2-[(E)-N-ethoxy-C-propylcarbonimidoyl]-5-[3-[4-[(E)-N-ethoxy-C-propylcarbonimidoyl]-3-hydroxy-5-oxocyclohex-3-en-1-yl]phenyl]-3-hydroxycyclohex-2-en-1-one

C30H40N2O6 — CID 135998896

IUPAC2-[(E)-N-ethoxy-C-propylcarbonimidoyl]-5-[3-[4-[(E)-N-ethoxy-C-propylcarbonimidoyl]-3-hydroxy-5-oxocyclohex-3-en-1-yl]phenyl]-3-hydroxycyclohex-2-en-1-one
SMILESCCC/C(=N\OCC)C1=C(O)CC(c2cccc(C3CC(=O)C(/C(CCC)=N/OCC)=C(O)C3)c2)CC1=O
InChIInChI=1S/C30H40N2O6/c1-5-10-23(31-37-7-3)29-25(33)15-21(16-26(29)34)19-12-9-13-20(14-19)22-17-27(35)30(28(36)18-22)24(11-6-2)32-38-8-4/h9,12-14,21-22,33,35H,5-8,10-11,15-18H2,1-4H3/b31-23+,32-24+
InChIKeyDEXYGBBDUDZVOZ-QBRCKEFASA-N
MW524.66 g/mol
LogP6.59
Rot. Bonds12

About 2-[(E)-N-ethoxy-C-propylcarbonimidoyl]-5-[3-[4-[(E)-N-ethoxy-C-propylcarbonimidoyl]-3-hydroxy-5-oxocyclohex-3-en-1-yl]phenyl]-3-hydroxycyclohex-2-en-1-one

2-[(E)-N-ethoxy-C-propylcarbonimidoyl]-5-[3-[4-[(E)-N-ethoxy-C-propylcarbonimidoyl]-3-hydroxy-5-oxocyclohex-3-en-1-yl]phenyl]-3-hydroxycyclohex-2-en-1-one (PubChem CID 135998896) has the molecular formula C30H40N2O6 and a molecular weight of 524.66 g/mol. Its IUPAC name is 2-[(E)-N-ethoxy-C-propylcarbonimidoyl]-5-[3-[4-[(E)-N-ethoxy-C-propylcarbonimidoyl]-3-hydroxy-5-oxocyclohex-3-en-1-yl]phenyl]-3-hydroxycyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[(E)-N-ethoxy-C-propylcarbonimidoyl]-5-[3-[4-[(E)-N-ethoxy-C-propylcarbonimidoyl]-3-hydroxy-5-oxocyclohex-3-en-1-yl]phenyl]-3-hydroxycyclohex-2-en-1-one
PubChem CID135998896
Molecular FormulaC30H40N2O6
Molecular Weight524.66 g/mol
Exact Mass524.29
IUPAC Name2-[(E)-N-ethoxy-C-propylcarbonimidoyl]-5-[3-[4-[(E)-N-ethoxy-C-propylcarbonimidoyl]-3-hydroxy-5-oxocyclohex-3-en-1-yl]phenyl]-3-hydroxycyclohex-2-en-1-one
SMILESCCC/C(=N\OCC)C1=C(O)CC(c2cccc(C3CC(=O)C(/C(CCC)=N/OCC)=C(O)C3)c2)CC1=O
InChIInChI=1S/C30H40N2O6/c1-5-10-23(31-37-7-3)29-25(33)15-21(16-26(29)34)19-12-9-13-20(14-19)22-17-27(35)30(28(36)18-22)24(11-6-2)32-38-8-4/h9,12-14,21-22,33,35H,5-8,10-11,15-18H2,1-4H3/b31-23+,32-24+
InChIKeyDEXYGBBDUDZVOZ-QBRCKEFASA-N
XLogP6.59
TPSA117.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.66
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 2-[(E)-N-ethoxy-C-propylcarbonimidoyl]-5-[3-[4-[(E)-N-ethoxy-C-propylcarbonimidoyl]-3-hydroxy-5-oxocyclohex-3-en-1-yl]phenyl]-3-hydroxycyclohex-2-en-1-one?
The IUPAC name of 2-[(E)-N-ethoxy-C-propylcarbonimidoyl]-5-[3-[4-[(E)-N-ethoxy-C-propylcarbonimidoyl]-3-hydroxy-5-oxocyclohex-3-en-1-yl]phenyl]-3-hydroxycyclohex-2-en-1-one (CID 135998896) is 2-[(E)-N-ethoxy-C-propylcarbonimidoyl]-5-[3-[4-[(E)-N-ethoxy-C-propylcarbonimidoyl]-3-hydroxy-5-oxocyclohex-3-en-1-yl]phenyl]-3-hydroxycyclohex-2-en-1-one.
What is the SMILES notation for 2-[(E)-N-ethoxy-C-propylcarbonimidoyl]-5-[3-[4-[(E)-N-ethoxy-C-propylcarbonimidoyl]-3-hydroxy-5-oxocyclohex-3-en-1-yl]phenyl]-3-hydroxycyclohex-2-en-1-one?
The canonical SMILES for 2-[(E)-N-ethoxy-C-propylcarbonimidoyl]-5-[3-[4-[(E)-N-ethoxy-C-propylcarbonimidoyl]-3-hydroxy-5-oxocyclohex-3-en-1-yl]phenyl]-3-hydroxycyclohex-2-en-1-one is CCC/C(=N\OCC)C1=C(O)CC(c2cccc(C3CC(=O)C(/C(CCC)=N/OCC)=C(O)C3)c2)CC1=O.
What is the InChIKey of 2-[(E)-N-ethoxy-C-propylcarbonimidoyl]-5-[3-[4-[(E)-N-ethoxy-C-propylcarbonimidoyl]-3-hydroxy-5-oxocyclohex-3-en-1-yl]phenyl]-3-hydroxycyclohex-2-en-1-one?
The InChIKey is DEXYGBBDUDZVOZ-QBRCKEFASA-N. The full InChI is InChI=1S/C30H40N2O6/c1-5-10-23(31-37-7-3)29-25(33)15-21(16-26(29)34)19-12-9-13-20(14-19)22-17-27(35)30(28(36)18-22)24(11-6-2)32-38-8-4/h9,12-14,21-22,33,35H,5-8,10-11,15-18H2,1-4H3/b31-23+,32-24+.
What are the key properties of 2-[(E)-N-ethoxy-C-propylcarbonimidoyl]-5-[3-[4-[(E)-N-ethoxy-C-propylcarbonimidoyl]-3-hydroxy-5-oxocyclohex-3-en-1-yl]phenyl]-3-hydroxycyclohex-2-en-1-one?
2-[(E)-N-ethoxy-C-propylcarbonimidoyl]-5-[3-[4-[(E)-N-ethoxy-C-propylcarbonimidoyl]-3-hydroxy-5-oxocyclohex-3-en-1-yl]phenyl]-3-hydroxycyclohex-2-en-1-one has a molecular weight of 524.66 g/mol, XLogP of 6.59, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-N-ethoxy-C-propylcarbonimidoyl]-5-[3-[4-[(E)-N-ethoxy-C-propylcarbonimidoyl]-3-hydroxy-5-oxocyclohex-3-en-1-yl]phenyl]-3-hydroxycyclohex-2-en-1-one is sourced from PubChem (CID 135998896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).