tert-butyl 4-ethyl-1-[(4-nitrophenyl)methyl]-3-phenylpyrrole-2-carboxylate

C24H26N2O4 — CID 100957596

IUPACtert-butyl 4-ethyl-1-[(4-nitrophenyl)methyl]-3-phenylpyrrole-2-carboxylate
SMILESCCc1cn(Cc2ccc([N+](=O)[O-])cc2)c(C(=O)OC(C)(C)C)c1-c1ccccc1
InChIInChI=1S/C24H26N2O4/c1-5-18-16-25(15-17-11-13-20(14-12-17)26(28)29)22(23(27)30-24(2,3)4)21(18)19-9-7-6-8-10-19/h6-14,16H,5,15H2,1-4H3
InChIKeyLXFATXFHKPMTBD-UHFFFAOYSA-N
MW406.48 g/mol
LogP5.63
Rot. Bonds6

About tert-butyl 4-ethyl-1-[(4-nitrophenyl)methyl]-3-phenylpyrrole-2-carboxylate

tert-butyl 4-ethyl-1-[(4-nitrophenyl)methyl]-3-phenylpyrrole-2-carboxylate (PubChem CID 100957596) has the molecular formula C24H26N2O4 and a molecular weight of 406.48 g/mol. Its IUPAC name is tert-butyl 4-ethyl-1-[(4-nitrophenyl)methyl]-3-phenylpyrrole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-ethyl-1-[(4-nitrophenyl)methyl]-3-phenylpyrrole-2-carboxylate
PubChem CID100957596
Molecular FormulaC24H26N2O4
Molecular Weight406.48 g/mol
Exact Mass406.19
IUPAC Nametert-butyl 4-ethyl-1-[(4-nitrophenyl)methyl]-3-phenylpyrrole-2-carboxylate
SMILESCCc1cn(Cc2ccc([N+](=O)[O-])cc2)c(C(=O)OC(C)(C)C)c1-c1ccccc1
InChIInChI=1S/C24H26N2O4/c1-5-18-16-25(15-17-11-13-20(14-12-17)26(28)29)22(23(27)30-24(2,3)4)21(18)19-9-7-6-8-10-19/h6-14,16H,5,15H2,1-4H3
InChIKeyLXFATXFHKPMTBD-UHFFFAOYSA-N
XLogP5.63
TPSA74.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.48
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 1-benzyl-3-(4-fluorophenyl)-4-methylpyrrole-2-carboxylate
CID 10499081
tert-butyl 2-[7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,10-bis[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 50936681
tert-butyl N-benzyl-N-(4-nitrobenzoyl)carbamate
CID 10450911
ethyl 1-benzyl-3,4-diphenylpyrrole-2-carboxylate
CID 10915918
1-benzyl-3-methyl-2-(4-nitrophenyl)pyrrole
CID 12677227
ethyl 2-[N-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[3-(4-nitrophenyl)-2-oxo-1-pyridinyl]methyl]anilino]acetate
CID 59769597
2-amino-3-[(2-methylpropan-2-yl)oxy]-2-[(4-nitrophenyl)methyl]-3-oxopropanoic acid
CID 70416180
methyl 1-[(4-nitrophenyl)methyl]indole-4-carboxylate
CID 69435489
(4-nitrophenyl) 2-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylacetyl)amino]acetate
CID 11729363
ethyl 1-[(4-nitrophenyl)methyl]imidazole-2-carboxylate
CID 172815172
tert-butyl 1-[(4-nitrophenyl)methyl]piperidine-4-carboxylate
CID 169448957
(1-chloro-2-methyl-1-oxopropan-2-yl) 2-(4-nitrophenyl)acetate
CID 21489968

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-ethyl-1-[(4-nitrophenyl)methyl]-3-phenylpyrrole-2-carboxylate?
The IUPAC name of tert-butyl 4-ethyl-1-[(4-nitrophenyl)methyl]-3-phenylpyrrole-2-carboxylate (CID 100957596) is tert-butyl 4-ethyl-1-[(4-nitrophenyl)methyl]-3-phenylpyrrole-2-carboxylate.
What is the SMILES notation for tert-butyl 4-ethyl-1-[(4-nitrophenyl)methyl]-3-phenylpyrrole-2-carboxylate?
The canonical SMILES for tert-butyl 4-ethyl-1-[(4-nitrophenyl)methyl]-3-phenylpyrrole-2-carboxylate is CCc1cn(Cc2ccc([N+](=O)[O-])cc2)c(C(=O)OC(C)(C)C)c1-c1ccccc1.
What is the InChIKey of tert-butyl 4-ethyl-1-[(4-nitrophenyl)methyl]-3-phenylpyrrole-2-carboxylate?
The InChIKey is LXFATXFHKPMTBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O4/c1-5-18-16-25(15-17-11-13-20(14-12-17)26(28)29)22(23(27)30-24(2,3)4)21(18)19-9-7-6-8-10-19/h6-14,16H,5,15H2,1-4H3.
What are the key properties of tert-butyl 4-ethyl-1-[(4-nitrophenyl)methyl]-3-phenylpyrrole-2-carboxylate?
tert-butyl 4-ethyl-1-[(4-nitrophenyl)methyl]-3-phenylpyrrole-2-carboxylate has a molecular weight of 406.48 g/mol, XLogP of 5.63, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-ethyl-1-[(4-nitrophenyl)methyl]-3-phenylpyrrole-2-carboxylate is sourced from PubChem (CID 100957596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).