(2,3-difluoro-4-methylphenyl) 6-[4-[(E)-prop-1-enyl]cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate

C27H36F2O2 — CID 139867462

IUPAC(2,3-difluoro-4-methylphenyl) 6-[4-[(E)-prop-1-enyl]cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
SMILESC/C=C/C1CCC(C2CCC3C(CCCC3C(=O)Oc3ccc(C)c(F)c3F)C2)CC1
InChIInChI=1S/C27H36F2O2/c1-3-5-18-9-11-19(12-10-18)20-13-14-22-21(16-20)6-4-7-23(22)27(30)31-24-15-8-17(2)25(28)26(24)29/h3,5,8,15,18-23H,4,6-7,9-14,16H2,1-2H3/b5-3+
InChIKeySLLLMWRFRDNRHM-HWKANZROSA-N
MW430.58 g/mol
LogP7.39
Rot. Bonds4

About (2,3-difluoro-4-methylphenyl) 6-[4-[(E)-prop-1-enyl]cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate

(2,3-difluoro-4-methylphenyl) 6-[4-[(E)-prop-1-enyl]cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate (PubChem CID 139867462) has the molecular formula C27H36F2O2 and a molecular weight of 430.58 g/mol. Its IUPAC name is (2,3-difluoro-4-methylphenyl) 6-[4-[(E)-prop-1-enyl]cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate.

Molecular Properties

Compound Name(2,3-difluoro-4-methylphenyl) 6-[4-[(E)-prop-1-enyl]cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
PubChem CID139867462
Molecular FormulaC27H36F2O2
Molecular Weight430.58 g/mol
Exact Mass430.27
IUPAC Name(2,3-difluoro-4-methylphenyl) 6-[4-[(E)-prop-1-enyl]cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
SMILESC/C=C/C1CCC(C2CCC3C(CCCC3C(=O)Oc3ccc(C)c(F)c3F)C2)CC1
InChIInChI=1S/C27H36F2O2/c1-3-5-18-9-11-19(12-10-18)20-13-14-22-21(16-20)6-4-7-23(22)27(30)31-24-15-8-17(2)25(28)26(24)29/h3,5,8,15,18-23H,4,6-7,9-14,16H2,1-2H3/b5-3+
InChIKeySLLLMWRFRDNRHM-HWKANZROSA-N
XLogP7.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.58
LogP ≤ 57.39
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'}

Analyze (2,3-difluoro-4-methylphenyl) 6-[4-[(E)-prop-1-enyl]cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,3-difluoro-4-methylphenyl) 6-[4-[(E)-prop-1-enyl]cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate?
The IUPAC name of (2,3-difluoro-4-methylphenyl) 6-[4-[(E)-prop-1-enyl]cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate (CID 139867462) is (2,3-difluoro-4-methylphenyl) 6-[4-[(E)-prop-1-enyl]cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate.
What is the SMILES notation for (2,3-difluoro-4-methylphenyl) 6-[4-[(E)-prop-1-enyl]cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate?
The canonical SMILES for (2,3-difluoro-4-methylphenyl) 6-[4-[(E)-prop-1-enyl]cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate is C/C=C/C1CCC(C2CCC3C(CCCC3C(=O)Oc3ccc(C)c(F)c3F)C2)CC1.
What is the InChIKey of (2,3-difluoro-4-methylphenyl) 6-[4-[(E)-prop-1-enyl]cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate?
The InChIKey is SLLLMWRFRDNRHM-HWKANZROSA-N. The full InChI is InChI=1S/C27H36F2O2/c1-3-5-18-9-11-19(12-10-18)20-13-14-22-21(16-20)6-4-7-23(22)27(30)31-24-15-8-17(2)25(28)26(24)29/h3,5,8,15,18-23H,4,6-7,9-14,16H2,1-2H3/b5-3+.
What are the key properties of (2,3-difluoro-4-methylphenyl) 6-[4-[(E)-prop-1-enyl]cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate?
(2,3-difluoro-4-methylphenyl) 6-[4-[(E)-prop-1-enyl]cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate has a molecular weight of 430.58 g/mol, XLogP of 7.39, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-difluoro-4-methylphenyl) 6-[4-[(E)-prop-1-enyl]cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate is sourced from PubChem (CID 139867462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).