[2-[[4-[(2,6-ditert-butyl-4-hydroxybenzoyl)amino]phenoxy]methyl]-4-hydroxyimino-2,5,7,8-tetramethyl-3H-chromen-6-yl] acetate

C37H46N2O7 — CID 85047495

IUPAC[2-[[4-[(2,6-ditert-butyl-4-hydroxybenzoyl)amino]phenoxy]methyl]-4-hydroxyimino-2,5,7,8-tetramethyl-3H-chromen-6-yl] acetate
SMILESCC(=O)Oc1c(C)c(C)c2c(c1C)C(=NO)CC(C)(COc1ccc(NC(=O)c3c(C(C)(C)C)cc(O)cc3C(C)(C)C)cc1)O2
InChIInChI=1S/C37H46N2O7/c1-20-21(2)33-30(22(3)32(20)45-23(4)40)29(39-43)18-37(11,46-33)19-44-26-14-12-24(13-15-26)38-34(42)31-27(35(5,6)7)16-25(41)17-28(31)36(8,9)10/h12-17,41,43H,18-19H2,1-11H3,(H,38,42)
InChIKeyKILJAYNKWTXHCF-UHFFFAOYSA-N
MW630.78 g/mol
LogP7.89
Rot. Bonds6

About [2-[[4-[(2,6-ditert-butyl-4-hydroxybenzoyl)amino]phenoxy]methyl]-4-hydroxyimino-2,5,7,8-tetramethyl-3H-chromen-6-yl] acetate

[2-[[4-[(2,6-ditert-butyl-4-hydroxybenzoyl)amino]phenoxy]methyl]-4-hydroxyimino-2,5,7,8-tetramethyl-3H-chromen-6-yl] acetate (PubChem CID 85047495) has the molecular formula C37H46N2O7 and a molecular weight of 630.78 g/mol. Its IUPAC name is [2-[[4-[(2,6-ditert-butyl-4-hydroxybenzoyl)amino]phenoxy]methyl]-4-hydroxyimino-2,5,7,8-tetramethyl-3H-chromen-6-yl] acetate.

Molecular Properties

Compound Name[2-[[4-[(2,6-ditert-butyl-4-hydroxybenzoyl)amino]phenoxy]methyl]-4-hydroxyimino-2,5,7,8-tetramethyl-3H-chromen-6-yl] acetate
PubChem CID85047495
Molecular FormulaC37H46N2O7
Molecular Weight630.78 g/mol
Exact Mass630.33
IUPAC Name[2-[[4-[(2,6-ditert-butyl-4-hydroxybenzoyl)amino]phenoxy]methyl]-4-hydroxyimino-2,5,7,8-tetramethyl-3H-chromen-6-yl] acetate
SMILESCC(=O)Oc1c(C)c(C)c2c(c1C)C(=NO)CC(C)(COc1ccc(NC(=O)c3c(C(C)(C)C)cc(O)cc3C(C)(C)C)cc1)O2
InChIInChI=1S/C37H46N2O7/c1-20-21(2)33-30(22(3)32(20)45-23(4)40)29(39-43)18-37(11,46-33)19-44-26-14-12-24(13-15-26)38-34(42)31-27(35(5,6)7)16-25(41)17-28(31)36(8,9)10/h12-17,41,43H,18-19H2,1-11H3,(H,38,42)
InChIKeyKILJAYNKWTXHCF-UHFFFAOYSA-N
XLogP7.89
TPSA126.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.78
LogP ≤ 57.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-[[4-[(2,6-ditert-butyl-4-hydroxybenzoyl)amino]phenoxy]methyl]-2,5,7,8-tetramethyl-4-oxo-3H-chromen-6-yl] acetate
CID 139881931
methyl 6-[[4-[(6-acetyloxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methoxy]phenyl]carbamoyl]pyridine-3-carboxylate
CID 139881907
N-[4-[[2,5,7,8-tetramethyl-4-oxo-6-(pyridine-3-carbonylamino)-3H-chromen-2-yl]methoxy]phenyl]pyridine-3-carboxamide
CID 139881932
[4,6-ditert-butyl-2-[[4-(diaminomethylideneamino)phenoxy]methyl]-2-methyl-3H-1-benzofuran-5-yl] acetate
CID 23288027
[2-[(4-aminophenoxy)methyl]-4,6-ditert-butyl-2-methyl-3H-1-benzofuran-5-yl] acetate
CID 23288021
[2-[[4-(benzylsulfonylamino)phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate
CID 139881971
ethyl 3-[4-[(6-acetyl-7-acetyloxy-2,8-dimethyl-4-oxo-3H-chromen-2-yl)methoxy]phenyl]-2-chloropropanoate
CID 19846288
(4-methoxyimino-5,7,8-trimethylspiro[3H-chromene-2,1'-cyclobutane]-6-yl) acetate
CID 86605478
[2,5,7,8-tetramethyl-2-[[4-[methyl-(2-phenylacetyl)amino]phenoxy]methyl]-3,4-dihydrochromen-6-yl] acetate
CID 139881949
2-[4-[(4,6-ditert-butyl-5-hydroxy-2-methyl-3H-1-benzofuran-2-yl)methoxy]phenyl]guanidine
CID 23288024
[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

Frequently Asked Questions

What is the IUPAC name of [2-[[4-[(2,6-ditert-butyl-4-hydroxybenzoyl)amino]phenoxy]methyl]-4-hydroxyimino-2,5,7,8-tetramethyl-3H-chromen-6-yl] acetate?
The IUPAC name of [2-[[4-[(2,6-ditert-butyl-4-hydroxybenzoyl)amino]phenoxy]methyl]-4-hydroxyimino-2,5,7,8-tetramethyl-3H-chromen-6-yl] acetate (CID 85047495) is [2-[[4-[(2,6-ditert-butyl-4-hydroxybenzoyl)amino]phenoxy]methyl]-4-hydroxyimino-2,5,7,8-tetramethyl-3H-chromen-6-yl] acetate.
What is the SMILES notation for [2-[[4-[(2,6-ditert-butyl-4-hydroxybenzoyl)amino]phenoxy]methyl]-4-hydroxyimino-2,5,7,8-tetramethyl-3H-chromen-6-yl] acetate?
The canonical SMILES for [2-[[4-[(2,6-ditert-butyl-4-hydroxybenzoyl)amino]phenoxy]methyl]-4-hydroxyimino-2,5,7,8-tetramethyl-3H-chromen-6-yl] acetate is CC(=O)Oc1c(C)c(C)c2c(c1C)C(=NO)CC(C)(COc1ccc(NC(=O)c3c(C(C)(C)C)cc(O)cc3C(C)(C)C)cc1)O2.
What is the InChIKey of [2-[[4-[(2,6-ditert-butyl-4-hydroxybenzoyl)amino]phenoxy]methyl]-4-hydroxyimino-2,5,7,8-tetramethyl-3H-chromen-6-yl] acetate?
The InChIKey is KILJAYNKWTXHCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46N2O7/c1-20-21(2)33-30(22(3)32(20)45-23(4)40)29(39-43)18-37(11,46-33)19-44-26-14-12-24(13-15-26)38-34(42)31-27(35(5,6)7)16-25(41)17-28(31)36(8,9)10/h12-17,41,43H,18-19H2,1-11H3,(H,38,42).
What are the key properties of [2-[[4-[(2,6-ditert-butyl-4-hydroxybenzoyl)amino]phenoxy]methyl]-4-hydroxyimino-2,5,7,8-tetramethyl-3H-chromen-6-yl] acetate?
[2-[[4-[(2,6-ditert-butyl-4-hydroxybenzoyl)amino]phenoxy]methyl]-4-hydroxyimino-2,5,7,8-tetramethyl-3H-chromen-6-yl] acetate has a molecular weight of 630.78 g/mol, XLogP of 7.89, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-[(2,6-ditert-butyl-4-hydroxybenzoyl)amino]phenoxy]methyl]-4-hydroxyimino-2,5,7,8-tetramethyl-3H-chromen-6-yl] acetate is sourced from PubChem (CID 85047495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).