ethyl 4-[4-[(4-fluorophenoxy)methyl]-3-methoxyphenyl]-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate

C29H32FNO5 — CID 4747972

IUPACethyl 4-[4-[(4-fluorophenoxy)methyl]-3-methoxyphenyl]-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate
SMILESCCOC(=O)C1=C(C)NC2=CC(C)(C)CC(=O)C2C1c1ccc(COc2ccc(F)cc2)c(OC)c1
InChIInChI=1S/C29H32FNO5/c1-6-35-28(33)25-17(2)31-22-14-29(3,4)15-23(32)27(22)26(25)18-7-8-19(24(13-18)34-5)16-36-21-11-9-20(30)10-12-21/h7-14,26-27,31H,6,15-16H2,1-5H3
InChIKeyOWUHBKKVLQIJOD-UHFFFAOYSA-N
MW493.58 g/mol
LogP5.44
Rot. Bonds7

About ethyl 4-[4-[(4-fluorophenoxy)methyl]-3-methoxyphenyl]-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate

ethyl 4-[4-[(4-fluorophenoxy)methyl]-3-methoxyphenyl]-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate (PubChem CID 4747972) has the molecular formula C29H32FNO5 and a molecular weight of 493.58 g/mol. Its IUPAC name is ethyl 4-[4-[(4-fluorophenoxy)methyl]-3-methoxyphenyl]-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[(4-fluorophenoxy)methyl]-3-methoxyphenyl]-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate
PubChem CID4747972
Molecular FormulaC29H32FNO5
Molecular Weight493.58 g/mol
Exact Mass493.23
IUPAC Nameethyl 4-[4-[(4-fluorophenoxy)methyl]-3-methoxyphenyl]-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate
SMILESCCOC(=O)C1=C(C)NC2=CC(C)(C)CC(=O)C2C1c1ccc(COc2ccc(F)cc2)c(OC)c1
InChIInChI=1S/C29H32FNO5/c1-6-35-28(33)25-17(2)31-22-14-29(3,4)15-23(32)27(22)26(25)18-7-8-19(24(13-18)34-5)16-36-21-11-9-20(30)10-12-21/h7-14,26-27,31H,6,15-16H2,1-5H3
InChIKeyOWUHBKKVLQIJOD-UHFFFAOYSA-N
XLogP5.44
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.58
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[4-[(4-fluorophenoxy)methyl]-3-methoxyphenyl]-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate with MolForge

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Related Compounds

ethyl 4-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate
CID 4750840
ethyl 4-[3-methoxy-4-[(4-methoxyphenoxy)methyl]phenyl]-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 4747969
methyl 4-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate
CID 4747939
methyl 4-[3-[(2-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate
CID 4748053
4-[4-methoxy-3-[(4-methoxyphenoxy)methyl]phenyl]-2,7,7-trimethyl-N-(5-methylpyridin-1-ium-2-yl)-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxamide
CID 4748659
benzyl 4-(4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate
CID 3608071
4-[3-[(2-carbamoylphenoxy)methyl]-4-methoxyphenyl]-2,7,7-trimethyl-5-oxo-N-pyridin-1-ium-2-yl-1,4,4a,6-tetrahydroquinoline-3-carboxamide
CID 4749766
2-phenylethyl 4-(2,4-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate
CID 3552471
ethyl 2,7,7-trimethyl-5-oxo-4-pyridin-1-ium-2-yl-1,4,4a,6-tetrahydroquinoline-3-carboxylate
CID 4187285
benzyl 4-(3-bromophenyl)-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate
CID 5121806
propan-2-yl 4-(2-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate
CID 4753351
cyclohexyl 4-(4-hydroxy-3-nitrophenyl)-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate
CID 3414807

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[(4-fluorophenoxy)methyl]-3-methoxyphenyl]-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate?
The IUPAC name of ethyl 4-[4-[(4-fluorophenoxy)methyl]-3-methoxyphenyl]-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate (CID 4747972) is ethyl 4-[4-[(4-fluorophenoxy)methyl]-3-methoxyphenyl]-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-[4-[(4-fluorophenoxy)methyl]-3-methoxyphenyl]-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for ethyl 4-[4-[(4-fluorophenoxy)methyl]-3-methoxyphenyl]-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate is CCOC(=O)C1=C(C)NC2=CC(C)(C)CC(=O)C2C1c1ccc(COc2ccc(F)cc2)c(OC)c1.
What is the InChIKey of ethyl 4-[4-[(4-fluorophenoxy)methyl]-3-methoxyphenyl]-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate?
The InChIKey is OWUHBKKVLQIJOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FNO5/c1-6-35-28(33)25-17(2)31-22-14-29(3,4)15-23(32)27(22)26(25)18-7-8-19(24(13-18)34-5)16-36-21-11-9-20(30)10-12-21/h7-14,26-27,31H,6,15-16H2,1-5H3.
What are the key properties of ethyl 4-[4-[(4-fluorophenoxy)methyl]-3-methoxyphenyl]-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate?
ethyl 4-[4-[(4-fluorophenoxy)methyl]-3-methoxyphenyl]-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate has a molecular weight of 493.58 g/mol, XLogP of 5.44, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[(4-fluorophenoxy)methyl]-3-methoxyphenyl]-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 4747972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).