[4-[(E)-but-2-enoxy]-3-fluorophenyl] 3-fluoro-4-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzoate

C30H34F2O3 — CID 139870457

IUPAC[4-[(E)-but-2-enoxy]-3-fluorophenyl] 3-fluoro-4-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzoate
SMILESC/C=C/COc1ccc(OC(=O)c2ccc(C3CCC4CC(/C=C/C)CCC4C3)c(F)c2)cc1F
InChIInChI=1S/C30H34F2O3/c1-3-5-15-34-29-14-12-25(19-28(29)32)35-30(33)24-11-13-26(27(31)18-24)23-10-9-21-16-20(6-4-2)7-8-22(21)17-23/h3-6,11-14,18-23H,7-10,15-17H2,1-2H3/b5-3+,6-4+
InChIKeyDCFFCHMYVLAPSP-GGWOSOGESA-N
MW480.60 g/mol
LogP8.02
Rot. Bonds7

About [4-[(E)-but-2-enoxy]-3-fluorophenyl] 3-fluoro-4-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzoate

[4-[(E)-but-2-enoxy]-3-fluorophenyl] 3-fluoro-4-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzoate (PubChem CID 139870457) has the molecular formula C30H34F2O3 and a molecular weight of 480.60 g/mol. Its IUPAC name is [4-[(E)-but-2-enoxy]-3-fluorophenyl] 3-fluoro-4-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzoate.

Molecular Properties

Compound Name[4-[(E)-but-2-enoxy]-3-fluorophenyl] 3-fluoro-4-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzoate
PubChem CID139870457
Molecular FormulaC30H34F2O3
Molecular Weight480.60 g/mol
Exact Mass480.25
IUPAC Name[4-[(E)-but-2-enoxy]-3-fluorophenyl] 3-fluoro-4-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzoate
SMILESC/C=C/COc1ccc(OC(=O)c2ccc(C3CCC4CC(/C=C/C)CCC4C3)c(F)c2)cc1F
InChIInChI=1S/C30H34F2O3/c1-3-5-15-34-29-14-12-25(19-28(29)32)35-30(33)24-11-13-26(27(31)18-24)23-10-9-21-16-20(6-4-2)7-8-22(21)17-23/h3-6,11-14,18-23H,7-10,15-17H2,1-2H3/b5-3+,6-4+
InChIKeyDCFFCHMYVLAPSP-GGWOSOGESA-N
XLogP8.02
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.60
LogP ≤ 58.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(E)-but-2-enoxy]-3-fluorophenyl] 3-fluoro-4-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzoate?
The IUPAC name of [4-[(E)-but-2-enoxy]-3-fluorophenyl] 3-fluoro-4-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzoate (CID 139870457) is [4-[(E)-but-2-enoxy]-3-fluorophenyl] 3-fluoro-4-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzoate.
What is the SMILES notation for [4-[(E)-but-2-enoxy]-3-fluorophenyl] 3-fluoro-4-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzoate?
The canonical SMILES for [4-[(E)-but-2-enoxy]-3-fluorophenyl] 3-fluoro-4-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzoate is C/C=C/COc1ccc(OC(=O)c2ccc(C3CCC4CC(/C=C/C)CCC4C3)c(F)c2)cc1F.
What is the InChIKey of [4-[(E)-but-2-enoxy]-3-fluorophenyl] 3-fluoro-4-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzoate?
The InChIKey is DCFFCHMYVLAPSP-GGWOSOGESA-N. The full InChI is InChI=1S/C30H34F2O3/c1-3-5-15-34-29-14-12-25(19-28(29)32)35-30(33)24-11-13-26(27(31)18-24)23-10-9-21-16-20(6-4-2)7-8-22(21)17-23/h3-6,11-14,18-23H,7-10,15-17H2,1-2H3/b5-3+,6-4+.
What are the key properties of [4-[(E)-but-2-enoxy]-3-fluorophenyl] 3-fluoro-4-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzoate?
[4-[(E)-but-2-enoxy]-3-fluorophenyl] 3-fluoro-4-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzoate has a molecular weight of 480.60 g/mol, XLogP of 8.02, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-but-2-enoxy]-3-fluorophenyl] 3-fluoro-4-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzoate is sourced from PubChem (CID 139870457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).