ethyl 4-[4-[(2R,4R)-4-[(4-chlorophenyl)-ethylcarbamoyl]-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]-2,2-difluorobutanoate

C32H33ClF2N2O5 — CID 67166265

IUPACethyl 4-[4-[(2R,4R)-4-[(4-chlorophenyl)-ethylcarbamoyl]-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]-2,2-difluorobutanoate
SMILESCCOC(=O)C(F)(F)CCOc1ccc(C(=O)N2c3ccccc3[C@H](C(=O)N(CC)c3ccc(Cl)cc3)C[C@H]2C)cc1
InChIInChI=1S/C32H33ClF2N2O5/c1-4-36(24-14-12-23(33)13-15-24)30(39)27-20-21(3)37(28-9-7-6-8-26(27)28)29(38)22-10-16-25(17-11-22)42-19-18-32(34,35)31(40)41-5-2/h6-17,21,27H,4-5,18-20H2,1-3H3/t21-,27-/m1/s1
InChIKeyXHOJKMOOIMTVJI-JIPXPUAJSA-N
MW599.07 g/mol
LogP6.88
Rot. Bonds10

About ethyl 4-[4-[(2R,4R)-4-[(4-chlorophenyl)-ethylcarbamoyl]-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]-2,2-difluorobutanoate

ethyl 4-[4-[(2R,4R)-4-[(4-chlorophenyl)-ethylcarbamoyl]-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]-2,2-difluorobutanoate (PubChem CID 67166265) has the molecular formula C32H33ClF2N2O5 and a molecular weight of 599.07 g/mol. Its IUPAC name is ethyl 4-[4-[(2R,4R)-4-[(4-chlorophenyl)-ethylcarbamoyl]-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]-2,2-difluorobutanoate.

Molecular Properties

Compound Nameethyl 4-[4-[(2R,4R)-4-[(4-chlorophenyl)-ethylcarbamoyl]-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]-2,2-difluorobutanoate
PubChem CID67166265
Molecular FormulaC32H33ClF2N2O5
Molecular Weight599.07 g/mol
Exact Mass598.20
IUPAC Nameethyl 4-[4-[(2R,4R)-4-[(4-chlorophenyl)-ethylcarbamoyl]-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]-2,2-difluorobutanoate
SMILESCCOC(=O)C(F)(F)CCOc1ccc(C(=O)N2c3ccccc3[C@H](C(=O)N(CC)c3ccc(Cl)cc3)C[C@H]2C)cc1
InChIInChI=1S/C32H33ClF2N2O5/c1-4-36(24-14-12-23(33)13-15-24)30(39)27-20-21(3)37(28-9-7-6-8-26(27)28)29(38)22-10-16-25(17-11-22)42-19-18-32(34,35)31(40)41-5-2/h6-17,21,27H,4-5,18-20H2,1-3H3/t21-,27-/m1/s1
InChIKeyXHOJKMOOIMTVJI-JIPXPUAJSA-N
XLogP6.88
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.07
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-[(2S,4R)-4-[(4-chlorophenyl)-ethylcarbamoyl]-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]-2,2-dimethylbutanoic acid
CID 140509528
4-[4-[4-[(4-chlorophenyl)-ethylcarbamoyl]-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]-2,2-dimethylbutanoic acid
CID 67164811
(2R,4R)-N-(4-chlorophenyl)-N-ethyl-2-methyl-1-[4-(trifluoromethyl)benzoyl]-3,4-dihydro-2H-quinoline-4-carboxamide
CID 67165711
N-(4-chlorophenyl)-N-ethyl-1-(3-fluoro-4-methoxybenzoyl)-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide
CID 67165901
2-[2-[4-[(2S,4S)-4-[(4-chlorophenyl)-ethylcarbamoyl]-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenyl]ethoxy]-2-methylpropanoic acid
CID 58732779
N-(4-chlorophenyl)-N-ethyl-1-(3-methoxybenzoyl)-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide
CID 67165820
(2S,4S)-N-(4-chlorophenyl)-N-ethyl-2-methyl-1-(2-phenoxyacetyl)-3,4-dihydro-2H-quinoline-4-carboxamide
CID 58732771
5-[4-[(2S,4S)-4-[(4-chlorophenyl)-ethylcarbamoyl]-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-2-fluorophenyl]-2,2-dimethylpentanoic acid
CID 58732786
(2S,4R)-N-(4-chlorophenyl)-N-ethyl-1-[2-(4-methoxyphenyl)acetyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide
CID 58732790
N-(3,4-dimethylphenyl)-N-ethyl-1-(4-methoxybenzoyl)-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide
CID 67165995
ethyl 4-[4-[(4S)-4-[(4-chlorophenyl)-ethylcarbamoyl]-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]butanoate
CID 143284843
4-[4-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]-2,2-dimethylbutanamide
CID 58859825

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[(2R,4R)-4-[(4-chlorophenyl)-ethylcarbamoyl]-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]-2,2-difluorobutanoate?
The IUPAC name of ethyl 4-[4-[(2R,4R)-4-[(4-chlorophenyl)-ethylcarbamoyl]-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]-2,2-difluorobutanoate (CID 67166265) is ethyl 4-[4-[(2R,4R)-4-[(4-chlorophenyl)-ethylcarbamoyl]-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]-2,2-difluorobutanoate.
What is the SMILES notation for ethyl 4-[4-[(2R,4R)-4-[(4-chlorophenyl)-ethylcarbamoyl]-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]-2,2-difluorobutanoate?
The canonical SMILES for ethyl 4-[4-[(2R,4R)-4-[(4-chlorophenyl)-ethylcarbamoyl]-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]-2,2-difluorobutanoate is CCOC(=O)C(F)(F)CCOc1ccc(C(=O)N2c3ccccc3[C@H](C(=O)N(CC)c3ccc(Cl)cc3)C[C@H]2C)cc1.
What is the InChIKey of ethyl 4-[4-[(2R,4R)-4-[(4-chlorophenyl)-ethylcarbamoyl]-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]-2,2-difluorobutanoate?
The InChIKey is XHOJKMOOIMTVJI-JIPXPUAJSA-N. The full InChI is InChI=1S/C32H33ClF2N2O5/c1-4-36(24-14-12-23(33)13-15-24)30(39)27-20-21(3)37(28-9-7-6-8-26(27)28)29(38)22-10-16-25(17-11-22)42-19-18-32(34,35)31(40)41-5-2/h6-17,21,27H,4-5,18-20H2,1-3H3/t21-,27-/m1/s1.
What are the key properties of ethyl 4-[4-[(2R,4R)-4-[(4-chlorophenyl)-ethylcarbamoyl]-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]-2,2-difluorobutanoate?
ethyl 4-[4-[(2R,4R)-4-[(4-chlorophenyl)-ethylcarbamoyl]-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]-2,2-difluorobutanoate has a molecular weight of 599.07 g/mol, XLogP of 6.88, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[(2R,4R)-4-[(4-chlorophenyl)-ethylcarbamoyl]-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]-2,2-difluorobutanoate is sourced from PubChem (CID 67166265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).