2-methylpropyl 2-methyl-5-oxo-7-phenyl-4-(4-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C34H35NO4 — CID 2864282

IUPAC2-methylpropyl 2-methyl-5-oxo-7-phenyl-4-(4-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCC1=C(C(=O)OCC(C)C)C(c2ccc(OCc3ccccc3)cc2)C2=C(CC(c3ccccc3)CC2=O)N1
InChIInChI=1S/C34H35NO4/c1-22(2)20-39-34(37)31-23(3)35-29-18-27(25-12-8-5-9-13-25)19-30(36)33(29)32(31)26-14-16-28(17-15-26)38-21-24-10-6-4-7-11-24/h4-17,22,27,32,35H,18-21H2,1-3H3
InChIKeyBCIBLFMPZLRZHO-UHFFFAOYSA-N
MW521.66 g/mol
LogP6.83
Rot. Bonds8

About 2-methylpropyl 2-methyl-5-oxo-7-phenyl-4-(4-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

2-methylpropyl 2-methyl-5-oxo-7-phenyl-4-(4-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 2864282) has the molecular formula C34H35NO4 and a molecular weight of 521.66 g/mol. Its IUPAC name is 2-methylpropyl 2-methyl-5-oxo-7-phenyl-4-(4-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 2-methyl-5-oxo-7-phenyl-4-(4-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID2864282
Molecular FormulaC34H35NO4
Molecular Weight521.66 g/mol
Exact Mass521.26
IUPAC Name2-methylpropyl 2-methyl-5-oxo-7-phenyl-4-(4-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCC1=C(C(=O)OCC(C)C)C(c2ccc(OCc3ccccc3)cc2)C2=C(CC(c3ccccc3)CC2=O)N1
InChIInChI=1S/C34H35NO4/c1-22(2)20-39-34(37)31-23(3)35-29-18-27(25-12-8-5-9-13-25)19-30(36)33(29)32(31)26-14-16-28(17-15-26)38-21-24-10-6-4-7-11-24/h4-17,22,27,32,35H,18-21H2,1-3H3
InChIKeyBCIBLFMPZLRZHO-UHFFFAOYSA-N
XLogP6.83
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.66
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-methyl-5-oxo-7-phenyl-4-(4-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of 2-methylpropyl 2-methyl-5-oxo-7-phenyl-4-(4-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 2864282) is 2-methylpropyl 2-methyl-5-oxo-7-phenyl-4-(4-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for 2-methylpropyl 2-methyl-5-oxo-7-phenyl-4-(4-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for 2-methylpropyl 2-methyl-5-oxo-7-phenyl-4-(4-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CC1=C(C(=O)OCC(C)C)C(c2ccc(OCc3ccccc3)cc2)C2=C(CC(c3ccccc3)CC2=O)N1.
What is the InChIKey of 2-methylpropyl 2-methyl-5-oxo-7-phenyl-4-(4-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is BCIBLFMPZLRZHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35NO4/c1-22(2)20-39-34(37)31-23(3)35-29-18-27(25-12-8-5-9-13-25)19-30(36)33(29)32(31)26-14-16-28(17-15-26)38-21-24-10-6-4-7-11-24/h4-17,22,27,32,35H,18-21H2,1-3H3.
What are the key properties of 2-methylpropyl 2-methyl-5-oxo-7-phenyl-4-(4-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
2-methylpropyl 2-methyl-5-oxo-7-phenyl-4-(4-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 521.66 g/mol, XLogP of 6.83, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-methyl-5-oxo-7-phenyl-4-(4-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 2864282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).