(4-methoxyphenyl)methyl (4R)-4-(4-bromophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate

C25H24BrNO4 — CID 7089920

IUPAC(4-methoxyphenyl)methyl (4R)-4-(4-bromophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
SMILESCOc1ccc(COC(=O)C2C(C)=NC3=C(C(=O)CCC3)[C@H]2c2ccc(Br)cc2)cc1
InChIInChI=1S/C25H24BrNO4/c1-15-22(25(29)31-14-16-6-12-19(30-2)13-7-16)23(17-8-10-18(26)11-9-17)24-20(27-15)4-3-5-21(24)28/h6-13,22-23H,3-5,14H2,1-2H3/t22?,23-/m0/s1
InChIKeyBMYIOXKCDNFFHN-WCSIJFPASA-N
MW482.37 g/mol
LogP5.38
Rot. Bonds5

About (4-methoxyphenyl)methyl (4R)-4-(4-bromophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate

(4-methoxyphenyl)methyl (4R)-4-(4-bromophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (PubChem CID 7089920) has the molecular formula C25H24BrNO4 and a molecular weight of 482.37 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (4R)-4-(4-bromophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl (4R)-4-(4-bromophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
PubChem CID7089920
Molecular FormulaC25H24BrNO4
Molecular Weight482.37 g/mol
Exact Mass481.09
IUPAC Name(4-methoxyphenyl)methyl (4R)-4-(4-bromophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
SMILESCOc1ccc(COC(=O)C2C(C)=NC3=C(C(=O)CCC3)[C@H]2c2ccc(Br)cc2)cc1
InChIInChI=1S/C25H24BrNO4/c1-15-22(25(29)31-14-16-6-12-19(30-2)13-7-16)23(17-8-10-18(26)11-9-17)24-20(27-15)4-3-5-21(24)28/h6-13,22-23H,3-5,14H2,1-2H3/t22?,23-/m0/s1
InChIKeyBMYIOXKCDNFFHN-WCSIJFPASA-N
XLogP5.38
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.37
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl (4R)-4-(4-bromophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7088047
(4-methoxyphenyl)methyl (4R)-4-(3-methoxy-4-phenylmethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7089986
(4-methoxyphenyl)methyl (4S)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7089948
cyclopentyl (4S)-4-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6959888
benzyl (4S)-2-methyl-5-oxo-4-(4-propan-2-ylphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6981498
benzyl (4S)-4-(3,4-dichlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6967961
2-methylpropyl (4S)-2-methyl-5-oxo-4-(4-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6968644
ethyl (4R)-4-(3-bromo-4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7085839
2-phenoxyethyl (4R,7S)-4-(4-bromophenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7102477
benzyl (4S)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6961494
(4-methoxyphenyl)methyl (4S)-4-(4-hydroxy-3-methoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7090009
2-ethoxyethyl (4R)-4-(4-iodophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7230293

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl (4R)-4-(4-bromophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
The IUPAC name of (4-methoxyphenyl)methyl (4R)-4-(4-bromophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (CID 7089920) is (4-methoxyphenyl)methyl (4R)-4-(4-bromophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.
What is the SMILES notation for (4-methoxyphenyl)methyl (4R)-4-(4-bromophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
The canonical SMILES for (4-methoxyphenyl)methyl (4R)-4-(4-bromophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is COc1ccc(COC(=O)C2C(C)=NC3=C(C(=O)CCC3)[C@H]2c2ccc(Br)cc2)cc1.
What is the InChIKey of (4-methoxyphenyl)methyl (4R)-4-(4-bromophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
The InChIKey is BMYIOXKCDNFFHN-WCSIJFPASA-N. The full InChI is InChI=1S/C25H24BrNO4/c1-15-22(25(29)31-14-16-6-12-19(30-2)13-7-16)23(17-8-10-18(26)11-9-17)24-20(27-15)4-3-5-21(24)28/h6-13,22-23H,3-5,14H2,1-2H3/t22?,23-/m0/s1.
What are the key properties of (4-methoxyphenyl)methyl (4R)-4-(4-bromophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
(4-methoxyphenyl)methyl (4R)-4-(4-bromophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate has a molecular weight of 482.37 g/mol, XLogP of 5.38, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl (4R)-4-(4-bromophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is sourced from PubChem (CID 7089920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).