methyl 4-(4-hydroxy-3,5-dimethoxyphenyl)-7,7-dimethyl-2-methylidene-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate

C22H27NO6 — CID 4750952

IUPACmethyl 4-(4-hydroxy-3,5-dimethoxyphenyl)-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(c2cc(OC)c(O)c(OC)c2)C1C(=O)OC
InChIInChI=1S/C22H27NO6/c1-11-17(21(26)29-6)18(12-7-15(27-4)20(25)16(8-12)28-5)19-13(23-11)9-22(2,3)10-14(19)24/h7-8,17-18,23,25H,1,9-10H2,2-6H3
InChIKeyBOEANIGPNCZSIV-UHFFFAOYSA-N
MW401.46 g/mol
LogP3.04
Rot. Bonds4

About methyl 4-(4-hydroxy-3,5-dimethoxyphenyl)-7,7-dimethyl-2-methylidene-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate

methyl 4-(4-hydroxy-3,5-dimethoxyphenyl)-7,7-dimethyl-2-methylidene-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 4750952) has the molecular formula C22H27NO6 and a molecular weight of 401.46 g/mol. Its IUPAC name is methyl 4-(4-hydroxy-3,5-dimethoxyphenyl)-7,7-dimethyl-2-methylidene-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-hydroxy-3,5-dimethoxyphenyl)-7,7-dimethyl-2-methylidene-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID4750952
Molecular FormulaC22H27NO6
Molecular Weight401.46 g/mol
Exact Mass401.18
IUPAC Namemethyl 4-(4-hydroxy-3,5-dimethoxyphenyl)-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(c2cc(OC)c(O)c(OC)c2)C1C(=O)OC
InChIInChI=1S/C22H27NO6/c1-11-17(21(26)29-6)18(12-7-15(27-4)20(25)16(8-12)28-5)19-13(23-11)9-22(2,3)10-14(19)24/h7-8,17-18,23,25H,1,9-10H2,2-6H3
InChIKeyBOEANIGPNCZSIV-UHFFFAOYSA-N
XLogP3.04
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 4-(4-hydroxy-3,5-dimethoxyphenyl)-7,7-dimethyl-2-methylidene-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate with MolForge

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Related Compounds

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
methyl 4-(2-chlorophenyl)-7,7-dimethyl-2-methylidene-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate
CID 5048838
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
propan-2-yl 4-(3-methoxyphenyl)-7,7-dimethyl-2-methylidene-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate
CID 3670338
methyl 7,7-dimethyl-2-methylidene-4-[3-nitro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate
CID 4750847
methyl 7,7-dimethyl-2-methylidene-4-(6-methyl-4-oxochromen-3-yl)-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate
CID 4754150
5-(4-hydroxy-3,5-dimethoxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione
CID 6484442
(4R)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinazoline-2,5-dione
CID 92838108
cyclopentyl 4-(4-ethoxyphenyl)-7,7-dimethyl-2-methylidene-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate
CID 3592171
(10S)-10-(4-hydroxy-3,5-dimethoxyphenyl)-7,7-dimethyl-5,6,8,10-tetrahydro-[1,3]benzodioxolo[5,6-b]quinolin-9-one
CID 27879559
ethyl (4S)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1048729
4-(3-hydroxyphenyl)-7,7-dimethyl-2-methylidene-3-(morpholine-4-carbonyl)-3,4,6,8-tetrahydro-1H-quinolin-5-one
CID 4052179

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-hydroxy-3,5-dimethoxyphenyl)-7,7-dimethyl-2-methylidene-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of 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) is methyl 4-(4-hydroxy-3,5-dimethoxyphenyl)-7,7-dimethyl-2-methylidene-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for methyl 4-(4-hydroxy-3,5-dimethoxyphenyl)-7,7-dimethyl-2-methylidene-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for methyl 4-(4-hydroxy-3,5-dimethoxyphenyl)-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(c2cc(OC)c(O)c(OC)c2)C1C(=O)OC.
What is the InChIKey of methyl 4-(4-hydroxy-3,5-dimethoxyphenyl)-7,7-dimethyl-2-methylidene-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is BOEANIGPNCZSIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO6/c1-11-17(21(26)29-6)18(12-7-15(27-4)20(25)16(8-12)28-5)19-13(23-11)9-22(2,3)10-14(19)24/h7-8,17-18,23,25H,1,9-10H2,2-6H3.
What are the key properties of methyl 4-(4-hydroxy-3,5-dimethoxyphenyl)-7,7-dimethyl-2-methylidene-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate?
methyl 4-(4-hydroxy-3,5-dimethoxyphenyl)-7,7-dimethyl-2-methylidene-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 401.46 g/mol, XLogP of 3.04, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-hydroxy-3,5-dimethoxyphenyl)-7,7-dimethyl-2-methylidene-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 4750952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).