(3,5-ditert-butyl-4-hydroxyphenyl)methyl N-[6-[(4-benzoyl-3-hydroxyphenoxy)carbonylamino]hexyl]carbamate

C36H46N2O7 — CID 100921176

IUPAC(3,5-ditert-butyl-4-hydroxyphenyl)methyl N-[6-[(4-benzoyl-3-hydroxyphenoxy)carbonylamino]hexyl]carbamate
SMILESCC(C)(C)c1cc(COC(=O)NCCCCCCNC(=O)Oc2ccc(C(=O)c3ccccc3)c(O)c2)cc(C(C)(C)C)c1O
InChIInChI=1S/C36H46N2O7/c1-35(2,3)28-20-24(21-29(32(28)41)36(4,5)6)23-44-33(42)37-18-12-7-8-13-19-38-34(43)45-26-16-17-27(30(39)22-26)31(40)25-14-10-9-11-15-25/h9-11,14-17,20-22,39,41H,7-8,12-13,18-19,23H2,1-6H3,(H,37,42)(H,38,43)
InChIKeyKKVXZUXVBUDTEV-UHFFFAOYSA-N
MW618.77 g/mol
LogP7.50
Rot. Bonds12

About (3,5-ditert-butyl-4-hydroxyphenyl)methyl N-[6-[(4-benzoyl-3-hydroxyphenoxy)carbonylamino]hexyl]carbamate

(3,5-ditert-butyl-4-hydroxyphenyl)methyl N-[6-[(4-benzoyl-3-hydroxyphenoxy)carbonylamino]hexyl]carbamate (PubChem CID 100921176) has the molecular formula C36H46N2O7 and a molecular weight of 618.77 g/mol. Its IUPAC name is (3,5-ditert-butyl-4-hydroxyphenyl)methyl N-[6-[(4-benzoyl-3-hydroxyphenoxy)carbonylamino]hexyl]carbamate.

Molecular Properties

Compound Name(3,5-ditert-butyl-4-hydroxyphenyl)methyl N-[6-[(4-benzoyl-3-hydroxyphenoxy)carbonylamino]hexyl]carbamate
PubChem CID100921176
Molecular FormulaC36H46N2O7
Molecular Weight618.77 g/mol
Exact Mass618.33
IUPAC Name(3,5-ditert-butyl-4-hydroxyphenyl)methyl N-[6-[(4-benzoyl-3-hydroxyphenoxy)carbonylamino]hexyl]carbamate
SMILESCC(C)(C)c1cc(COC(=O)NCCCCCCNC(=O)Oc2ccc(C(=O)c3ccccc3)c(O)c2)cc(C(C)(C)C)c1O
InChIInChI=1S/C36H46N2O7/c1-35(2,3)28-20-24(21-29(32(28)41)36(4,5)6)23-44-33(42)37-18-12-7-8-13-19-38-34(43)45-26-16-17-27(30(39)22-26)31(40)25-14-10-9-11-15-25/h9-11,14-17,20-22,39,41H,7-8,12-13,18-19,23H2,1-6H3,(H,37,42)(H,38,43)
InChIKeyKKVXZUXVBUDTEV-UHFFFAOYSA-N
XLogP7.50
TPSA134.19 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.77
LogP ≤ 57.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3,5-ditert-butyl-4-hydroxyphenyl)methyl N-[6-[(3,5-ditert-butyl-4-hydroxyphenyl)methoxycarbonylamino]hexyl]carbamate
CID 100920458
[4-(3,5-ditert-butyl-4-hydroxybenzoyl)-3-hydroxyphenyl] 3,5-ditert-butyl-4-hydroxybenzoate
CID 19733940
tris((3,5-ditert-butyl-4-hydroxyphenyl)methyl benzoate);phosphorous acid
CID 175341623
(4-acetyl-3-hydroxyphenyl) N-octylcarbamate
CID 22971769
benzyl N-[6-(methylamino)hexyl]carbamate
CID 14423361
benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
3-O-tert-butyl 1-O-(3,4-dimethylphenyl) (2R)-2-amino-2-[4-(phenylmethoxycarbonylamino)butyl]propanedioate
CID 149436851
(4-heptadecoxy-2-hydroxyphenyl)-phenylmethanone
CID 21448860
benzyl N-(8-bromooctyl)carbamate
CID 86200547
CID 175499515
CID 175499515

Frequently Asked Questions

What is the IUPAC name of (3,5-ditert-butyl-4-hydroxyphenyl)methyl N-[6-[(4-benzoyl-3-hydroxyphenoxy)carbonylamino]hexyl]carbamate?
The IUPAC name of (3,5-ditert-butyl-4-hydroxyphenyl)methyl N-[6-[(4-benzoyl-3-hydroxyphenoxy)carbonylamino]hexyl]carbamate (CID 100921176) is (3,5-ditert-butyl-4-hydroxyphenyl)methyl N-[6-[(4-benzoyl-3-hydroxyphenoxy)carbonylamino]hexyl]carbamate.
What is the SMILES notation for (3,5-ditert-butyl-4-hydroxyphenyl)methyl N-[6-[(4-benzoyl-3-hydroxyphenoxy)carbonylamino]hexyl]carbamate?
The canonical SMILES for (3,5-ditert-butyl-4-hydroxyphenyl)methyl N-[6-[(4-benzoyl-3-hydroxyphenoxy)carbonylamino]hexyl]carbamate is CC(C)(C)c1cc(COC(=O)NCCCCCCNC(=O)Oc2ccc(C(=O)c3ccccc3)c(O)c2)cc(C(C)(C)C)c1O.
What is the InChIKey of (3,5-ditert-butyl-4-hydroxyphenyl)methyl N-[6-[(4-benzoyl-3-hydroxyphenoxy)carbonylamino]hexyl]carbamate?
The InChIKey is KKVXZUXVBUDTEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46N2O7/c1-35(2,3)28-20-24(21-29(32(28)41)36(4,5)6)23-44-33(42)37-18-12-7-8-13-19-38-34(43)45-26-16-17-27(30(39)22-26)31(40)25-14-10-9-11-15-25/h9-11,14-17,20-22,39,41H,7-8,12-13,18-19,23H2,1-6H3,(H,37,42)(H,38,43).
What are the key properties of (3,5-ditert-butyl-4-hydroxyphenyl)methyl N-[6-[(4-benzoyl-3-hydroxyphenoxy)carbonylamino]hexyl]carbamate?
(3,5-ditert-butyl-4-hydroxyphenyl)methyl N-[6-[(4-benzoyl-3-hydroxyphenoxy)carbonylamino]hexyl]carbamate has a molecular weight of 618.77 g/mol, XLogP of 7.50, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-ditert-butyl-4-hydroxyphenyl)methyl N-[6-[(4-benzoyl-3-hydroxyphenoxy)carbonylamino]hexyl]carbamate is sourced from PubChem (CID 100921176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).