[(1R,2S)-7-[(2,4-difluorophenyl)methoxy]-5,8-dimethyl-2-prop-1-en-2-yl-1,2,3,4-tetrahydronaphthalen-1-yl] formate

C23H24F2O3 — CID 146608759

IUPAC[(1R,2S)-7-[(2,4-difluorophenyl)methoxy]-5,8-dimethyl-2-prop-1-en-2-yl-1,2,3,4-tetrahydronaphthalen-1-yl] formate
SMILESC=C(C)[C@@H]1CCc2c(C)cc(OCc3ccc(F)cc3F)c(C)c2[C@@H]1OC=O
InChIInChI=1S/C23H24F2O3/c1-13(2)18-7-8-19-14(3)9-21(15(4)22(19)23(18)28-12-26)27-11-16-5-6-17(24)10-20(16)25/h5-6,9-10,12,18,23H,1,7-8,11H2,2-4H3/t18-,23+/m0/s1
InChIKeyWQENVRRNTFQPGC-FDDCHVKYSA-N
MW386.44 g/mol
LogP5.51
Rot. Bonds6

About [(1R,2S)-7-[(2,4-difluorophenyl)methoxy]-5,8-dimethyl-2-prop-1-en-2-yl-1,2,3,4-tetrahydronaphthalen-1-yl] formate

[(1R,2S)-7-[(2,4-difluorophenyl)methoxy]-5,8-dimethyl-2-prop-1-en-2-yl-1,2,3,4-tetrahydronaphthalen-1-yl] formate (PubChem CID 146608759) has the molecular formula C23H24F2O3 and a molecular weight of 386.44 g/mol. Its IUPAC name is [(1R,2S)-7-[(2,4-difluorophenyl)methoxy]-5,8-dimethyl-2-prop-1-en-2-yl-1,2,3,4-tetrahydronaphthalen-1-yl] formate.

Molecular Properties

Compound Name[(1R,2S)-7-[(2,4-difluorophenyl)methoxy]-5,8-dimethyl-2-prop-1-en-2-yl-1,2,3,4-tetrahydronaphthalen-1-yl] formate
PubChem CID146608759
Molecular FormulaC23H24F2O3
Molecular Weight386.44 g/mol
Exact Mass386.17
IUPAC Name[(1R,2S)-7-[(2,4-difluorophenyl)methoxy]-5,8-dimethyl-2-prop-1-en-2-yl-1,2,3,4-tetrahydronaphthalen-1-yl] formate
SMILESC=C(C)[C@@H]1CCc2c(C)cc(OCc3ccc(F)cc3F)c(C)c2[C@@H]1OC=O
InChIInChI=1S/C23H24F2O3/c1-13(2)18-7-8-19-14(3)9-21(15(4)22(19)23(18)28-12-26)27-11-16-5-6-17(24)10-20(16)25/h5-6,9-10,12,18,23H,1,7-8,11H2,2-4H3/t18-,23+/m0/s1
InChIKeyWQENVRRNTFQPGC-FDDCHVKYSA-N
XLogP5.51
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.44
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-7-[(2,4-difluorophenyl)methoxy]-5,8-dimethyl-2-prop-1-en-2-yl-1,2,3,4-tetrahydronaphthalen-1-yl] formate?
The IUPAC name of [(1R,2S)-7-[(2,4-difluorophenyl)methoxy]-5,8-dimethyl-2-prop-1-en-2-yl-1,2,3,4-tetrahydronaphthalen-1-yl] formate (CID 146608759) is [(1R,2S)-7-[(2,4-difluorophenyl)methoxy]-5,8-dimethyl-2-prop-1-en-2-yl-1,2,3,4-tetrahydronaphthalen-1-yl] formate.
What is the SMILES notation for [(1R,2S)-7-[(2,4-difluorophenyl)methoxy]-5,8-dimethyl-2-prop-1-en-2-yl-1,2,3,4-tetrahydronaphthalen-1-yl] formate?
The canonical SMILES for [(1R,2S)-7-[(2,4-difluorophenyl)methoxy]-5,8-dimethyl-2-prop-1-en-2-yl-1,2,3,4-tetrahydronaphthalen-1-yl] formate is C=C(C)[C@@H]1CCc2c(C)cc(OCc3ccc(F)cc3F)c(C)c2[C@@H]1OC=O.
What is the InChIKey of [(1R,2S)-7-[(2,4-difluorophenyl)methoxy]-5,8-dimethyl-2-prop-1-en-2-yl-1,2,3,4-tetrahydronaphthalen-1-yl] formate?
The InChIKey is WQENVRRNTFQPGC-FDDCHVKYSA-N. The full InChI is InChI=1S/C23H24F2O3/c1-13(2)18-7-8-19-14(3)9-21(15(4)22(19)23(18)28-12-26)27-11-16-5-6-17(24)10-20(16)25/h5-6,9-10,12,18,23H,1,7-8,11H2,2-4H3/t18-,23+/m0/s1.
What are the key properties of [(1R,2S)-7-[(2,4-difluorophenyl)methoxy]-5,8-dimethyl-2-prop-1-en-2-yl-1,2,3,4-tetrahydronaphthalen-1-yl] formate?
[(1R,2S)-7-[(2,4-difluorophenyl)methoxy]-5,8-dimethyl-2-prop-1-en-2-yl-1,2,3,4-tetrahydronaphthalen-1-yl] formate has a molecular weight of 386.44 g/mol, XLogP of 5.51, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-7-[(2,4-difluorophenyl)methoxy]-5,8-dimethyl-2-prop-1-en-2-yl-1,2,3,4-tetrahydronaphthalen-1-yl] formate is sourced from PubChem (CID 146608759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).