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

C32H38F2O2 — CID 139867931

IUPAC(4-but-3-enyl-2-fluorophenyl) 3-fluoro-4-[6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzoate
SMILESC=CCCc1ccc(OC(=O)c2ccc(C3CCC4CC(CC/C=C/C)CCC4C3)c(F)c2)c(F)c1
InChIInChI=1S/C32H38F2O2/c1-3-5-7-9-22-10-12-25-20-26(14-13-24(25)18-22)28-16-15-27(21-29(28)33)32(35)36-31-17-11-23(8-6-4-2)19-30(31)34/h3-5,11,15-17,19,21-22,24-26H,2,6-10,12-14,18,20H2,1H3/b5-3+
InChIKeyJFMISYZDDTUDOS-HWKANZROSA-N
MW492.65 g/mol
LogP8.96
Rot. Bonds9

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

(4-but-3-enyl-2-fluorophenyl) 3-fluoro-4-[6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzoate (PubChem CID 139867931) has the molecular formula C32H38F2O2 and a molecular weight of 492.65 g/mol. Its IUPAC name is (4-but-3-enyl-2-fluorophenyl) 3-fluoro-4-[6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzoate.

Molecular Properties

Compound Name(4-but-3-enyl-2-fluorophenyl) 3-fluoro-4-[6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzoate
PubChem CID139867931
Molecular FormulaC32H38F2O2
Molecular Weight492.65 g/mol
Exact Mass492.28
IUPAC Name(4-but-3-enyl-2-fluorophenyl) 3-fluoro-4-[6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzoate
SMILESC=CCCc1ccc(OC(=O)c2ccc(C3CCC4CC(CC/C=C/C)CCC4C3)c(F)c2)c(F)c1
InChIInChI=1S/C32H38F2O2/c1-3-5-7-9-22-10-12-25-20-26(14-13-24(25)18-22)28-16-15-27(21-29(28)33)32(35)36-31-17-11-23(8-6-4-2)19-30(31)34/h3-5,11,15-17,19,21-22,24-26H,2,6-10,12-14,18,20H2,1H3/b5-3+
InChIKeyJFMISYZDDTUDOS-HWKANZROSA-N
XLogP8.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.65
LogP ≤ 58.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-(difluoromethoxy)phenyl] 3-fluoro-4-[6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzoate
CID 139870221
2-[4-[2-(4-but-3-enylphenyl)ethynyl]-2-fluorophenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139866766
(4-cyano-3-fluorophenyl) 3-fluoro-4-[6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzoate
CID 139869452
(4-prop-2-enoxyphenyl) 4-(6-but-3-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-fluorobenzoate
CID 139868909
2-[4-[2-(4-but-3-enyl-2-fluorophenyl)ethynyl]-2,3-difluorophenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139867894
(4-but-3-enyl-2-fluorophenyl) 4-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate
CID 139867790
(3,4,5-trifluorophenyl) 4-[6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzoate
CID 139867469
2-but-3-enyl-6-[4-[2-fluoro-4-[(E)-pent-3-enyl]phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139867864
2-[2-fluoro-4-(4-methoxyphenyl)phenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139867684
(4-ethylphenyl) 4-[(4aS,6S,8aR)-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3-fluorobenzoate
CID 20808099
2-[4-(2-fluoro-4-prop-2-enoxyphenyl)cyclohexyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139870658
(2,3-difluoro-4-methylphenyl) 4-(6-but-3-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate
CID 139866590

Frequently Asked Questions

What is the IUPAC name of (4-but-3-enyl-2-fluorophenyl) 3-fluoro-4-[6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzoate?
The IUPAC name of (4-but-3-enyl-2-fluorophenyl) 3-fluoro-4-[6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzoate (CID 139867931) is (4-but-3-enyl-2-fluorophenyl) 3-fluoro-4-[6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzoate.
What is the SMILES notation for (4-but-3-enyl-2-fluorophenyl) 3-fluoro-4-[6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzoate?
The canonical SMILES for (4-but-3-enyl-2-fluorophenyl) 3-fluoro-4-[6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzoate is C=CCCc1ccc(OC(=O)c2ccc(C3CCC4CC(CC/C=C/C)CCC4C3)c(F)c2)c(F)c1.
What is the InChIKey of (4-but-3-enyl-2-fluorophenyl) 3-fluoro-4-[6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzoate?
The InChIKey is JFMISYZDDTUDOS-HWKANZROSA-N. The full InChI is InChI=1S/C32H38F2O2/c1-3-5-7-9-22-10-12-25-20-26(14-13-24(25)18-22)28-16-15-27(21-29(28)33)32(35)36-31-17-11-23(8-6-4-2)19-30(31)34/h3-5,11,15-17,19,21-22,24-26H,2,6-10,12-14,18,20H2,1H3/b5-3+.
What are the key properties of (4-but-3-enyl-2-fluorophenyl) 3-fluoro-4-[6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzoate?
(4-but-3-enyl-2-fluorophenyl) 3-fluoro-4-[6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzoate has a molecular weight of 492.65 g/mol, XLogP of 8.96, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-but-3-enyl-2-fluorophenyl) 3-fluoro-4-[6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzoate is sourced from PubChem (CID 139867931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).