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

C29H32FNO5 — CID 4750840

IUPACethyl 4-[4-[(3-fluorophenyl)methoxy]-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(OCc2cccc(F)c2)c(OC)c1
InChIInChI=1S/C29H32FNO5/c1-6-35-28(33)25-17(2)31-21-14-29(3,4)15-22(32)27(21)26(25)19-10-11-23(24(13-19)34-5)36-16-18-8-7-9-20(30)12-18/h7-14,26-27,31H,6,15-16H2,1-5H3
InChIKeyIDAMKUHCGBZWDF-UHFFFAOYSA-N
MW493.58 g/mol
LogP5.44
Rot. Bonds7

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

ethyl 4-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate (PubChem CID 4750840) has the molecular formula C29H32FNO5 and a molecular weight of 493.58 g/mol. Its IUPAC name is ethyl 4-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate
PubChem CID4750840
Molecular FormulaC29H32FNO5
Molecular Weight493.58 g/mol
Exact Mass493.23
IUPAC Nameethyl 4-[4-[(3-fluorophenyl)methoxy]-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(OCc2cccc(F)c2)c(OC)c1
InChIInChI=1S/C29H32FNO5/c1-6-35-28(33)25-17(2)31-21-14-29(3,4)15-22(32)27(21)26(25)19-10-11-23(24(13-19)34-5)36-16-18-8-7-9-20(30)12-18/h7-14,26-27,31H,6,15-16H2,1-5H3
InChIKeyIDAMKUHCGBZWDF-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-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-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
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
benzyl 4-(4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate
CID 3608071
benzyl 4-(3-bromophenyl)-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate
CID 5121806
methyl 4-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate
CID 4747939
ethyl 2,7,7-trimethyl-5-oxo-4-pyridin-1-ium-2-yl-1,4,4a,6-tetrahydroquinoline-3-carboxylate
CID 4187285
2-phenylethyl 4-(2,4-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate
CID 3552471
ethyl (4S)-4-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1012602
ethyl (4S)-4-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 126372456
ethyl (4S)-4-[3-methoxy-4-[(4-methoxycarbonylphenyl)methoxy]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 41056647
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
ethyl (4R)-4-(3-methoxy-4-phenylmethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1101390

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate?
The IUPAC name of ethyl 4-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate (CID 4750840) is ethyl 4-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for ethyl 4-[4-[(3-fluorophenyl)methoxy]-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(OCc2cccc(F)c2)c(OC)c1.
What is the InChIKey of ethyl 4-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate?
The InChIKey is IDAMKUHCGBZWDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FNO5/c1-6-35-28(33)25-17(2)31-21-14-29(3,4)15-22(32)27(21)26(25)19-10-11-23(24(13-19)34-5)36-16-18-8-7-9-20(30)12-18/h7-14,26-27,31H,6,15-16H2,1-5H3.
What are the key properties of ethyl 4-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate?
ethyl 4-[4-[(3-fluorophenyl)methoxy]-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-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 4750840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).