ethyl 3-[[1-(4-chlorophenyl)-2-methylpropyl]carbamoyl]-5-nitrobenzoate

C20H21ClN2O5 — CID 18275979

IUPACethyl 3-[[1-(4-chlorophenyl)-2-methylpropyl]carbamoyl]-5-nitrobenzoate
SMILESCCOC(=O)c1cc(C(=O)NC(c2ccc(Cl)cc2)C(C)C)cc([N+](=O)[O-])c1
InChIInChI=1S/C20H21ClN2O5/c1-4-28-20(25)15-9-14(10-17(11-15)23(26)27)19(24)22-18(12(2)3)13-5-7-16(21)8-6-13/h5-12,18H,4H2,1-3H3,(H,22,24)
InChIKeyPQVTXPYYSVLZPJ-UHFFFAOYSA-N
MW404.85 g/mol
LogP4.55
Rot. Bonds7

About ethyl 3-[[1-(4-chlorophenyl)-2-methylpropyl]carbamoyl]-5-nitrobenzoate

ethyl 3-[[1-(4-chlorophenyl)-2-methylpropyl]carbamoyl]-5-nitrobenzoate (PubChem CID 18275979) has the molecular formula C20H21ClN2O5 and a molecular weight of 404.85 g/mol. Its IUPAC name is ethyl 3-[[1-(4-chlorophenyl)-2-methylpropyl]carbamoyl]-5-nitrobenzoate.

Molecular Properties

Compound Nameethyl 3-[[1-(4-chlorophenyl)-2-methylpropyl]carbamoyl]-5-nitrobenzoate
PubChem CID18275979
Molecular FormulaC20H21ClN2O5
Molecular Weight404.85 g/mol
Exact Mass404.11
IUPAC Nameethyl 3-[[1-(4-chlorophenyl)-2-methylpropyl]carbamoyl]-5-nitrobenzoate
SMILESCCOC(=O)c1cc(C(=O)NC(c2ccc(Cl)cc2)C(C)C)cc([N+](=O)[O-])c1
InChIInChI=1S/C20H21ClN2O5/c1-4-28-20(25)15-9-14(10-17(11-15)23(26)27)19(24)22-18(12(2)3)13-5-7-16(21)8-6-13/h5-12,18H,4H2,1-3H3,(H,22,24)
InChIKeyPQVTXPYYSVLZPJ-UHFFFAOYSA-N
XLogP4.55
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.85
LogP ≤ 54.55
H-Bond Donors ≤ 51
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

methyl 3-[[1-(4-ethylphenyl)-2-methylpropyl]carbamoyl]-5-nitrobenzoate
CID 18285725
ethyl 3-[1-(4-bromophenyl)ethylcarbamoyl]-5-nitrobenzoate
CID 112761901
ethyl 3-[[(1S)-1-(4-methylphenyl)propyl]carbamoyl]-5-nitrobenzoate
CID 9296949
ethyl 3-(ethoxycarbamoyl)-5-nitrobenzoate
CID 46536445
ethyl 3-(2-methylpropylcarbamoyl)-5-nitrobenzoate
CID 27539039
ethyl 3-[(3-ethoxy-3-oxo-1-phenylpropyl)carbamoyl]-5-nitrobenzoate
CID 48587625
ethyl 3-[1-[4-(cyclopropanecarbonylamino)phenyl]ethylcarbamoyl]-5-nitrobenzoate
CID 46475321
ethyl 3-[1-(4-bromophenyl)propan-2-ylcarbamoyl]-5-nitrobenzoate
CID 55778546
ethyl 3-[[(1R)-1-(1-benzofuran-2-yl)ethyl]carbamoyl]-5-nitrobenzoate
CID 9367811
ethyl 3-[(2,2-dimethyl-1-thiophen-2-ylpropyl)carbamoyl]-5-nitrobenzoate
CID 55777825
ethyl 3-(dimethylaminocarbamoyl)-5-nitrobenzoate
CID 9179836
ethyl 3-[(2,5-difluorophenyl)carbamoyl]-5-nitrobenzoate
CID 26360798

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[1-(4-chlorophenyl)-2-methylpropyl]carbamoyl]-5-nitrobenzoate?
The IUPAC name of ethyl 3-[[1-(4-chlorophenyl)-2-methylpropyl]carbamoyl]-5-nitrobenzoate (CID 18275979) is ethyl 3-[[1-(4-chlorophenyl)-2-methylpropyl]carbamoyl]-5-nitrobenzoate.
What is the SMILES notation for ethyl 3-[[1-(4-chlorophenyl)-2-methylpropyl]carbamoyl]-5-nitrobenzoate?
The canonical SMILES for ethyl 3-[[1-(4-chlorophenyl)-2-methylpropyl]carbamoyl]-5-nitrobenzoate is CCOC(=O)c1cc(C(=O)NC(c2ccc(Cl)cc2)C(C)C)cc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 3-[[1-(4-chlorophenyl)-2-methylpropyl]carbamoyl]-5-nitrobenzoate?
The InChIKey is PQVTXPYYSVLZPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O5/c1-4-28-20(25)15-9-14(10-17(11-15)23(26)27)19(24)22-18(12(2)3)13-5-7-16(21)8-6-13/h5-12,18H,4H2,1-3H3,(H,22,24).
What are the key properties of ethyl 3-[[1-(4-chlorophenyl)-2-methylpropyl]carbamoyl]-5-nitrobenzoate?
ethyl 3-[[1-(4-chlorophenyl)-2-methylpropyl]carbamoyl]-5-nitrobenzoate has a molecular weight of 404.85 g/mol, XLogP of 4.55, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[1-(4-chlorophenyl)-2-methylpropyl]carbamoyl]-5-nitrobenzoate is sourced from PubChem (CID 18275979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).