tert-butyl 4-phenoxy-2-[(5-pyrrol-1-ylpyridine-3-carbonyl)amino]benzoate

C27H25N3O4 — CID 67343078

IUPACtert-butyl 4-phenoxy-2-[(5-pyrrol-1-ylpyridine-3-carbonyl)amino]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(Oc2ccccc2)cc1NC(=O)c1cncc(-n2cccc2)c1
InChIInChI=1S/C27H25N3O4/c1-27(2,3)34-26(32)23-12-11-22(33-21-9-5-4-6-10-21)16-24(23)29-25(31)19-15-20(18-28-17-19)30-13-7-8-14-30/h4-18H,1-3H3,(H,29,31)
InChIKeyRJYZCPSPJDUQRT-UHFFFAOYSA-N
MW455.51 g/mol
LogP5.87
Rot. Bonds6

About tert-butyl 4-phenoxy-2-[(5-pyrrol-1-ylpyridine-3-carbonyl)amino]benzoate

tert-butyl 4-phenoxy-2-[(5-pyrrol-1-ylpyridine-3-carbonyl)amino]benzoate (PubChem CID 67343078) has the molecular formula C27H25N3O4 and a molecular weight of 455.51 g/mol. Its IUPAC name is tert-butyl 4-phenoxy-2-[(5-pyrrol-1-ylpyridine-3-carbonyl)amino]benzoate.

Molecular Properties

Compound Nametert-butyl 4-phenoxy-2-[(5-pyrrol-1-ylpyridine-3-carbonyl)amino]benzoate
PubChem CID67343078
Molecular FormulaC27H25N3O4
Molecular Weight455.51 g/mol
Exact Mass455.18
IUPAC Nametert-butyl 4-phenoxy-2-[(5-pyrrol-1-ylpyridine-3-carbonyl)amino]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(Oc2ccccc2)cc1NC(=O)c1cncc(-n2cccc2)c1
InChIInChI=1S/C27H25N3O4/c1-27(2,3)34-26(32)23-12-11-22(33-21-9-5-4-6-10-21)16-24(23)29-25(31)19-15-20(18-28-17-19)30-13-7-8-14-30/h4-18H,1-3H3,(H,29,31)
InChIKeyRJYZCPSPJDUQRT-UHFFFAOYSA-N
XLogP5.87
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.51
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 4-(2,4-difluorophenyl)-2-[(5-pyrrol-1-ylpyridine-3-carbonyl)amino]benzoate
CID 140539357
tert-butyl 2-[[3-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]-4-phenoxybenzoate
CID 91219214
tert-butyl 2-benzamido-4-(1-benzofuran-5-yloxy)benzoate
CID 91609775
4-phenoxy-2-(pyridine-3-carbonylamino)benzoic acid
CID 67343472
tert-butyl 4-(2-fluorophenyl)-2-[(5-phenylpyridine-3-carbonyl)amino]benzoate
CID 58508706
2-[(4-acetyloxybenzoyl)amino]-4-phenoxybenzoic acid
CID 67342997
tert-butyl 2-benzamido-4-(3-nitrophenoxy)benzenecarboperoxoate
CID 174535053
tert-butyl 2-[(2-hydroxy-5-pyridin-3-ylbenzoyl)amino]-4-phenylbenzoate
CID 58508644
2-[(3,5-dichlorobenzoyl)amino]-4-phenoxybenzoic acid
CID 67344063
ditert-butyl 4-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]benzene-1,2-dicarboxylate
CID 100990281
5-hydroxy-N-(4-phenoxyphenyl)pyridine-3-carboxamide
CID 110862644
2-benzamido-4-[4-(trifluoromethyl)phenoxy]benzoic acid
CID 67342854

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-phenoxy-2-[(5-pyrrol-1-ylpyridine-3-carbonyl)amino]benzoate?
The IUPAC name of tert-butyl 4-phenoxy-2-[(5-pyrrol-1-ylpyridine-3-carbonyl)amino]benzoate (CID 67343078) is tert-butyl 4-phenoxy-2-[(5-pyrrol-1-ylpyridine-3-carbonyl)amino]benzoate.
What is the SMILES notation for tert-butyl 4-phenoxy-2-[(5-pyrrol-1-ylpyridine-3-carbonyl)amino]benzoate?
The canonical SMILES for tert-butyl 4-phenoxy-2-[(5-pyrrol-1-ylpyridine-3-carbonyl)amino]benzoate is CC(C)(C)OC(=O)c1ccc(Oc2ccccc2)cc1NC(=O)c1cncc(-n2cccc2)c1.
What is the InChIKey of tert-butyl 4-phenoxy-2-[(5-pyrrol-1-ylpyridine-3-carbonyl)amino]benzoate?
The InChIKey is RJYZCPSPJDUQRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O4/c1-27(2,3)34-26(32)23-12-11-22(33-21-9-5-4-6-10-21)16-24(23)29-25(31)19-15-20(18-28-17-19)30-13-7-8-14-30/h4-18H,1-3H3,(H,29,31).
What are the key properties of tert-butyl 4-phenoxy-2-[(5-pyrrol-1-ylpyridine-3-carbonyl)amino]benzoate?
tert-butyl 4-phenoxy-2-[(5-pyrrol-1-ylpyridine-3-carbonyl)amino]benzoate has a molecular weight of 455.51 g/mol, XLogP of 5.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-phenoxy-2-[(5-pyrrol-1-ylpyridine-3-carbonyl)amino]benzoate is sourced from PubChem (CID 67343078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).