tert-butyl [4-[2-formyl-4-[(2-methyl-4-oxopentan-2-yl)amino]phenyl]-3-methoxyphenyl] carbonate

C25H31NO6 — CID 144650499

IUPACtert-butyl [4-[2-formyl-4-[(2-methyl-4-oxopentan-2-yl)amino]phenyl]-3-methoxyphenyl] carbonate
SMILESCOc1cc(OC(=O)OC(C)(C)C)ccc1-c1ccc(NC(C)(C)CC(C)=O)cc1C=O
InChIInChI=1S/C25H31NO6/c1-16(28)14-25(5,6)26-18-8-10-20(17(12-18)15-27)21-11-9-19(13-22(21)30-7)31-23(29)32-24(2,3)4/h8-13,15,26H,14H2,1-7H3
InChIKeyUZVMXRATZYSMJW-UHFFFAOYSA-N
MW441.52 g/mol
LogP5.66
Rot. Bonds8

About tert-butyl [4-[2-formyl-4-[(2-methyl-4-oxopentan-2-yl)amino]phenyl]-3-methoxyphenyl] carbonate

tert-butyl [4-[2-formyl-4-[(2-methyl-4-oxopentan-2-yl)amino]phenyl]-3-methoxyphenyl] carbonate (PubChem CID 144650499) has the molecular formula C25H31NO6 and a molecular weight of 441.52 g/mol. Its IUPAC name is tert-butyl [4-[2-formyl-4-[(2-methyl-4-oxopentan-2-yl)amino]phenyl]-3-methoxyphenyl] carbonate.

Molecular Properties

Compound Nametert-butyl [4-[2-formyl-4-[(2-methyl-4-oxopentan-2-yl)amino]phenyl]-3-methoxyphenyl] carbonate
PubChem CID144650499
Molecular FormulaC25H31NO6
Molecular Weight441.52 g/mol
Exact Mass441.22
IUPAC Nametert-butyl [4-[2-formyl-4-[(2-methyl-4-oxopentan-2-yl)amino]phenyl]-3-methoxyphenyl] carbonate
SMILESCOc1cc(OC(=O)OC(C)(C)C)ccc1-c1ccc(NC(C)(C)CC(C)=O)cc1C=O
InChIInChI=1S/C25H31NO6/c1-16(28)14-25(5,6)26-18-8-10-20(17(12-18)15-27)21-11-9-19(13-22(21)30-7)31-23(29)32-24(2,3)4/h8-13,15,26H,14H2,1-7H3
InChIKeyUZVMXRATZYSMJW-UHFFFAOYSA-N
XLogP5.66
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.52
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-[4-[2,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-6-[2-formyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-1,3,5-triazin-2-yl]-5-formylphenyl] tert-butyl carbonate
CID 20702906
[3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl] formate
CID 174976260
(4-formyl-3-methoxyphenyl) acetate
CID 22633336
tert-butyl [6-(2-trimethylsilylethenyl)naphthalen-2-yl] carbonate
CID 68894803
(3,4-dimethoxyphenyl) methyl carbonate
CID 175298051
tert-butyl 4-formyl-3-methoxybenzoate
CID 10513965
[4-(4-anilinoanilino)phenyl] tert-butyl carbonate
CID 19763252
tert-butyl 2-(3-formyl-4-methoxyphenoxy)-2-methylpropanoate
CID 23159349
tert-butyl N-(3-formyl-4-hydroxy-5-methoxyphenyl)carbamate
CID 84808067
N-(4-acetamidophenyl)-2-(2-formyl-4-methoxyphenoxy)acetamide
CID 8634202
[4-(3-formyl-4-pyridinyl)-3-methoxyphenyl]carbamic acid
CID 90357565
[4-[2-[4-[1,1-bis(4-methoxycarbonyloxyphenyl)ethyl]phenyl]propan-2-yl]phenyl] tert-butyl carbonate
CID 21360353

Frequently Asked Questions

What is the IUPAC name of tert-butyl [4-[2-formyl-4-[(2-methyl-4-oxopentan-2-yl)amino]phenyl]-3-methoxyphenyl] carbonate?
The IUPAC name of tert-butyl [4-[2-formyl-4-[(2-methyl-4-oxopentan-2-yl)amino]phenyl]-3-methoxyphenyl] carbonate (CID 144650499) is tert-butyl [4-[2-formyl-4-[(2-methyl-4-oxopentan-2-yl)amino]phenyl]-3-methoxyphenyl] carbonate.
What is the SMILES notation for tert-butyl [4-[2-formyl-4-[(2-methyl-4-oxopentan-2-yl)amino]phenyl]-3-methoxyphenyl] carbonate?
The canonical SMILES for tert-butyl [4-[2-formyl-4-[(2-methyl-4-oxopentan-2-yl)amino]phenyl]-3-methoxyphenyl] carbonate is COc1cc(OC(=O)OC(C)(C)C)ccc1-c1ccc(NC(C)(C)CC(C)=O)cc1C=O.
What is the InChIKey of tert-butyl [4-[2-formyl-4-[(2-methyl-4-oxopentan-2-yl)amino]phenyl]-3-methoxyphenyl] carbonate?
The InChIKey is UZVMXRATZYSMJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO6/c1-16(28)14-25(5,6)26-18-8-10-20(17(12-18)15-27)21-11-9-19(13-22(21)30-7)31-23(29)32-24(2,3)4/h8-13,15,26H,14H2,1-7H3.
What are the key properties of tert-butyl [4-[2-formyl-4-[(2-methyl-4-oxopentan-2-yl)amino]phenyl]-3-methoxyphenyl] carbonate?
tert-butyl [4-[2-formyl-4-[(2-methyl-4-oxopentan-2-yl)amino]phenyl]-3-methoxyphenyl] carbonate has a molecular weight of 441.52 g/mol, XLogP of 5.66, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [4-[2-formyl-4-[(2-methyl-4-oxopentan-2-yl)amino]phenyl]-3-methoxyphenyl] carbonate is sourced from PubChem (CID 144650499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).