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

C27H29F3O3 — CID 139868668

IUPAC(3-fluoro-4-methoxyphenyl) 2,3-difluoro-4-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzoate
SMILESC/C=C/C1CCC2CC(c3ccc(C(=O)Oc4ccc(OC)c(F)c4)c(F)c3F)CCC2C1
InChIInChI=1S/C27H29F3O3/c1-3-4-16-5-6-18-14-19(8-7-17(18)13-16)21-10-11-22(26(30)25(21)29)27(31)33-20-9-12-24(32-2)23(28)15-20/h3-4,9-12,15-19H,5-8,13-14H2,1-2H3/b4-3+
InChIKeyJLAPPILYPCMSSZ-ONEGZZNKSA-N
MW458.52 g/mol
LogP7.21
Rot. Bonds5

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

(3-fluoro-4-methoxyphenyl) 2,3-difluoro-4-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzoate (PubChem CID 139868668) has the molecular formula C27H29F3O3 and a molecular weight of 458.52 g/mol. Its IUPAC name is (3-fluoro-4-methoxyphenyl) 2,3-difluoro-4-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzoate.

Molecular Properties

Compound Name(3-fluoro-4-methoxyphenyl) 2,3-difluoro-4-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzoate
PubChem CID139868668
Molecular FormulaC27H29F3O3
Molecular Weight458.52 g/mol
Exact Mass458.21
IUPAC Name(3-fluoro-4-methoxyphenyl) 2,3-difluoro-4-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzoate
SMILESC/C=C/C1CCC2CC(c3ccc(C(=O)Oc4ccc(OC)c(F)c4)c(F)c3F)CCC2C1
InChIInChI=1S/C27H29F3O3/c1-3-4-16-5-6-18-14-19(8-7-17(18)13-16)21-10-11-22(26(30)25(21)29)27(31)33-20-9-12-24(32-2)23(28)15-20/h3-4,9-12,15-19H,5-8,13-14H2,1-2H3/b4-3+
InChIKeyJLAPPILYPCMSSZ-ONEGZZNKSA-N
XLogP7.21
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.52
LogP ≤ 57.21
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'}

Analyze (3-fluoro-4-methoxyphenyl) 2,3-difluoro-4-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3-fluoro-4-methoxyphenyl) 2,3-difluoro-4-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzoate?
The IUPAC name of (3-fluoro-4-methoxyphenyl) 2,3-difluoro-4-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzoate (CID 139868668) is (3-fluoro-4-methoxyphenyl) 2,3-difluoro-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 (3-fluoro-4-methoxyphenyl) 2,3-difluoro-4-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzoate?
The canonical SMILES for (3-fluoro-4-methoxyphenyl) 2,3-difluoro-4-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzoate is C/C=C/C1CCC2CC(c3ccc(C(=O)Oc4ccc(OC)c(F)c4)c(F)c3F)CCC2C1.
What is the InChIKey of (3-fluoro-4-methoxyphenyl) 2,3-difluoro-4-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzoate?
The InChIKey is JLAPPILYPCMSSZ-ONEGZZNKSA-N. The full InChI is InChI=1S/C27H29F3O3/c1-3-4-16-5-6-18-14-19(8-7-17(18)13-16)21-10-11-22(26(30)25(21)29)27(31)33-20-9-12-24(32-2)23(28)15-20/h3-4,9-12,15-19H,5-8,13-14H2,1-2H3/b4-3+.
What are the key properties of (3-fluoro-4-methoxyphenyl) 2,3-difluoro-4-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzoate?
(3-fluoro-4-methoxyphenyl) 2,3-difluoro-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 458.52 g/mol, XLogP of 7.21, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-4-methoxyphenyl) 2,3-difluoro-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 139868668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).