1-[[1-hydroxy-4-[2-(4-nitrophenoxy)ethoxy]naphthalene-2-carbonyl]amino]propan-2-yl 2-heptylundecanoate

C40H56N2O8 — CID 100951913

IUPAC1-[[1-hydroxy-4-[2-(4-nitrophenoxy)ethoxy]naphthalene-2-carbonyl]amino]propan-2-yl 2-heptylundecanoate
SMILESCCCCCCCCCC(CCCCCCC)C(=O)OC(C)CNC(=O)c1cc(OCCOc2ccc([N+](=O)[O-])cc2)c2ccccc2c1O
InChIInChI=1S/C40H56N2O8/c1-4-6-8-10-11-13-15-19-31(18-14-12-9-7-5-2)40(45)50-30(3)29-41-39(44)36-28-37(34-20-16-17-21-35(34)38(36)43)49-27-26-48-33-24-22-32(23-25-33)42(46)47/h16-17,20-25,28,30-31,43H,4-15,18-19,26-27,29H2,1-3H3,(H,41,44)
InChIKeyOOEXDQJKWCJBMN-UHFFFAOYSA-N
MW692.89 g/mol
LogP9.69
Rot. Bonds25

About 1-[[1-hydroxy-4-[2-(4-nitrophenoxy)ethoxy]naphthalene-2-carbonyl]amino]propan-2-yl 2-heptylundecanoate

1-[[1-hydroxy-4-[2-(4-nitrophenoxy)ethoxy]naphthalene-2-carbonyl]amino]propan-2-yl 2-heptylundecanoate (PubChem CID 100951913) has the molecular formula C40H56N2O8 and a molecular weight of 692.89 g/mol. Its IUPAC name is 1-[[1-hydroxy-4-[2-(4-nitrophenoxy)ethoxy]naphthalene-2-carbonyl]amino]propan-2-yl 2-heptylundecanoate.

Molecular Properties

Compound Name1-[[1-hydroxy-4-[2-(4-nitrophenoxy)ethoxy]naphthalene-2-carbonyl]amino]propan-2-yl 2-heptylundecanoate
PubChem CID100951913
Molecular FormulaC40H56N2O8
Molecular Weight692.89 g/mol
Exact Mass692.40
IUPAC Name1-[[1-hydroxy-4-[2-(4-nitrophenoxy)ethoxy]naphthalene-2-carbonyl]amino]propan-2-yl 2-heptylundecanoate
SMILESCCCCCCCCCC(CCCCCCC)C(=O)OC(C)CNC(=O)c1cc(OCCOc2ccc([N+](=O)[O-])cc2)c2ccccc2c1O
InChIInChI=1S/C40H56N2O8/c1-4-6-8-10-11-13-15-19-31(18-14-12-9-7-5-2)40(45)50-30(3)29-41-39(44)36-28-37(34-20-16-17-21-35(34)38(36)43)49-27-26-48-33-24-22-32(23-25-33)42(46)47/h16-17,20-25,28,30-31,43H,4-15,18-19,26-27,29H2,1-3H3,(H,41,44)
InChIKeyOOEXDQJKWCJBMN-UHFFFAOYSA-N
XLogP9.69
TPSA137.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds25
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.89
LogP ≤ 59.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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 1-[[1-hydroxy-4-[2-(4-nitrophenoxy)ethoxy]naphthalene-2-carbonyl]amino]propan-2-yl 2-heptylundecanoate?
The IUPAC name of 1-[[1-hydroxy-4-[2-(4-nitrophenoxy)ethoxy]naphthalene-2-carbonyl]amino]propan-2-yl 2-heptylundecanoate (CID 100951913) is 1-[[1-hydroxy-4-[2-(4-nitrophenoxy)ethoxy]naphthalene-2-carbonyl]amino]propan-2-yl 2-heptylundecanoate.
What is the SMILES notation for 1-[[1-hydroxy-4-[2-(4-nitrophenoxy)ethoxy]naphthalene-2-carbonyl]amino]propan-2-yl 2-heptylundecanoate?
The canonical SMILES for 1-[[1-hydroxy-4-[2-(4-nitrophenoxy)ethoxy]naphthalene-2-carbonyl]amino]propan-2-yl 2-heptylundecanoate is CCCCCCCCCC(CCCCCCC)C(=O)OC(C)CNC(=O)c1cc(OCCOc2ccc([N+](=O)[O-])cc2)c2ccccc2c1O.
What is the InChIKey of 1-[[1-hydroxy-4-[2-(4-nitrophenoxy)ethoxy]naphthalene-2-carbonyl]amino]propan-2-yl 2-heptylundecanoate?
The InChIKey is OOEXDQJKWCJBMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H56N2O8/c1-4-6-8-10-11-13-15-19-31(18-14-12-9-7-5-2)40(45)50-30(3)29-41-39(44)36-28-37(34-20-16-17-21-35(34)38(36)43)49-27-26-48-33-24-22-32(23-25-33)42(46)47/h16-17,20-25,28,30-31,43H,4-15,18-19,26-27,29H2,1-3H3,(H,41,44).
What are the key properties of 1-[[1-hydroxy-4-[2-(4-nitrophenoxy)ethoxy]naphthalene-2-carbonyl]amino]propan-2-yl 2-heptylundecanoate?
1-[[1-hydroxy-4-[2-(4-nitrophenoxy)ethoxy]naphthalene-2-carbonyl]amino]propan-2-yl 2-heptylundecanoate has a molecular weight of 692.89 g/mol, XLogP of 9.69, 25 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-hydroxy-4-[2-(4-nitrophenoxy)ethoxy]naphthalene-2-carbonyl]amino]propan-2-yl 2-heptylundecanoate is sourced from PubChem (CID 100951913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).