(6Z)-2-methoxycarbonyl-3,3-dimethyl-5-oxo-6-[1-(2-phenanthridin-6-ylhydrazinyl)butylidene]cyclohexen-1-olate

C27H28N3O4- — CID 134094126

IUPAC(6Z)-2-methoxycarbonyl-3,3-dimethyl-5-oxo-6-[1-(2-phenanthridin-6-ylhydrazinyl)butylidene]cyclohexen-1-olate
SMILESCCC/C(NNc1nc2ccccc2c2ccccc12)=C1/C(=O)CC(C)(C)C(C(=O)OC)=C1[O-]
InChIInChI=1S/C27H29N3O4/c1-5-10-20(22-21(31)15-27(2,3)23(24(22)32)26(33)34-4)29-30-25-18-13-7-6-11-16(18)17-12-8-9-14-19(17)28-25/h6-9,11-14,29,32H,5,10,15H2,1-4H3,(H,28,30)/p-1/b22-20+
InChIKeyKICJGPKWDOTSKD-LSDHQDQOSA-M
MW458.54 g/mol
LogP4.15
Rot. Bonds6

About (6Z)-2-methoxycarbonyl-3,3-dimethyl-5-oxo-6-[1-(2-phenanthridin-6-ylhydrazinyl)butylidene]cyclohexen-1-olate

(6Z)-2-methoxycarbonyl-3,3-dimethyl-5-oxo-6-[1-(2-phenanthridin-6-ylhydrazinyl)butylidene]cyclohexen-1-olate (PubChem CID 134094126) has the molecular formula C27H28N3O4- and a molecular weight of 458.54 g/mol. Its IUPAC name is (6Z)-2-methoxycarbonyl-3,3-dimethyl-5-oxo-6-[1-(2-phenanthridin-6-ylhydrazinyl)butylidene]cyclohexen-1-olate.

Molecular Properties

Compound Name(6Z)-2-methoxycarbonyl-3,3-dimethyl-5-oxo-6-[1-(2-phenanthridin-6-ylhydrazinyl)butylidene]cyclohexen-1-olate
PubChem CID134094126
Molecular FormulaC27H28N3O4-
Molecular Weight458.54 g/mol
Exact Mass458.21
IUPAC Name(6Z)-2-methoxycarbonyl-3,3-dimethyl-5-oxo-6-[1-(2-phenanthridin-6-ylhydrazinyl)butylidene]cyclohexen-1-olate
SMILESCCC/C(NNc1nc2ccccc2c2ccccc12)=C1/C(=O)CC(C)(C)C(C(=O)OC)=C1[O-]
InChIInChI=1S/C27H29N3O4/c1-5-10-20(22-21(31)15-27(2,3)23(24(22)32)26(33)34-4)29-30-25-18-13-7-6-11-16(18)17-12-8-9-14-19(17)28-25/h6-9,11-14,29,32H,5,10,15H2,1-4H3,(H,28,30)/p-1/b22-20+
InChIKeyKICJGPKWDOTSKD-LSDHQDQOSA-M
XLogP4.15
TPSA103.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6Z)-2-methoxycarbonyl-3,3-dimethyl-5-oxo-6-[1-(2-phenanthridin-6-ylhydrazinyl)butylidene]cyclohexen-1-olate?
The IUPAC name of (6Z)-2-methoxycarbonyl-3,3-dimethyl-5-oxo-6-[1-(2-phenanthridin-6-ylhydrazinyl)butylidene]cyclohexen-1-olate (CID 134094126) is (6Z)-2-methoxycarbonyl-3,3-dimethyl-5-oxo-6-[1-(2-phenanthridin-6-ylhydrazinyl)butylidene]cyclohexen-1-olate.
What is the SMILES notation for (6Z)-2-methoxycarbonyl-3,3-dimethyl-5-oxo-6-[1-(2-phenanthridin-6-ylhydrazinyl)butylidene]cyclohexen-1-olate?
The canonical SMILES for (6Z)-2-methoxycarbonyl-3,3-dimethyl-5-oxo-6-[1-(2-phenanthridin-6-ylhydrazinyl)butylidene]cyclohexen-1-olate is CCC/C(NNc1nc2ccccc2c2ccccc12)=C1/C(=O)CC(C)(C)C(C(=O)OC)=C1[O-].
What is the InChIKey of (6Z)-2-methoxycarbonyl-3,3-dimethyl-5-oxo-6-[1-(2-phenanthridin-6-ylhydrazinyl)butylidene]cyclohexen-1-olate?
The InChIKey is KICJGPKWDOTSKD-LSDHQDQOSA-M. The full InChI is InChI=1S/C27H29N3O4/c1-5-10-20(22-21(31)15-27(2,3)23(24(22)32)26(33)34-4)29-30-25-18-13-7-6-11-16(18)17-12-8-9-14-19(17)28-25/h6-9,11-14,29,32H,5,10,15H2,1-4H3,(H,28,30)/p-1/b22-20+.
What are the key properties of (6Z)-2-methoxycarbonyl-3,3-dimethyl-5-oxo-6-[1-(2-phenanthridin-6-ylhydrazinyl)butylidene]cyclohexen-1-olate?
(6Z)-2-methoxycarbonyl-3,3-dimethyl-5-oxo-6-[1-(2-phenanthridin-6-ylhydrazinyl)butylidene]cyclohexen-1-olate has a molecular weight of 458.54 g/mol, XLogP of 4.15, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-2-methoxycarbonyl-3,3-dimethyl-5-oxo-6-[1-(2-phenanthridin-6-ylhydrazinyl)butylidene]cyclohexen-1-olate is sourced from PubChem (CID 134094126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).