[4-(4-nitrophenoxy)phenyl]methyl 2-[(4-ethylphenyl)carbamoyl]cyclohexane-1-carboxylate

C29H30N2O6 — CID 19590675

IUPAC[4-(4-nitrophenoxy)phenyl]methyl 2-[(4-ethylphenyl)carbamoyl]cyclohexane-1-carboxylate
SMILESCCc1ccc(NC(=O)C2CCCCC2C(=O)OCc2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2)cc1
InChIInChI=1S/C29H30N2O6/c1-2-20-7-11-22(12-8-20)30-28(32)26-5-3-4-6-27(26)29(33)36-19-21-9-15-24(16-10-21)37-25-17-13-23(14-18-25)31(34)35/h7-18,26-27H,2-6,19H2,1H3,(H,30,32)
InChIKeyMDFAGFSWQBOYFQ-UHFFFAOYSA-N
MW502.57 g/mol
LogP6.44
Rot. Bonds9

About [4-(4-nitrophenoxy)phenyl]methyl 2-[(4-ethylphenyl)carbamoyl]cyclohexane-1-carboxylate

[4-(4-nitrophenoxy)phenyl]methyl 2-[(4-ethylphenyl)carbamoyl]cyclohexane-1-carboxylate (PubChem CID 19590675) has the molecular formula C29H30N2O6 and a molecular weight of 502.57 g/mol. Its IUPAC name is [4-(4-nitrophenoxy)phenyl]methyl 2-[(4-ethylphenyl)carbamoyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name[4-(4-nitrophenoxy)phenyl]methyl 2-[(4-ethylphenyl)carbamoyl]cyclohexane-1-carboxylate
PubChem CID19590675
Molecular FormulaC29H30N2O6
Molecular Weight502.57 g/mol
Exact Mass502.21
IUPAC Name[4-(4-nitrophenoxy)phenyl]methyl 2-[(4-ethylphenyl)carbamoyl]cyclohexane-1-carboxylate
SMILESCCc1ccc(NC(=O)C2CCCCC2C(=O)OCc2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2)cc1
InChIInChI=1S/C29H30N2O6/c1-2-20-7-11-22(12-8-20)30-28(32)26-5-3-4-6-27(26)29(33)36-19-21-9-15-24(16-10-21)37-25-17-13-23(14-18-25)31(34)35/h7-18,26-27H,2-6,19H2,1H3,(H,30,32)
InChIKeyMDFAGFSWQBOYFQ-UHFFFAOYSA-N
XLogP6.44
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.57
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of [4-(4-nitrophenoxy)phenyl]methyl 2-[(4-ethylphenyl)carbamoyl]cyclohexane-1-carboxylate?
The IUPAC name of [4-(4-nitrophenoxy)phenyl]methyl 2-[(4-ethylphenyl)carbamoyl]cyclohexane-1-carboxylate (CID 19590675) is [4-(4-nitrophenoxy)phenyl]methyl 2-[(4-ethylphenyl)carbamoyl]cyclohexane-1-carboxylate.
What is the SMILES notation for [4-(4-nitrophenoxy)phenyl]methyl 2-[(4-ethylphenyl)carbamoyl]cyclohexane-1-carboxylate?
The canonical SMILES for [4-(4-nitrophenoxy)phenyl]methyl 2-[(4-ethylphenyl)carbamoyl]cyclohexane-1-carboxylate is CCc1ccc(NC(=O)C2CCCCC2C(=O)OCc2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2)cc1.
What is the InChIKey of [4-(4-nitrophenoxy)phenyl]methyl 2-[(4-ethylphenyl)carbamoyl]cyclohexane-1-carboxylate?
The InChIKey is MDFAGFSWQBOYFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O6/c1-2-20-7-11-22(12-8-20)30-28(32)26-5-3-4-6-27(26)29(33)36-19-21-9-15-24(16-10-21)37-25-17-13-23(14-18-25)31(34)35/h7-18,26-27H,2-6,19H2,1H3,(H,30,32).
What are the key properties of [4-(4-nitrophenoxy)phenyl]methyl 2-[(4-ethylphenyl)carbamoyl]cyclohexane-1-carboxylate?
[4-(4-nitrophenoxy)phenyl]methyl 2-[(4-ethylphenyl)carbamoyl]cyclohexane-1-carboxylate has a molecular weight of 502.57 g/mol, XLogP of 6.44, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-nitrophenoxy)phenyl]methyl 2-[(4-ethylphenyl)carbamoyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 19590675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).