2-propan-2-yloxyethyl 4-(4-ethoxyphenyl)-7,7-dimethyl-2-methylidene-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate

C26H35NO5 — CID 5095547

IUPAC2-propan-2-yloxyethyl 4-(4-ethoxyphenyl)-7,7-dimethyl-2-methylidene-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESC=C1NC2=C(C(=O)CC(C)(C)C2)C(c2ccc(OCC)cc2)C1C(=O)OCCOC(C)C
InChIInChI=1S/C26H35NO5/c1-7-30-19-10-8-18(9-11-19)23-22(25(29)32-13-12-31-16(2)3)17(4)27-20-14-26(5,6)15-21(28)24(20)23/h8-11,16,22-23,27H,4,7,12-15H2,1-3,5-6H3
InChIKeyDVRUCMLEGDZZPU-UHFFFAOYSA-N
MW441.57 g/mol
LogP4.51
Rot. Bonds8

About 2-propan-2-yloxyethyl 4-(4-ethoxyphenyl)-7,7-dimethyl-2-methylidene-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate

2-propan-2-yloxyethyl 4-(4-ethoxyphenyl)-7,7-dimethyl-2-methylidene-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 5095547) has the molecular formula C26H35NO5 and a molecular weight of 441.57 g/mol. Its IUPAC name is 2-propan-2-yloxyethyl 4-(4-ethoxyphenyl)-7,7-dimethyl-2-methylidene-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Name2-propan-2-yloxyethyl 4-(4-ethoxyphenyl)-7,7-dimethyl-2-methylidene-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID5095547
Molecular FormulaC26H35NO5
Molecular Weight441.57 g/mol
Exact Mass441.25
IUPAC Name2-propan-2-yloxyethyl 4-(4-ethoxyphenyl)-7,7-dimethyl-2-methylidene-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESC=C1NC2=C(C(=O)CC(C)(C)C2)C(c2ccc(OCC)cc2)C1C(=O)OCCOC(C)C
InChIInChI=1S/C26H35NO5/c1-7-30-19-10-8-18(9-11-19)23-22(25(29)32-13-12-31-16(2)3)17(4)27-20-14-26(5,6)15-21(28)24(20)23/h8-11,16,22-23,27H,4,7,12-15H2,1-3,5-6H3
InChIKeyDVRUCMLEGDZZPU-UHFFFAOYSA-N
XLogP4.51
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.57
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-propan-2-yloxyethyl 4-(4-ethoxyphenyl)-7,7-dimethyl-2-methylidene-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

cyclopentyl 4-(4-ethoxyphenyl)-7,7-dimethyl-2-methylidene-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate
CID 3592171
propan-2-yl 4-(3-methoxyphenyl)-7,7-dimethyl-2-methylidene-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate
CID 3670338
ethyl 4-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-7,7-dimethyl-2-methylidene-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate
CID 4749106
methyl 4-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-7,7-dimethyl-2-methylidene-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate
CID 4747938
propan-2-yl 4-(4-ethylphenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 3503723
(4S)-4-(4-ethoxyphenyl)-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinoline-2,5-dione
CID 7248776
9-(4-butoxyphenyl)-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione
CID 3843763
ethyl 4-[4-[(4-chlorophenyl)methoxy]-3-nitrophenyl]-7,7-dimethyl-2-methylidene-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate
CID 4748526
methyl 4-(4-hydroxy-3,5-dimethoxyphenyl)-7,7-dimethyl-2-methylidene-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate
CID 4750952
ethyl 4-(4-methoxyphenyl)-2-methylidene-5-oxo-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 5103097
cyclohexyl (4S)-4-(4-ethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1268621
2-propan-2-yloxyethyl 2-methylidene-4-(3-nitrophenyl)-5-oxo-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 5194171

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yloxyethyl 4-(4-ethoxyphenyl)-7,7-dimethyl-2-methylidene-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of 2-propan-2-yloxyethyl 4-(4-ethoxyphenyl)-7,7-dimethyl-2-methylidene-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate (CID 5095547) is 2-propan-2-yloxyethyl 4-(4-ethoxyphenyl)-7,7-dimethyl-2-methylidene-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for 2-propan-2-yloxyethyl 4-(4-ethoxyphenyl)-7,7-dimethyl-2-methylidene-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for 2-propan-2-yloxyethyl 4-(4-ethoxyphenyl)-7,7-dimethyl-2-methylidene-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate is C=C1NC2=C(C(=O)CC(C)(C)C2)C(c2ccc(OCC)cc2)C1C(=O)OCCOC(C)C.
What is the InChIKey of 2-propan-2-yloxyethyl 4-(4-ethoxyphenyl)-7,7-dimethyl-2-methylidene-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is DVRUCMLEGDZZPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35NO5/c1-7-30-19-10-8-18(9-11-19)23-22(25(29)32-13-12-31-16(2)3)17(4)27-20-14-26(5,6)15-21(28)24(20)23/h8-11,16,22-23,27H,4,7,12-15H2,1-3,5-6H3.
What are the key properties of 2-propan-2-yloxyethyl 4-(4-ethoxyphenyl)-7,7-dimethyl-2-methylidene-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate?
2-propan-2-yloxyethyl 4-(4-ethoxyphenyl)-7,7-dimethyl-2-methylidene-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 441.57 g/mol, XLogP of 4.51, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yloxyethyl 4-(4-ethoxyphenyl)-7,7-dimethyl-2-methylidene-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 5095547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).