ethyl 4-[4-[(4S)-4-[(4-chlorophenyl)-ethylcarbamoyl]-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]butanoate

C31H33ClN2O5 — CID 143284843

IUPACethyl 4-[4-[(4S)-4-[(4-chlorophenyl)-ethylcarbamoyl]-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]butanoate
SMILESCCOC(=O)CCCOc1ccc(C(=O)N2CC[C@H](C(=O)N(CC)c3ccc(Cl)cc3)c3ccccc32)cc1
InChIInChI=1S/C31H33ClN2O5/c1-3-33(24-15-13-23(32)14-16-24)31(37)27-19-20-34(28-9-6-5-8-26(27)28)30(36)22-11-17-25(18-12-22)39-21-7-10-29(35)38-4-2/h5-6,8-9,11-18,27H,3-4,7,10,19-21H2,1-2H3/t27-/m0/s1
InChIKeyNQCVSJCQDLTFPD-MHZLTWQESA-N
MW549.07 g/mol
LogP6.25
Rot. Bonds10

About ethyl 4-[4-[(4S)-4-[(4-chlorophenyl)-ethylcarbamoyl]-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]butanoate

ethyl 4-[4-[(4S)-4-[(4-chlorophenyl)-ethylcarbamoyl]-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]butanoate (PubChem CID 143284843) has the molecular formula C31H33ClN2O5 and a molecular weight of 549.07 g/mol. Its IUPAC name is ethyl 4-[4-[(4S)-4-[(4-chlorophenyl)-ethylcarbamoyl]-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]butanoate.

Molecular Properties

Compound Nameethyl 4-[4-[(4S)-4-[(4-chlorophenyl)-ethylcarbamoyl]-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]butanoate
PubChem CID143284843
Molecular FormulaC31H33ClN2O5
Molecular Weight549.07 g/mol
Exact Mass548.21
IUPAC Nameethyl 4-[4-[(4S)-4-[(4-chlorophenyl)-ethylcarbamoyl]-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]butanoate
SMILESCCOC(=O)CCCOc1ccc(C(=O)N2CC[C@H](C(=O)N(CC)c3ccc(Cl)cc3)c3ccccc32)cc1
InChIInChI=1S/C31H33ClN2O5/c1-3-33(24-15-13-23(32)14-16-24)31(37)27-19-20-34(28-9-6-5-8-26(27)28)30(36)22-11-17-25(18-12-22)39-21-7-10-29(35)38-4-2/h5-6,8-9,11-18,27H,3-4,7,10,19-21H2,1-2H3/t27-/m0/s1
InChIKeyNQCVSJCQDLTFPD-MHZLTWQESA-N
XLogP6.25
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.07
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze ethyl 4-[4-[(4S)-4-[(4-chlorophenyl)-ethylcarbamoyl]-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]butanoate with MolForge

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Related Compounds

2-[4-[(4S)-4-[(4-chlorophenyl)-ethylcarbamoyl]-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]-2-methylpropanoic acid
CID 143284792
ethyl 4-[4-[(2R,4R)-4-[(4-chlorophenyl)-ethylcarbamoyl]-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]-2,2-difluorobutanoate
CID 67166265
3-[4-[(4S)-4-[(4-chlorophenyl)-ethylcarbamoyl]-3,4-dihydro-2H-quinoline-1-carbonyl]-2-fluorophenyl]-2,2-dimethylpropanoic acid
CID 143284727
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
3-[4-[(4S)-4-[cyclobutyl(ethyl)carbamoyl]-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]-2,2-dimethylpropanoic acid
CID 143284775
ethyl 4-[4-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-1,2,3,4-tetrahydroquinoline-3-carbonyl]phenoxy]butanoate
CID 69465116
(2S,4S)-N-(4-chlorophenyl)-N-ethyl-2-methyl-1-(2-phenoxyacetyl)-3,4-dihydro-2H-quinoline-4-carboxamide
CID 58732771
ethyl 7-(4-chlorophenoxy)heptanoate
CID 158846599
(2R,4R)-N-(4-chlorophenyl)-N-ethyl-2-methyl-1-[4-(trifluoromethyl)benzoyl]-3,4-dihydro-2H-quinoline-4-carboxamide
CID 67165711
(2S,4R)-N-(4-chlorophenyl)-N-ethyl-1-[2-(4-methoxyphenyl)acetyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide
CID 58732790
N-(4-chlorophenyl)-N-ethyl-1-(3-methoxybenzoyl)-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide
CID 67165820

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[(4S)-4-[(4-chlorophenyl)-ethylcarbamoyl]-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]butanoate?
The IUPAC name of ethyl 4-[4-[(4S)-4-[(4-chlorophenyl)-ethylcarbamoyl]-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]butanoate (CID 143284843) is ethyl 4-[4-[(4S)-4-[(4-chlorophenyl)-ethylcarbamoyl]-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]butanoate.
What is the SMILES notation for ethyl 4-[4-[(4S)-4-[(4-chlorophenyl)-ethylcarbamoyl]-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]butanoate?
The canonical SMILES for ethyl 4-[4-[(4S)-4-[(4-chlorophenyl)-ethylcarbamoyl]-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]butanoate is CCOC(=O)CCCOc1ccc(C(=O)N2CC[C@H](C(=O)N(CC)c3ccc(Cl)cc3)c3ccccc32)cc1.
What is the InChIKey of ethyl 4-[4-[(4S)-4-[(4-chlorophenyl)-ethylcarbamoyl]-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]butanoate?
The InChIKey is NQCVSJCQDLTFPD-MHZLTWQESA-N. The full InChI is InChI=1S/C31H33ClN2O5/c1-3-33(24-15-13-23(32)14-16-24)31(37)27-19-20-34(28-9-6-5-8-26(27)28)30(36)22-11-17-25(18-12-22)39-21-7-10-29(35)38-4-2/h5-6,8-9,11-18,27H,3-4,7,10,19-21H2,1-2H3/t27-/m0/s1.
What are the key properties of ethyl 4-[4-[(4S)-4-[(4-chlorophenyl)-ethylcarbamoyl]-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]butanoate?
ethyl 4-[4-[(4S)-4-[(4-chlorophenyl)-ethylcarbamoyl]-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]butanoate has a molecular weight of 549.07 g/mol, XLogP of 6.25, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[(4S)-4-[(4-chlorophenyl)-ethylcarbamoyl]-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]butanoate is sourced from PubChem (CID 143284843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).