butan-2-yl 4-(4-hydroxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C28H31NO5 — CID 2863762

IUPACbutan-2-yl 4-(4-hydroxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCCC(C)OC(=O)C1=C(C)NC2=C(C(=O)CC(c3ccc(OC)cc3)C2)C1c1ccc(O)cc1
InChIInChI=1S/C28H31NO5/c1-5-16(2)34-28(32)25-17(3)29-23-14-20(18-8-12-22(33-4)13-9-18)15-24(31)27(23)26(25)19-6-10-21(30)11-7-19/h6-13,16,20,26,29-30H,5,14-15H2,1-4H3
InChIKeyRJUQCBIBXYNAMX-UHFFFAOYSA-N
MW461.56 g/mol
LogP5.10
Rot. Bonds6

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

butan-2-yl 4-(4-hydroxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 2863762) has the molecular formula C28H31NO5 and a molecular weight of 461.56 g/mol. Its IUPAC name is butan-2-yl 4-(4-hydroxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Namebutan-2-yl 4-(4-hydroxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID2863762
Molecular FormulaC28H31NO5
Molecular Weight461.56 g/mol
Exact Mass461.22
IUPAC Namebutan-2-yl 4-(4-hydroxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCCC(C)OC(=O)C1=C(C)NC2=C(C(=O)CC(c3ccc(OC)cc3)C2)C1c1ccc(O)cc1
InChIInChI=1S/C28H31NO5/c1-5-16(2)34-28(32)25-17(3)29-23-14-20(18-8-12-22(33-4)13-9-18)15-24(31)27(23)26(25)19-6-10-21(30)11-7-19/h6-13,16,20,26,29-30H,5,14-15H2,1-4H3
InChIKeyRJUQCBIBXYNAMX-UHFFFAOYSA-N
XLogP5.10
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.56
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of butan-2-yl 4-(4-hydroxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of butan-2-yl 4-(4-hydroxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 2863762) is butan-2-yl 4-(4-hydroxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for butan-2-yl 4-(4-hydroxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for butan-2-yl 4-(4-hydroxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CCC(C)OC(=O)C1=C(C)NC2=C(C(=O)CC(c3ccc(OC)cc3)C2)C1c1ccc(O)cc1.
What is the InChIKey of butan-2-yl 4-(4-hydroxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is RJUQCBIBXYNAMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO5/c1-5-16(2)34-28(32)25-17(3)29-23-14-20(18-8-12-22(33-4)13-9-18)15-24(31)27(23)26(25)19-6-10-21(30)11-7-19/h6-13,16,20,26,29-30H,5,14-15H2,1-4H3.
What are the key properties of butan-2-yl 4-(4-hydroxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
butan-2-yl 4-(4-hydroxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 461.56 g/mol, XLogP of 5.10, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 4-(4-hydroxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 2863762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).