cyclopentyl 7-(3,4-dichlorophenyl)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C28H27Cl2NO4 — CID 58878409

IUPACcyclopentyl 7-(3,4-dichlorophenyl)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCC1=C(C(=O)OC2CCCC2)C(c2cccc(O)c2)C2=C(CC(c3ccc(Cl)c(Cl)c3)CC2=O)N1
InChIInChI=1S/C28H27Cl2NO4/c1-15-25(28(34)35-20-7-2-3-8-20)26(17-5-4-6-19(32)11-17)27-23(31-15)13-18(14-24(27)33)16-9-10-21(29)22(30)12-16/h4-6,9-12,18,20,26,31-32H,2-3,7-8,13-14H2,1H3
InChIKeyJDAPQTSHFMUJOL-UHFFFAOYSA-N
MW512.43 g/mol
LogP6.55
Rot. Bonds4

About cyclopentyl 7-(3,4-dichlorophenyl)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

cyclopentyl 7-(3,4-dichlorophenyl)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 58878409) has the molecular formula C28H27Cl2NO4 and a molecular weight of 512.43 g/mol. Its IUPAC name is cyclopentyl 7-(3,4-dichlorophenyl)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Namecyclopentyl 7-(3,4-dichlorophenyl)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID58878409
Molecular FormulaC28H27Cl2NO4
Molecular Weight512.43 g/mol
Exact Mass511.13
IUPAC Namecyclopentyl 7-(3,4-dichlorophenyl)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCC1=C(C(=O)OC2CCCC2)C(c2cccc(O)c2)C2=C(CC(c3ccc(Cl)c(Cl)c3)CC2=O)N1
InChIInChI=1S/C28H27Cl2NO4/c1-15-25(28(34)35-20-7-2-3-8-20)26(17-5-4-6-19(32)11-17)27-23(31-15)13-18(14-24(27)33)16-9-10-21(29)22(30)12-16/h4-6,9-12,18,20,26,31-32H,2-3,7-8,13-14H2,1H3
InChIKeyJDAPQTSHFMUJOL-UHFFFAOYSA-N
XLogP6.55
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.43
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

cyclohexyl (4R,7S)-7-(4-chlorophenyl)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 51389462
cyclopentyl 4-(3-hydroxyphenyl)-2-methyl-5-oxo-7-(4-propan-2-ylphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 58878402
cyclopentyl 7-(3,4-dimethoxyphenyl)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 3141267
cyclopentyl (4S,7R)-4-(3-hydroxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1123490
cyclohexyl (4S,7R)-7-(3,4-dimethoxyphenyl)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 996442
cyclopentyl (4S,7S)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1073429
cyclohexyl 4-(4-hydroxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2863207
cyclopentyl 7-(4-chlorophenyl)-2-methyl-5-oxo-4-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2864436
cyclopentyl (4S,7R)-2-methyl-5-oxo-4,7-diphenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1360219
cyclopentyl (4R,7S)-4-(3-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1360375
cyclopentyl (4S,7S)-4-(3-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1037378
cyclopentyl 7-(4-chlorophenyl)-2-methyl-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2863673

Frequently Asked Questions

What is the IUPAC name of cyclopentyl 7-(3,4-dichlorophenyl)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of cyclopentyl 7-(3,4-dichlorophenyl)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 58878409) is cyclopentyl 7-(3,4-dichlorophenyl)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for cyclopentyl 7-(3,4-dichlorophenyl)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for cyclopentyl 7-(3,4-dichlorophenyl)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CC1=C(C(=O)OC2CCCC2)C(c2cccc(O)c2)C2=C(CC(c3ccc(Cl)c(Cl)c3)CC2=O)N1.
What is the InChIKey of cyclopentyl 7-(3,4-dichlorophenyl)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is JDAPQTSHFMUJOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27Cl2NO4/c1-15-25(28(34)35-20-7-2-3-8-20)26(17-5-4-6-19(32)11-17)27-23(31-15)13-18(14-24(27)33)16-9-10-21(29)22(30)12-16/h4-6,9-12,18,20,26,31-32H,2-3,7-8,13-14H2,1H3.
What are the key properties of cyclopentyl 7-(3,4-dichlorophenyl)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
cyclopentyl 7-(3,4-dichlorophenyl)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 512.43 g/mol, XLogP of 6.55, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl 7-(3,4-dichlorophenyl)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 58878409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).