tert-butyl 2-[(4-fluorobenzoyl)amino]-4-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]benzoate

C29H30FNO6 — CID 67342396

IUPACtert-butyl 2-[(4-fluorobenzoyl)amino]-4-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]benzoate
SMILESCC(C)(C)OC(=O)Oc1ccc(-c2ccc(C(=O)OC(C)(C)C)c(NC(=O)c3ccc(F)cc3)c2)cc1
InChIInChI=1S/C29H30FNO6/c1-28(2,3)36-26(33)23-16-11-20(17-24(23)31-25(32)19-7-12-21(30)13-8-19)18-9-14-22(15-10-18)35-27(34)37-29(4,5)6/h7-17H,1-6H3,(H,31,32)
InChIKeyRYNBGJJLTHCAPX-UHFFFAOYSA-N
MW507.56 g/mol
LogP7.01
Rot. Bonds5

About tert-butyl 2-[(4-fluorobenzoyl)amino]-4-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]benzoate

tert-butyl 2-[(4-fluorobenzoyl)amino]-4-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]benzoate (PubChem CID 67342396) has the molecular formula C29H30FNO6 and a molecular weight of 507.56 g/mol. Its IUPAC name is tert-butyl 2-[(4-fluorobenzoyl)amino]-4-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]benzoate.

Molecular Properties

Compound Nametert-butyl 2-[(4-fluorobenzoyl)amino]-4-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]benzoate
PubChem CID67342396
Molecular FormulaC29H30FNO6
Molecular Weight507.56 g/mol
Exact Mass507.21
IUPAC Nametert-butyl 2-[(4-fluorobenzoyl)amino]-4-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]benzoate
SMILESCC(C)(C)OC(=O)Oc1ccc(-c2ccc(C(=O)OC(C)(C)C)c(NC(=O)c3ccc(F)cc3)c2)cc1
InChIInChI=1S/C29H30FNO6/c1-28(2,3)36-26(33)23-16-11-20(17-24(23)31-25(32)19-7-12-21(30)13-8-19)18-9-14-22(15-10-18)35-27(34)37-29(4,5)6/h7-17H,1-6H3,(H,31,32)
InChIKeyRYNBGJJLTHCAPX-UHFFFAOYSA-N
XLogP7.01
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.56
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-(1-benzofuran-2-yl)-2-[(4-fluorobenzoyl)amino]benzoate
CID 67344778
tert-butyl (4-fluorophenyl) carbonate
CID 67162624
tert-butyl 2-[(4-fluorobenzoyl)amino]-4-[(E)-2-(3-methoxyphenyl)ethenyl]benzoate
CID 67342390
tert-butyl 4-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-nitrobenzoate
CID 91607292
tert-butyl 4-(2,4-difluorophenyl)-2-[(5-pyrrol-1-ylpyridine-3-carbonyl)amino]benzoate
CID 140539357
tert-butyl 4-(2-fluorophenyl)-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate
CID 58508706
tert-butyl 2-[[4-(dimethylamino)-2-methylbenzoyl]amino]-4-phenylbenzoate
CID 58508662
N-[5-(4-fluorophenyl)-2-hydroxyphenyl]-4-methylsulfanylbenzamide
CID 168913853
2-benzamido-4-[4-(trifluoromethoxy)phenyl]benzoic acid
CID 67342853
methyl 4-fluoro-2-[(4-iodobenzoyl)amino]benzoate
CID 60787444
tert-butyl 2-amino-4-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]benzoate
CID 68958545
tert-butyl 2-[(5-bromopyridine-2-carbonyl)amino]-4-phenylbenzoate
CID 58508787

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4-fluorobenzoyl)amino]-4-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]benzoate?
The IUPAC name of tert-butyl 2-[(4-fluorobenzoyl)amino]-4-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]benzoate (CID 67342396) is tert-butyl 2-[(4-fluorobenzoyl)amino]-4-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]benzoate.
What is the SMILES notation for tert-butyl 2-[(4-fluorobenzoyl)amino]-4-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]benzoate?
The canonical SMILES for tert-butyl 2-[(4-fluorobenzoyl)amino]-4-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]benzoate is CC(C)(C)OC(=O)Oc1ccc(-c2ccc(C(=O)OC(C)(C)C)c(NC(=O)c3ccc(F)cc3)c2)cc1.
What is the InChIKey of tert-butyl 2-[(4-fluorobenzoyl)amino]-4-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]benzoate?
The InChIKey is RYNBGJJLTHCAPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FNO6/c1-28(2,3)36-26(33)23-16-11-20(17-24(23)31-25(32)19-7-12-21(30)13-8-19)18-9-14-22(15-10-18)35-27(34)37-29(4,5)6/h7-17H,1-6H3,(H,31,32).
What are the key properties of tert-butyl 2-[(4-fluorobenzoyl)amino]-4-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]benzoate?
tert-butyl 2-[(4-fluorobenzoyl)amino]-4-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]benzoate has a molecular weight of 507.56 g/mol, XLogP of 7.01, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(4-fluorobenzoyl)amino]-4-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]benzoate is sourced from PubChem (CID 67342396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).