tert-butyl 2-[[3-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]-4-phenoxybenzoate

C29H29N3O4 — CID 91219214

IUPACtert-butyl 2-[[3-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]-4-phenoxybenzoate
SMILESCc1cc(C)n(-c2cccc(C(=O)Nc3cc(Oc4ccccc4)ccc3C(=O)OC(C)(C)C)c2)n1
InChIInChI=1S/C29H29N3O4/c1-19-16-20(2)32(31-19)22-11-9-10-21(17-22)27(33)30-26-18-24(35-23-12-7-6-8-13-23)14-15-25(26)28(34)36-29(3,4)5/h6-18H,1-5H3,(H,30,33)
InChIKeyPVRDUSDKPBWQLJ-UHFFFAOYSA-N
MW483.57 g/mol
LogP6.49
Rot. Bonds6

About tert-butyl 2-[[3-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]-4-phenoxybenzoate

tert-butyl 2-[[3-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]-4-phenoxybenzoate (PubChem CID 91219214) has the molecular formula C29H29N3O4 and a molecular weight of 483.57 g/mol. Its IUPAC name is tert-butyl 2-[[3-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]-4-phenoxybenzoate.

Molecular Properties

Compound Nametert-butyl 2-[[3-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]-4-phenoxybenzoate
PubChem CID91219214
Molecular FormulaC29H29N3O4
Molecular Weight483.57 g/mol
Exact Mass483.22
IUPAC Nametert-butyl 2-[[3-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]-4-phenoxybenzoate
SMILESCc1cc(C)n(-c2cccc(C(=O)Nc3cc(Oc4ccccc4)ccc3C(=O)OC(C)(C)C)c2)n1
InChIInChI=1S/C29H29N3O4/c1-19-16-20(2)32(31-19)22-11-9-10-21(17-22)27(33)30-26-18-24(35-23-12-7-6-8-13-23)14-15-25(26)28(34)36-29(3,4)5/h6-18H,1-5H3,(H,30,33)
InChIKeyPVRDUSDKPBWQLJ-UHFFFAOYSA-N
XLogP6.49
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.57
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 4-phenoxy-2-[(5-pyrrol-1-ylpyridine-3-carbonyl)amino]benzoate
CID 67343078
tert-butyl 2-benzamido-4-(1-benzofuran-5-yloxy)benzoate
CID 91609775
CID 58656859
CID 58656859
N-(3,4-dimethyl-1,2-oxazol-5-yl)-3-(3,5-dimethylpyrazol-1-yl)benzamide
CID 155910477
3-[[3-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]-N-(2-methoxyethyl)-2-methylbenzamide
CID 131921932
tert-butyl 2-benzamido-4-(3-nitrophenoxy)benzenecarboperoxoate
CID 174535053
ethyl 3-(3,5-dimethylpyrazol-1-yl)benzoate
CID 50883494
N-(1,3-benzodioxol-5-yl)-3-(3,5-dimethylpyrazol-1-yl)benzamide
CID 71707580
N-(2-methylphenyl)-3-phenoxybenzamide
CID 2097138
N-(2-tert-butylphenyl)-3-phenoxybenzamide
CID 7920156
N-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)-3-(3,5-dimethylpyrazol-1-yl)benzamide
CID 155919058
4-phenoxy-2-(pyridine-3-carbonylamino)benzoic acid
CID 67343472

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[3-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]-4-phenoxybenzoate?
The IUPAC name of tert-butyl 2-[[3-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]-4-phenoxybenzoate (CID 91219214) is tert-butyl 2-[[3-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]-4-phenoxybenzoate.
What is the SMILES notation for tert-butyl 2-[[3-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]-4-phenoxybenzoate?
The canonical SMILES for tert-butyl 2-[[3-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]-4-phenoxybenzoate is Cc1cc(C)n(-c2cccc(C(=O)Nc3cc(Oc4ccccc4)ccc3C(=O)OC(C)(C)C)c2)n1.
What is the InChIKey of tert-butyl 2-[[3-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]-4-phenoxybenzoate?
The InChIKey is PVRDUSDKPBWQLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O4/c1-19-16-20(2)32(31-19)22-11-9-10-21(17-22)27(33)30-26-18-24(35-23-12-7-6-8-13-23)14-15-25(26)28(34)36-29(3,4)5/h6-18H,1-5H3,(H,30,33).
What are the key properties of tert-butyl 2-[[3-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]-4-phenoxybenzoate?
tert-butyl 2-[[3-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]-4-phenoxybenzoate has a molecular weight of 483.57 g/mol, XLogP of 6.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[3-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]-4-phenoxybenzoate is sourced from PubChem (CID 91219214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).