(4R,6S)-4-hydroxy-6-[(E)-2-[6-methoxy-4-(3-methylphenoxy)-2-propan-2-ylquinolin-3-yl]ethenyl]oxan-2-one

C27H29NO5 — CID 71488420

IUPAC(4R,6S)-4-hydroxy-6-[(E)-2-[6-methoxy-4-(3-methylphenoxy)-2-propan-2-ylquinolin-3-yl]ethenyl]oxan-2-one
SMILESCOc1ccc2nc(C(C)C)c(/C=C/[C@@H]3C[C@@H](O)CC(=O)O3)c(Oc3cccc(C)c3)c2c1
InChIInChI=1S/C27H29NO5/c1-16(2)26-22(10-8-21-13-18(29)14-25(30)32-21)27(33-20-7-5-6-17(3)12-20)23-15-19(31-4)9-11-24(23)28-26/h5-12,15-16,18,21,29H,13-14H2,1-4H3/b10-8+/t18-,21-/m1/s1
InChIKeyHQAGUNMTUJOOII-TZVLLHBLSA-N
MW447.53 g/mol
LogP5.55
Rot. Bonds6

About (4R,6S)-4-hydroxy-6-[(E)-2-[6-methoxy-4-(3-methylphenoxy)-2-propan-2-ylquinolin-3-yl]ethenyl]oxan-2-one

(4R,6S)-4-hydroxy-6-[(E)-2-[6-methoxy-4-(3-methylphenoxy)-2-propan-2-ylquinolin-3-yl]ethenyl]oxan-2-one (PubChem CID 71488420) has the molecular formula C27H29NO5 and a molecular weight of 447.53 g/mol. Its IUPAC name is (4R,6S)-4-hydroxy-6-[(E)-2-[6-methoxy-4-(3-methylphenoxy)-2-propan-2-ylquinolin-3-yl]ethenyl]oxan-2-one.

Molecular Properties

Compound Name(4R,6S)-4-hydroxy-6-[(E)-2-[6-methoxy-4-(3-methylphenoxy)-2-propan-2-ylquinolin-3-yl]ethenyl]oxan-2-one
PubChem CID71488420
Molecular FormulaC27H29NO5
Molecular Weight447.53 g/mol
Exact Mass447.20
IUPAC Name(4R,6S)-4-hydroxy-6-[(E)-2-[6-methoxy-4-(3-methylphenoxy)-2-propan-2-ylquinolin-3-yl]ethenyl]oxan-2-one
SMILESCOc1ccc2nc(C(C)C)c(/C=C/[C@@H]3C[C@@H](O)CC(=O)O3)c(Oc3cccc(C)c3)c2c1
InChIInChI=1S/C27H29NO5/c1-16(2)26-22(10-8-21-13-18(29)14-25(30)32-21)27(33-20-7-5-6-17(3)12-20)23-15-19(31-4)9-11-24(23)28-26/h5-12,15-16,18,21,29H,13-14H2,1-4H3/b10-8+/t18-,21-/m1/s1
InChIKeyHQAGUNMTUJOOII-TZVLLHBLSA-N
XLogP5.55
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.53
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4R,6S)-4-hydroxy-6-[(E)-2-[6-methoxy-4-(3-methylphenoxy)-2-propan-2-ylquinolin-3-yl]ethenyl]oxan-2-one?
The IUPAC name of (4R,6S)-4-hydroxy-6-[(E)-2-[6-methoxy-4-(3-methylphenoxy)-2-propan-2-ylquinolin-3-yl]ethenyl]oxan-2-one (CID 71488420) is (4R,6S)-4-hydroxy-6-[(E)-2-[6-methoxy-4-(3-methylphenoxy)-2-propan-2-ylquinolin-3-yl]ethenyl]oxan-2-one.
What is the SMILES notation for (4R,6S)-4-hydroxy-6-[(E)-2-[6-methoxy-4-(3-methylphenoxy)-2-propan-2-ylquinolin-3-yl]ethenyl]oxan-2-one?
The canonical SMILES for (4R,6S)-4-hydroxy-6-[(E)-2-[6-methoxy-4-(3-methylphenoxy)-2-propan-2-ylquinolin-3-yl]ethenyl]oxan-2-one is COc1ccc2nc(C(C)C)c(/C=C/[C@@H]3C[C@@H](O)CC(=O)O3)c(Oc3cccc(C)c3)c2c1.
What is the InChIKey of (4R,6S)-4-hydroxy-6-[(E)-2-[6-methoxy-4-(3-methylphenoxy)-2-propan-2-ylquinolin-3-yl]ethenyl]oxan-2-one?
The InChIKey is HQAGUNMTUJOOII-TZVLLHBLSA-N. The full InChI is InChI=1S/C27H29NO5/c1-16(2)26-22(10-8-21-13-18(29)14-25(30)32-21)27(33-20-7-5-6-17(3)12-20)23-15-19(31-4)9-11-24(23)28-26/h5-12,15-16,18,21,29H,13-14H2,1-4H3/b10-8+/t18-,21-/m1/s1.
What are the key properties of (4R,6S)-4-hydroxy-6-[(E)-2-[6-methoxy-4-(3-methylphenoxy)-2-propan-2-ylquinolin-3-yl]ethenyl]oxan-2-one?
(4R,6S)-4-hydroxy-6-[(E)-2-[6-methoxy-4-(3-methylphenoxy)-2-propan-2-ylquinolin-3-yl]ethenyl]oxan-2-one has a molecular weight of 447.53 g/mol, XLogP of 5.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6S)-4-hydroxy-6-[(E)-2-[6-methoxy-4-(3-methylphenoxy)-2-propan-2-ylquinolin-3-yl]ethenyl]oxan-2-one is sourced from PubChem (CID 71488420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).