[[1-[4-[4-[2-(cyclohexanecarbonyloxyimino)propanoyl]phenyl]phenyl]-1-oxopropan-2-ylidene]amino] cyclohexanecarboxylate

C32H36N2O6 — CID 142736811

IUPAC[[1-[4-[4-[2-(cyclohexanecarbonyloxyimino)propanoyl]phenyl]phenyl]-1-oxopropan-2-ylidene]amino] cyclohexanecarboxylate
SMILESCC(=NOC(=O)C1CCCCC1)C(=O)c1ccc(-c2ccc(C(=O)C(C)=NOC(=O)C3CCCCC3)cc2)cc1
InChIInChI=1S/C32H36N2O6/c1-21(33-39-31(37)27-9-5-3-6-10-27)29(35)25-17-13-23(14-18-25)24-15-19-26(20-16-24)30(36)22(2)34-40-32(38)28-11-7-4-8-12-28/h13-20,27-28H,3-12H2,1-2H3
InChIKeyLEJWVSSIFWWTRE-UHFFFAOYSA-N
MW544.65 g/mol
LogP6.72
Rot. Bonds9

About [[1-[4-[4-[2-(cyclohexanecarbonyloxyimino)propanoyl]phenyl]phenyl]-1-oxopropan-2-ylidene]amino] cyclohexanecarboxylate

[[1-[4-[4-[2-(cyclohexanecarbonyloxyimino)propanoyl]phenyl]phenyl]-1-oxopropan-2-ylidene]amino] cyclohexanecarboxylate (PubChem CID 142736811) has the molecular formula C32H36N2O6 and a molecular weight of 544.65 g/mol. Its IUPAC name is [[1-[4-[4-[2-(cyclohexanecarbonyloxyimino)propanoyl]phenyl]phenyl]-1-oxopropan-2-ylidene]amino] cyclohexanecarboxylate.

Molecular Properties

Compound Name[[1-[4-[4-[2-(cyclohexanecarbonyloxyimino)propanoyl]phenyl]phenyl]-1-oxopropan-2-ylidene]amino] cyclohexanecarboxylate
PubChem CID142736811
Molecular FormulaC32H36N2O6
Molecular Weight544.65 g/mol
Exact Mass544.26
IUPAC Name[[1-[4-[4-[2-(cyclohexanecarbonyloxyimino)propanoyl]phenyl]phenyl]-1-oxopropan-2-ylidene]amino] cyclohexanecarboxylate
SMILESCC(=NOC(=O)C1CCCCC1)C(=O)c1ccc(-c2ccc(C(=O)C(C)=NOC(=O)C3CCCCC3)cc2)cc1
InChIInChI=1S/C32H36N2O6/c1-21(33-39-31(37)27-9-5-3-6-10-27)29(35)25-17-13-23(14-18-25)24-15-19-26(20-16-24)30(36)22(2)34-40-32(38)28-11-7-4-8-12-28/h13-20,27-28H,3-12H2,1-2H3
InChIKeyLEJWVSSIFWWTRE-UHFFFAOYSA-N
XLogP6.72
TPSA111.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.65
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', '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-[4-[4-[2-(cyclohexanecarbonyloxyimino)propanoyl]phenyl]phenyl]-1-oxopropan-2-ylidene]amino] cyclohexanecarboxylate?
The IUPAC name of [[1-[4-[4-[2-(cyclohexanecarbonyloxyimino)propanoyl]phenyl]phenyl]-1-oxopropan-2-ylidene]amino] cyclohexanecarboxylate (CID 142736811) is [[1-[4-[4-[2-(cyclohexanecarbonyloxyimino)propanoyl]phenyl]phenyl]-1-oxopropan-2-ylidene]amino] cyclohexanecarboxylate.
What is the SMILES notation for [[1-[4-[4-[2-(cyclohexanecarbonyloxyimino)propanoyl]phenyl]phenyl]-1-oxopropan-2-ylidene]amino] cyclohexanecarboxylate?
The canonical SMILES for [[1-[4-[4-[2-(cyclohexanecarbonyloxyimino)propanoyl]phenyl]phenyl]-1-oxopropan-2-ylidene]amino] cyclohexanecarboxylate is CC(=NOC(=O)C1CCCCC1)C(=O)c1ccc(-c2ccc(C(=O)C(C)=NOC(=O)C3CCCCC3)cc2)cc1.
What is the InChIKey of [[1-[4-[4-[2-(cyclohexanecarbonyloxyimino)propanoyl]phenyl]phenyl]-1-oxopropan-2-ylidene]amino] cyclohexanecarboxylate?
The InChIKey is LEJWVSSIFWWTRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N2O6/c1-21(33-39-31(37)27-9-5-3-6-10-27)29(35)25-17-13-23(14-18-25)24-15-19-26(20-16-24)30(36)22(2)34-40-32(38)28-11-7-4-8-12-28/h13-20,27-28H,3-12H2,1-2H3.
What are the key properties of [[1-[4-[4-[2-(cyclohexanecarbonyloxyimino)propanoyl]phenyl]phenyl]-1-oxopropan-2-ylidene]amino] cyclohexanecarboxylate?
[[1-[4-[4-[2-(cyclohexanecarbonyloxyimino)propanoyl]phenyl]phenyl]-1-oxopropan-2-ylidene]amino] cyclohexanecarboxylate has a molecular weight of 544.65 g/mol, XLogP of 6.72, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-[4-[4-[2-(cyclohexanecarbonyloxyimino)propanoyl]phenyl]phenyl]-1-oxopropan-2-ylidene]amino] cyclohexanecarboxylate is sourced from PubChem (CID 142736811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).