5-[4-[(1R,2S)-2-(4-fluorophenyl)-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one

C37H35FO3 — CID 134580043

IUPAC5-[4-[(1R,2S)-2-(4-fluorophenyl)-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
SMILESO=C1CC2CC(Oc3ccc([C@@H]4c5ccc(OCc6ccccc6)cc5CC[C@@H]4c4ccc(F)cc4)cc3)CC2C1
InChIInChI=1S/C37H35FO3/c38-30-11-6-25(7-12-30)35-16-10-27-20-33(40-23-24-4-2-1-3-5-24)15-17-36(27)37(35)26-8-13-32(14-9-26)41-34-21-28-18-31(39)19-29(28)22-34/h1-9,11-15,17,20,28-29,34-35,37H,10,16,18-19,21-23H2/t28?,29?,34?,35-,37+/m1/s1
InChIKeyMRNUYTOQWXLYOC-FIWDLDFBSA-N
MW546.68 g/mol
LogP8.40
Rot. Bonds7

About 5-[4-[(1R,2S)-2-(4-fluorophenyl)-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one

5-[4-[(1R,2S)-2-(4-fluorophenyl)-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one (PubChem CID 134580043) has the molecular formula C37H35FO3 and a molecular weight of 546.68 g/mol. Its IUPAC name is 5-[4-[(1R,2S)-2-(4-fluorophenyl)-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one.

Molecular Properties

Compound Name5-[4-[(1R,2S)-2-(4-fluorophenyl)-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
PubChem CID134580043
Molecular FormulaC37H35FO3
Molecular Weight546.68 g/mol
Exact Mass546.26
IUPAC Name5-[4-[(1R,2S)-2-(4-fluorophenyl)-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
SMILESO=C1CC2CC(Oc3ccc([C@@H]4c5ccc(OCc6ccccc6)cc5CC[C@@H]4c4ccc(F)cc4)cc3)CC2C1
InChIInChI=1S/C37H35FO3/c38-30-11-6-25(7-12-30)35-16-10-27-20-33(40-23-24-4-2-1-3-5-24)15-17-36(27)37(35)26-8-13-32(14-9-26)41-34-21-28-18-31(39)19-29(28)22-34/h1-9,11-15,17,20,28-29,34-35,37H,10,16,18-19,21-23H2/t28?,29?,34?,35-,37+/m1/s1
InChIKeyMRNUYTOQWXLYOC-FIWDLDFBSA-N
XLogP8.40
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.68
LogP ≤ 58.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 5-[4-[(1R,2S)-2-(4-fluorophenyl)-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(1R,2S)-2-(4-fluorophenyl)-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The IUPAC name of 5-[4-[(1R,2S)-2-(4-fluorophenyl)-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one (CID 134580043) is 5-[4-[(1R,2S)-2-(4-fluorophenyl)-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one.
What is the SMILES notation for 5-[4-[(1R,2S)-2-(4-fluorophenyl)-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The canonical SMILES for 5-[4-[(1R,2S)-2-(4-fluorophenyl)-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one is O=C1CC2CC(Oc3ccc([C@@H]4c5ccc(OCc6ccccc6)cc5CC[C@@H]4c4ccc(F)cc4)cc3)CC2C1.
What is the InChIKey of 5-[4-[(1R,2S)-2-(4-fluorophenyl)-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The InChIKey is MRNUYTOQWXLYOC-FIWDLDFBSA-N. The full InChI is InChI=1S/C37H35FO3/c38-30-11-6-25(7-12-30)35-16-10-27-20-33(40-23-24-4-2-1-3-5-24)15-17-36(27)37(35)26-8-13-32(14-9-26)41-34-21-28-18-31(39)19-29(28)22-34/h1-9,11-15,17,20,28-29,34-35,37H,10,16,18-19,21-23H2/t28?,29?,34?,35-,37+/m1/s1.
What are the key properties of 5-[4-[(1R,2S)-2-(4-fluorophenyl)-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
5-[4-[(1R,2S)-2-(4-fluorophenyl)-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one has a molecular weight of 546.68 g/mol, XLogP of 8.40, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(1R,2S)-2-(4-fluorophenyl)-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one is sourced from PubChem (CID 134580043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).