(4-chloro-3,5-difluorophenyl) 4-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate

C30H43ClF2O2 — CID 139866462

About (4-chloro-3,5-difluorophenyl) 4-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate

(4-chloro-3,5-difluorophenyl) 4-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate (PubChem CID 139866462) has the molecular formula C30H43ClF2O2 and a molecular weight of 509.12 g/mol. Its IUPAC name is (4-chloro-3,5-difluorophenyl) 4-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: (4-chloro-3,5-difluorophenyl) 4-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate
• PubChem CID: 139866462
• Molecular Formula: C30H43ClF2O2
• Molecular Weight: 509.12 g/mol
• Exact Mass: 508.29
• IUPAC Name: (4-chloro-3,5-difluorophenyl) 4-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate
• SMILES: CCCCCCCC1CCC2CC(C3CCC(C(=O)Oc4cc(F)c(Cl)c(F)c4)CC3)CCC2C1
• InChI: InChI=1S/C30H43ClF2O2/c1-2-3-4-5-6-7-20-8-9-25-17-24(15-14-23(25)16-20)21-10-12-22(13-11-21)30(34)35-26-18-27(32)29(31)28(33)19-26/h18-25H,2-17H2,1H3
• InChIKey: MONCXQZXQMDHMO-UHFFFAOYSA-N
• XLogP: 9.52
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.12
LogP ≤ 5	9.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-chloro-3,5-difluorophenyl) 4-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate?

The IUPAC name of (4-chloro-3,5-difluorophenyl) 4-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate (CID 139866462) is (4-chloro-3,5-difluorophenyl) 4-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate.

What is the SMILES notation for (4-chloro-3,5-difluorophenyl) 4-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate?

The canonical SMILES for (4-chloro-3,5-difluorophenyl) 4-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate is CCCCCCCC1CCC2CC(C3CCC(C(=O)Oc4cc(F)c(Cl)c(F)c4)CC3)CCC2C1.

What is the InChIKey of (4-chloro-3,5-difluorophenyl) 4-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate?

The InChIKey is MONCXQZXQMDHMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43ClF2O2/c1-2-3-4-5-6-7-20-8-9-25-17-24(15-14-23(25)16-20)21-10-12-22(13-11-21)30(34)35-26-18-27(32)29(31)28(33)19-26/h18-25H,2-17H2,1H3.

What are the key properties of (4-chloro-3,5-difluorophenyl) 4-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate?

(4-chloro-3,5-difluorophenyl) 4-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate has a molecular weight of 509.12 g/mol, XLogP of 9.52, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (4-chloro-3,5-difluorophenyl) 4-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate is sourced from PubChem (CID 139866462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).