ethyl 4-[3-methoxy-4-[(4-methoxyphenoxy)methyl]phenyl]-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate

C28H31NO6 — CID 4747969

IUPACethyl 4-[3-methoxy-4-[(4-methoxyphenoxy)methyl]phenyl]-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
SMILESCCOC(=O)C1=C(C)NC2=CCCC(=O)C2C1c1ccc(COc2ccc(OC)cc2)c(OC)c1
InChIInChI=1S/C28H31NO6/c1-5-34-28(31)25-17(2)29-22-7-6-8-23(30)27(22)26(25)18-9-10-19(24(15-18)33-4)16-35-21-13-11-20(32-3)12-14-21/h7,9-15,26-27,29H,5-6,8,16H2,1-4H3
InChIKeyNZDQAVSNCMEDSJ-UHFFFAOYSA-N
MW477.56 g/mol
LogP4.67
Rot. Bonds8

About ethyl 4-[3-methoxy-4-[(4-methoxyphenoxy)methyl]phenyl]-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate

ethyl 4-[3-methoxy-4-[(4-methoxyphenoxy)methyl]phenyl]-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 4747969) has the molecular formula C28H31NO6 and a molecular weight of 477.56 g/mol. Its IUPAC name is ethyl 4-[3-methoxy-4-[(4-methoxyphenoxy)methyl]phenyl]-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-methoxy-4-[(4-methoxyphenoxy)methyl]phenyl]-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID4747969
Molecular FormulaC28H31NO6
Molecular Weight477.56 g/mol
Exact Mass477.22
IUPAC Nameethyl 4-[3-methoxy-4-[(4-methoxyphenoxy)methyl]phenyl]-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
SMILESCCOC(=O)C1=C(C)NC2=CCCC(=O)C2C1c1ccc(COc2ccc(OC)cc2)c(OC)c1
InChIInChI=1S/C28H31NO6/c1-5-34-28(31)25-17(2)29-22-7-6-8-23(30)27(22)26(25)18-9-10-19(24(15-18)33-4)16-35-21-13-11-20(32-3)12-14-21/h7,9-15,26-27,29H,5-6,8,16H2,1-4H3
InChIKeyNZDQAVSNCMEDSJ-UHFFFAOYSA-N
XLogP4.67
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[3-methoxy-4-[(4-methoxyphenoxy)methyl]phenyl]-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 4-[4-[(4-fluorophenoxy)methyl]-3-methoxyphenyl]-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate
CID 4747972
ethyl 4-(4-hydroxyphenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 3320281
methyl 4-(3-hydroxy-4-methoxyphenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 4284679
N-(5-bromo-2-pyridinyl)-4-[4-methoxy-3-(phenoxymethyl)phenyl]-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxamide
CID 4748851
cyclohexyl 4-(3-methoxyphenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 5069321
methyl 4-(4-methoxycarbonylphenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 5069316
4-(4-hydroxy-3-methoxyphenyl)-2-methyl-3-(piperidine-1-carbonyl)-4,4a,6,7-tetrahydro-1H-quinolin-5-one
CID 5140147
methyl 4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 4740402
ethyl 7-(4-methoxyphenyl)-2-methyl-5-oxo-4-pyridin-4-yl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 4220492
methyl 4-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate
CID 4747939
methyl 2-methyl-5-oxo-4-(4-propan-2-ylphenyl)-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 5055791
methyl 2-methyl-5-oxo-4-thiophen-3-yl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 4055941

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-methoxy-4-[(4-methoxyphenoxy)methyl]phenyl]-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of ethyl 4-[3-methoxy-4-[(4-methoxyphenoxy)methyl]phenyl]-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate (CID 4747969) is ethyl 4-[3-methoxy-4-[(4-methoxyphenoxy)methyl]phenyl]-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-[3-methoxy-4-[(4-methoxyphenoxy)methyl]phenyl]-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for ethyl 4-[3-methoxy-4-[(4-methoxyphenoxy)methyl]phenyl]-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate is CCOC(=O)C1=C(C)NC2=CCCC(=O)C2C1c1ccc(COc2ccc(OC)cc2)c(OC)c1.
What is the InChIKey of ethyl 4-[3-methoxy-4-[(4-methoxyphenoxy)methyl]phenyl]-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is NZDQAVSNCMEDSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO6/c1-5-34-28(31)25-17(2)29-22-7-6-8-23(30)27(22)26(25)18-9-10-19(24(15-18)33-4)16-35-21-13-11-20(32-3)12-14-21/h7,9-15,26-27,29H,5-6,8,16H2,1-4H3.
What are the key properties of ethyl 4-[3-methoxy-4-[(4-methoxyphenoxy)methyl]phenyl]-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate?
ethyl 4-[3-methoxy-4-[(4-methoxyphenoxy)methyl]phenyl]-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 477.56 g/mol, XLogP of 4.67, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-methoxy-4-[(4-methoxyphenoxy)methyl]phenyl]-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 4747969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).