(9aR)-5,6-dichloro-7-[[3-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]methoxy]-9a-propyl-2,9-dihydro-1H-fluoren-3-one

C26H25Cl2NO3 — CID 20666295

IUPAC(9aR)-5,6-dichloro-7-[[3-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]methoxy]-9a-propyl-2,9-dihydro-1H-fluoren-3-one
SMILESCCC[C@]12CCC(=O)C=C1c1c(cc(OCc3cccc(C4=NCCO4)c3)c(Cl)c1Cl)C2
InChIInChI=1S/C26H25Cl2NO3/c1-2-7-26-8-6-19(30)13-20(26)22-18(14-26)12-21(23(27)24(22)28)32-15-16-4-3-5-17(11-16)25-29-9-10-31-25/h3-5,11-13H,2,6-10,14-15H2,1H3/t26-/m1/s1
InChIKeyRDTSQFPTPAGTNB-AREMUKBSSA-N
MW470.40 g/mol
LogP6.44
Rot. Bonds6

About (9aR)-5,6-dichloro-7-[[3-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]methoxy]-9a-propyl-2,9-dihydro-1H-fluoren-3-one

(9aR)-5,6-dichloro-7-[[3-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]methoxy]-9a-propyl-2,9-dihydro-1H-fluoren-3-one (PubChem CID 20666295) has the molecular formula C26H25Cl2NO3 and a molecular weight of 470.40 g/mol. Its IUPAC name is (9aR)-5,6-dichloro-7-[[3-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]methoxy]-9a-propyl-2,9-dihydro-1H-fluoren-3-one.

Molecular Properties

Compound Name(9aR)-5,6-dichloro-7-[[3-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]methoxy]-9a-propyl-2,9-dihydro-1H-fluoren-3-one
PubChem CID20666295
Molecular FormulaC26H25Cl2NO3
Molecular Weight470.40 g/mol
Exact Mass469.12
IUPAC Name(9aR)-5,6-dichloro-7-[[3-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]methoxy]-9a-propyl-2,9-dihydro-1H-fluoren-3-one
SMILESCCC[C@]12CCC(=O)C=C1c1c(cc(OCc3cccc(C4=NCCO4)c3)c(Cl)c1Cl)C2
InChIInChI=1S/C26H25Cl2NO3/c1-2-7-26-8-6-19(30)13-20(26)22-18(14-26)12-21(23(27)24(22)28)32-15-16-4-3-5-17(11-16)25-29-9-10-31-25/h3-5,11-13H,2,6-10,14-15H2,1H3/t26-/m1/s1
InChIKeyRDTSQFPTPAGTNB-AREMUKBSSA-N
XLogP6.44
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.40
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (9aR)-5,6-dichloro-7-[[3-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]methoxy]-9a-propyl-2,9-dihydro-1H-fluoren-3-one with MolForge

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Launch Full Analysis

Related Compounds

2-[(3,4-dichloro-8a-ethyl-6-oxo-8,9-dihydro-7H-fluoren-2-yl)oxy]-5-hydroxy-4-oxopentanoic acid
CID 70517272
1-[2-[3-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]ethyl]cyclopropan-1-amine
CID 105488447
6,7-dichloro-2-cyclopentyl-2-methyl-5-(pyridin-3-ylmethoxy)-3H-inden-1-one
CID 11639690
5,6-dichloro-9a-hexan-3-yl-7-(2-imino-2-pyrrolidin-1-ylethoxy)-2,9-dihydro-1H-fluoren-3-one
CID 54155242
2-[3-[4,6-bis[3-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-4,5-dihydro-1,3-oxazole
CID 135250784
2-[[(8aR)-9-acetyloxy-3,4-dichloro-6-oxo-8a-propyl-8,9-dihydro-7H-fluoren-2-yl]oxy]acetic acid
CID 22841135
3-(4,5-dihydro-1,3-oxazol-2-yl)-N-propan-2-ylbenzamide
CID 173139178
1-[3-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]cyclohexane-1-carboxylic acid
CID 117435897
2-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole
CID 67984069
7-chloro-3'-[(3-ethylphenyl)methoxy]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
CID 91564943
7-methoxy-1-phenyl-6-phenylmethoxy-3,4-dihydroisoquinoline
CID 11110673
2-(3,4-dihydro-2H-chromen-6-yl)-3-methyl-4-phenylmethoxybenzaldehyde
CID 86709347

Frequently Asked Questions

What is the IUPAC name of (9aR)-5,6-dichloro-7-[[3-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]methoxy]-9a-propyl-2,9-dihydro-1H-fluoren-3-one?
The IUPAC name of (9aR)-5,6-dichloro-7-[[3-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]methoxy]-9a-propyl-2,9-dihydro-1H-fluoren-3-one (CID 20666295) is (9aR)-5,6-dichloro-7-[[3-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]methoxy]-9a-propyl-2,9-dihydro-1H-fluoren-3-one.
What is the SMILES notation for (9aR)-5,6-dichloro-7-[[3-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]methoxy]-9a-propyl-2,9-dihydro-1H-fluoren-3-one?
The canonical SMILES for (9aR)-5,6-dichloro-7-[[3-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]methoxy]-9a-propyl-2,9-dihydro-1H-fluoren-3-one is CCC[C@]12CCC(=O)C=C1c1c(cc(OCc3cccc(C4=NCCO4)c3)c(Cl)c1Cl)C2.
What is the InChIKey of (9aR)-5,6-dichloro-7-[[3-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]methoxy]-9a-propyl-2,9-dihydro-1H-fluoren-3-one?
The InChIKey is RDTSQFPTPAGTNB-AREMUKBSSA-N. The full InChI is InChI=1S/C26H25Cl2NO3/c1-2-7-26-8-6-19(30)13-20(26)22-18(14-26)12-21(23(27)24(22)28)32-15-16-4-3-5-17(11-16)25-29-9-10-31-25/h3-5,11-13H,2,6-10,14-15H2,1H3/t26-/m1/s1.
What are the key properties of (9aR)-5,6-dichloro-7-[[3-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]methoxy]-9a-propyl-2,9-dihydro-1H-fluoren-3-one?
(9aR)-5,6-dichloro-7-[[3-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]methoxy]-9a-propyl-2,9-dihydro-1H-fluoren-3-one has a molecular weight of 470.40 g/mol, XLogP of 6.44, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9aR)-5,6-dichloro-7-[[3-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]methoxy]-9a-propyl-2,9-dihydro-1H-fluoren-3-one is sourced from PubChem (CID 20666295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).