methyl 2-[cyclohexyl-[4-(3-formyl-4-nitrophenoxy)butanoyl]amino]hexanoate

C24H34N2O7 — CID 88661428

IUPACmethyl 2-[cyclohexyl-[4-(3-formyl-4-nitrophenoxy)butanoyl]amino]hexanoate
SMILESCCCCC(C(=O)OC)N(C(=O)CCCOc1ccc([N+](=O)[O-])c(C=O)c1)C1CCCCC1
InChIInChI=1S/C24H34N2O7/c1-3-4-11-22(24(29)32-2)25(19-9-6-5-7-10-19)23(28)12-8-15-33-20-13-14-21(26(30)31)18(16-20)17-27/h13-14,16-17,19,22H,3-12,15H2,1-2H3
InChIKeyPEPMRVQBSKKRNC-UHFFFAOYSA-N
MW462.54 g/mol
LogP4.46
Rot. Bonds13

About methyl 2-[cyclohexyl-[4-(3-formyl-4-nitrophenoxy)butanoyl]amino]hexanoate

methyl 2-[cyclohexyl-[4-(3-formyl-4-nitrophenoxy)butanoyl]amino]hexanoate (PubChem CID 88661428) has the molecular formula C24H34N2O7 and a molecular weight of 462.54 g/mol. Its IUPAC name is methyl 2-[cyclohexyl-[4-(3-formyl-4-nitrophenoxy)butanoyl]amino]hexanoate.

Molecular Properties

Compound Namemethyl 2-[cyclohexyl-[4-(3-formyl-4-nitrophenoxy)butanoyl]amino]hexanoate
PubChem CID88661428
Molecular FormulaC24H34N2O7
Molecular Weight462.54 g/mol
Exact Mass462.24
IUPAC Namemethyl 2-[cyclohexyl-[4-(3-formyl-4-nitrophenoxy)butanoyl]amino]hexanoate
SMILESCCCCC(C(=O)OC)N(C(=O)CCCOc1ccc([N+](=O)[O-])c(C=O)c1)C1CCCCC1
InChIInChI=1S/C24H34N2O7/c1-3-4-11-22(24(29)32-2)25(19-9-6-5-7-10-19)23(28)12-8-15-33-20-13-14-21(26(30)31)18(16-20)17-27/h13-14,16-17,19,22H,3-12,15H2,1-2H3
InChIKeyPEPMRVQBSKKRNC-UHFFFAOYSA-N
XLogP4.46
TPSA116.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.54
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 methyl 2-[cyclohexyl-[4-(3-formyl-4-nitrophenoxy)butanoyl]amino]hexanoate?
The IUPAC name of methyl 2-[cyclohexyl-[4-(3-formyl-4-nitrophenoxy)butanoyl]amino]hexanoate (CID 88661428) is methyl 2-[cyclohexyl-[4-(3-formyl-4-nitrophenoxy)butanoyl]amino]hexanoate.
What is the SMILES notation for methyl 2-[cyclohexyl-[4-(3-formyl-4-nitrophenoxy)butanoyl]amino]hexanoate?
The canonical SMILES for methyl 2-[cyclohexyl-[4-(3-formyl-4-nitrophenoxy)butanoyl]amino]hexanoate is CCCCC(C(=O)OC)N(C(=O)CCCOc1ccc([N+](=O)[O-])c(C=O)c1)C1CCCCC1.
What is the InChIKey of methyl 2-[cyclohexyl-[4-(3-formyl-4-nitrophenoxy)butanoyl]amino]hexanoate?
The InChIKey is PEPMRVQBSKKRNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N2O7/c1-3-4-11-22(24(29)32-2)25(19-9-6-5-7-10-19)23(28)12-8-15-33-20-13-14-21(26(30)31)18(16-20)17-27/h13-14,16-17,19,22H,3-12,15H2,1-2H3.
What are the key properties of methyl 2-[cyclohexyl-[4-(3-formyl-4-nitrophenoxy)butanoyl]amino]hexanoate?
methyl 2-[cyclohexyl-[4-(3-formyl-4-nitrophenoxy)butanoyl]amino]hexanoate has a molecular weight of 462.54 g/mol, XLogP of 4.46, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[cyclohexyl-[4-(3-formyl-4-nitrophenoxy)butanoyl]amino]hexanoate is sourced from PubChem (CID 88661428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).