[(E)-[1-[4-[4-[(2E)-3-cyclohexyl-2-(2-cyclohexylacetyl)oxyiminopropanoyl]-2-nitrophenoxy]-3-(5-methylhexyl)phenyl]-1-oxopentan-2-ylidene]amino] 3-ethylhexanoate

C49H69N3O9 — CID 144922688

IUPAC[(E)-[1-[4-[4-[(2E)-3-cyclohexyl-2-(2-cyclohexylacetyl)oxyiminopropanoyl]-2-nitrophenoxy]-3-(5-methylhexyl)phenyl]-1-oxopentan-2-ylidene]amino] 3-ethylhexanoate
SMILESCCC/C(=N\OC(=O)CC(CC)CCC)C(=O)c1ccc(Oc2ccc(C(=O)/C(CC3CCCCC3)=N/OC(=O)CC3CCCCC3)cc2[N+](=O)[O-])c(CCCCC(C)C)c1
InChIInChI=1S/C49H69N3O9/c1-6-17-35(8-3)30-46(53)60-50-41(18-7-2)48(55)39-25-27-44(38(32-39)24-16-15-19-34(4)5)59-45-28-26-40(33-43(45)52(57)58)49(56)42(29-36-20-11-9-12-21-36)51-61-47(54)31-37-22-13-10-14-23-37/h25-28,32-37H,6-24,29-31H2,1-5H3/b50-41+,51-42+
InChIKeyVPXYWJCSNKLMQB-QFIAZDKJSA-N
MW844.10 g/mol
LogP12.88
Rot. Bonds25

About [(E)-[1-[4-[4-[(2E)-3-cyclohexyl-2-(2-cyclohexylacetyl)oxyiminopropanoyl]-2-nitrophenoxy]-3-(5-methylhexyl)phenyl]-1-oxopentan-2-ylidene]amino] 3-ethylhexanoate

[(E)-[1-[4-[4-[(2E)-3-cyclohexyl-2-(2-cyclohexylacetyl)oxyiminopropanoyl]-2-nitrophenoxy]-3-(5-methylhexyl)phenyl]-1-oxopentan-2-ylidene]amino] 3-ethylhexanoate (PubChem CID 144922688) has the molecular formula C49H69N3O9 and a molecular weight of 844.10 g/mol. Its IUPAC name is [(E)-[1-[4-[4-[(2E)-3-cyclohexyl-2-(2-cyclohexylacetyl)oxyiminopropanoyl]-2-nitrophenoxy]-3-(5-methylhexyl)phenyl]-1-oxopentan-2-ylidene]amino] 3-ethylhexanoate.

Molecular Properties

Compound Name[(E)-[1-[4-[4-[(2E)-3-cyclohexyl-2-(2-cyclohexylacetyl)oxyiminopropanoyl]-2-nitrophenoxy]-3-(5-methylhexyl)phenyl]-1-oxopentan-2-ylidene]amino] 3-ethylhexanoate
PubChem CID144922688
Molecular FormulaC49H69N3O9
Molecular Weight844.10 g/mol
Exact Mass843.50
IUPAC Name[(E)-[1-[4-[4-[(2E)-3-cyclohexyl-2-(2-cyclohexylacetyl)oxyiminopropanoyl]-2-nitrophenoxy]-3-(5-methylhexyl)phenyl]-1-oxopentan-2-ylidene]amino] 3-ethylhexanoate
SMILESCCC/C(=N\OC(=O)CC(CC)CCC)C(=O)c1ccc(Oc2ccc(C(=O)/C(CC3CCCCC3)=N/OC(=O)CC3CCCCC3)cc2[N+](=O)[O-])c(CCCCC(C)C)c1
InChIInChI=1S/C49H69N3O9/c1-6-17-35(8-3)30-46(53)60-50-41(18-7-2)48(55)39-25-27-44(38(32-39)24-16-15-19-34(4)5)59-45-28-26-40(33-43(45)52(57)58)49(56)42(29-36-20-11-9-12-21-36)51-61-47(54)31-37-22-13-10-14-23-37/h25-28,32-37H,6-24,29-31H2,1-5H3/b50-41+,51-42+
InChIKeyVPXYWJCSNKLMQB-QFIAZDKJSA-N
XLogP12.88
TPSA163.83 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds25
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500844.10
LogP ≤ 512.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-[1-[4-[4-[(2E)-3-cyclohexyl-2-(2-cyclohexylacetyl)oxyiminopropanoyl]-2-nitrophenoxy]-3-(5-methylhexyl)phenyl]-1-oxopentan-2-ylidene]amino] 3-ethylhexanoate?
The IUPAC name of [(E)-[1-[4-[4-[(2E)-3-cyclohexyl-2-(2-cyclohexylacetyl)oxyiminopropanoyl]-2-nitrophenoxy]-3-(5-methylhexyl)phenyl]-1-oxopentan-2-ylidene]amino] 3-ethylhexanoate (CID 144922688) is [(E)-[1-[4-[4-[(2E)-3-cyclohexyl-2-(2-cyclohexylacetyl)oxyiminopropanoyl]-2-nitrophenoxy]-3-(5-methylhexyl)phenyl]-1-oxopentan-2-ylidene]amino] 3-ethylhexanoate.
What is the SMILES notation for [(E)-[1-[4-[4-[(2E)-3-cyclohexyl-2-(2-cyclohexylacetyl)oxyiminopropanoyl]-2-nitrophenoxy]-3-(5-methylhexyl)phenyl]-1-oxopentan-2-ylidene]amino] 3-ethylhexanoate?
The canonical SMILES for [(E)-[1-[4-[4-[(2E)-3-cyclohexyl-2-(2-cyclohexylacetyl)oxyiminopropanoyl]-2-nitrophenoxy]-3-(5-methylhexyl)phenyl]-1-oxopentan-2-ylidene]amino] 3-ethylhexanoate is CCC/C(=N\OC(=O)CC(CC)CCC)C(=O)c1ccc(Oc2ccc(C(=O)/C(CC3CCCCC3)=N/OC(=O)CC3CCCCC3)cc2[N+](=O)[O-])c(CCCCC(C)C)c1.
What is the InChIKey of [(E)-[1-[4-[4-[(2E)-3-cyclohexyl-2-(2-cyclohexylacetyl)oxyiminopropanoyl]-2-nitrophenoxy]-3-(5-methylhexyl)phenyl]-1-oxopentan-2-ylidene]amino] 3-ethylhexanoate?
The InChIKey is VPXYWJCSNKLMQB-QFIAZDKJSA-N. The full InChI is InChI=1S/C49H69N3O9/c1-6-17-35(8-3)30-46(53)60-50-41(18-7-2)48(55)39-25-27-44(38(32-39)24-16-15-19-34(4)5)59-45-28-26-40(33-43(45)52(57)58)49(56)42(29-36-20-11-9-12-21-36)51-61-47(54)31-37-22-13-10-14-23-37/h25-28,32-37H,6-24,29-31H2,1-5H3/b50-41+,51-42+.
What are the key properties of [(E)-[1-[4-[4-[(2E)-3-cyclohexyl-2-(2-cyclohexylacetyl)oxyiminopropanoyl]-2-nitrophenoxy]-3-(5-methylhexyl)phenyl]-1-oxopentan-2-ylidene]amino] 3-ethylhexanoate?
[(E)-[1-[4-[4-[(2E)-3-cyclohexyl-2-(2-cyclohexylacetyl)oxyiminopropanoyl]-2-nitrophenoxy]-3-(5-methylhexyl)phenyl]-1-oxopentan-2-ylidene]amino] 3-ethylhexanoate has a molecular weight of 844.10 g/mol, XLogP of 12.88, 25 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[1-[4-[4-[(2E)-3-cyclohexyl-2-(2-cyclohexylacetyl)oxyiminopropanoyl]-2-nitrophenoxy]-3-(5-methylhexyl)phenyl]-1-oxopentan-2-ylidene]amino] 3-ethylhexanoate is sourced from PubChem (CID 144922688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).