2-(2-oxoethyl)-3,4-dihydrochromen-6-yl] acetate
CID 21432281
[2-[(4-aminophenoxy)methyl]-2,8-dimethyl-3,4-dihydrochromen-7-yl] acetate
CID 15671139
[2-[2-(2,6-dimethylanilino)-2-sulfanylideneethyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate
CID 139645257
[2-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] 4-(2-acetamidoethylamino)-4-oxobutanoate
CID 57403587
[2-[2-(3,3-dimethyloxiran-2-yl)ethyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate
CID 101470366
4-hydroxy-5-[[4-[(6-methoxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methoxy]phenyl]methyl]-3H-1,3-thiazol-2-one
CID 90707520
[2-[(N-butylanilino)methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate
CID 19024037
[2-[2-(dimethylamino)propylcarbamoyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate
CID 10872513
5-[[4-[[2,5,7,8-tetramethyl-6-(2-morpholin-4-yl-2-oxoethoxy)-3,4-dihydrochromen-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 139636554
[(2S)-2,5,7,8-tetramethyl-2-[(4S,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] acetate
CID 7059472

Frequently Asked Questions

What is the IUPAC name of [2-[[4-[(ethoxycarbonylamino)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate?
The IUPAC name of [2-[[4-[(ethoxycarbonylamino)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate (CID 139881947) is [2-[[4-[(ethoxycarbonylamino)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate.
What is the SMILES notation for [2-[[4-[(ethoxycarbonylamino)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate?
The canonical SMILES for [2-[[4-[(ethoxycarbonylamino)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate is CCOC(=O)NCc1ccc(OCC2(C)CCc3c(C)c(OC(C)=O)c(C)c(C)c3O2)cc1.
What is the InChIKey of [2-[[4-[(ethoxycarbonylamino)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate?
The InChIKey is ZOSBKACRPMFVKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33NO6/c1-7-30-25(29)27-14-20-8-10-21(11-9-20)31-15-26(6)13-12-22-18(4)23(32-19(5)28)16(2)17(3)24(22)33-26/h8-11H,7,12-15H2,1-6H3,(H,27,29).
What are the key properties of [2-[[4-[(ethoxycarbonylamino)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate?
[2-[[4-[(ethoxycarbonylamino)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate has a molecular weight of 455.55 g/mol, XLogP of 4.95, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-[(ethoxycarbonylamino)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate is sourced from PubChem (CID 139881947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).