(4R,7S)-4-(3-hydroxyphenyl)-7-(3-methoxy-4-propan-2-yloxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione

C25H27NO5 — CID 7444247

IUPAC(4R,7S)-4-(3-hydroxyphenyl)-7-(3-methoxy-4-propan-2-yloxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
SMILESCOc1cc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2cccc(O)c2)ccc1OC(C)C
InChIInChI=1S/C25H27NO5/c1-14(2)31-22-8-7-15(12-23(22)30-3)17-10-20-25(21(28)11-17)19(13-24(29)26-20)16-5-4-6-18(27)9-16/h4-9,12,14,17,19,27H,10-11,13H2,1-3H3,(H,26,29)/t17-,19+/m0/s1
InChIKeyFHFBQEAYRARDPX-PKOBYXMFSA-N
MW421.49 g/mol
LogP4.19
Rot. Bonds5

About (4R,7S)-4-(3-hydroxyphenyl)-7-(3-methoxy-4-propan-2-yloxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione

(4R,7S)-4-(3-hydroxyphenyl)-7-(3-methoxy-4-propan-2-yloxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione (PubChem CID 7444247) has the molecular formula C25H27NO5 and a molecular weight of 421.49 g/mol. Its IUPAC name is (4R,7S)-4-(3-hydroxyphenyl)-7-(3-methoxy-4-propan-2-yloxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione.

Molecular Properties

Compound Name(4R,7S)-4-(3-hydroxyphenyl)-7-(3-methoxy-4-propan-2-yloxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
PubChem CID7444247
Molecular FormulaC25H27NO5
Molecular Weight421.49 g/mol
Exact Mass421.19
IUPAC Name(4R,7S)-4-(3-hydroxyphenyl)-7-(3-methoxy-4-propan-2-yloxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
SMILESCOc1cc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2cccc(O)c2)ccc1OC(C)C
InChIInChI=1S/C25H27NO5/c1-14(2)31-22-8-7-15(12-23(22)30-3)17-10-20-25(21(28)11-17)19(13-24(29)26-20)16-5-4-6-18(27)9-16/h4-9,12,14,17,19,27H,10-11,13H2,1-3H3,(H,26,29)/t17-,19+/m0/s1
InChIKeyFHFBQEAYRARDPX-PKOBYXMFSA-N
XLogP4.19
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (4R,7S)-4-(3-hydroxyphenyl)-7-(3-methoxy-4-propan-2-yloxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione with MolForge

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Related Compounds

4-(3-methoxyphenyl)-7-(3-methoxy-4-propan-2-yloxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17062341
7-(4-ethoxy-3-methoxyphenyl)-4-(3-hydroxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17061170
(4R,7R)-7-(3,4-dimethoxyphenyl)-4-(3-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 7413591
(4S,7R)-4-(3,4-dimethoxyphenyl)-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 7444195
(4R,7S)-4-(4-hydroxy-3-methoxyphenyl)-7-(4-propan-2-yloxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 7444283
4-(3-methoxy-4-phenylmethoxyphenyl)-7-(4-propan-2-yloxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17063688
(4S,7R)-7-(3,4-dimethoxyphenyl)-4-(3-nitrophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 27525781
4-(3,4-dimethoxyphenyl)-7-(4-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 6485671
(4S,7R)-7-(3,4-dimethoxyphenyl)-4-(4-methylphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 7413646
4-(3-methoxy-4-phenylmethoxyphenyl)-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17061843
4-(6-bromo-1,3-benzodioxol-5-yl)-7-(3-methoxy-4-propan-2-yloxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17062852
7-(3-methoxyphenyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17062698

Frequently Asked Questions

What is the IUPAC name of (4R,7S)-4-(3-hydroxyphenyl)-7-(3-methoxy-4-propan-2-yloxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
The IUPAC name of (4R,7S)-4-(3-hydroxyphenyl)-7-(3-methoxy-4-propan-2-yloxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione (CID 7444247) is (4R,7S)-4-(3-hydroxyphenyl)-7-(3-methoxy-4-propan-2-yloxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione.
What is the SMILES notation for (4R,7S)-4-(3-hydroxyphenyl)-7-(3-methoxy-4-propan-2-yloxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
The canonical SMILES for (4R,7S)-4-(3-hydroxyphenyl)-7-(3-methoxy-4-propan-2-yloxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione is COc1cc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2cccc(O)c2)ccc1OC(C)C.
What is the InChIKey of (4R,7S)-4-(3-hydroxyphenyl)-7-(3-methoxy-4-propan-2-yloxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
The InChIKey is FHFBQEAYRARDPX-PKOBYXMFSA-N. The full InChI is InChI=1S/C25H27NO5/c1-14(2)31-22-8-7-15(12-23(22)30-3)17-10-20-25(21(28)11-17)19(13-24(29)26-20)16-5-4-6-18(27)9-16/h4-9,12,14,17,19,27H,10-11,13H2,1-3H3,(H,26,29)/t17-,19+/m0/s1.
What are the key properties of (4R,7S)-4-(3-hydroxyphenyl)-7-(3-methoxy-4-propan-2-yloxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
(4R,7S)-4-(3-hydroxyphenyl)-7-(3-methoxy-4-propan-2-yloxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione has a molecular weight of 421.49 g/mol, XLogP of 4.19, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7S)-4-(3-hydroxyphenyl)-7-(3-methoxy-4-propan-2-yloxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione is sourced from PubChem (CID 7444247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).