methyl 2-[4-(1-adamantyl)-5-chloro-2-fluoro-3-methoxybenzoyl]cyclopentane-1-carboxylate

C25H30ClFO4 — CID 146443318

IUPACmethyl 2-[4-(1-adamantyl)-5-chloro-2-fluoro-3-methoxybenzoyl]cyclopentane-1-carboxylate
SMILESCOC(=O)C1CCCC1C(=O)c1cc(Cl)c(C23CC4CC(CC(C4)C2)C3)c(OC)c1F
InChIInChI=1S/C25H30ClFO4/c1-30-23-20(25-10-13-6-14(11-25)8-15(7-13)12-25)19(26)9-18(21(23)27)22(28)16-4-3-5-17(16)24(29)31-2/h9,13-17H,3-8,10-12H2,1-2H3
InChIKeySEERHXLJFQXQHV-UHFFFAOYSA-N
MW448.96 g/mol
LogP5.73
Rot. Bonds5

About methyl 2-[4-(1-adamantyl)-5-chloro-2-fluoro-3-methoxybenzoyl]cyclopentane-1-carboxylate

methyl 2-[4-(1-adamantyl)-5-chloro-2-fluoro-3-methoxybenzoyl]cyclopentane-1-carboxylate (PubChem CID 146443318) has the molecular formula C25H30ClFO4 and a molecular weight of 448.96 g/mol. Its IUPAC name is methyl 2-[4-(1-adamantyl)-5-chloro-2-fluoro-3-methoxybenzoyl]cyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-(1-adamantyl)-5-chloro-2-fluoro-3-methoxybenzoyl]cyclopentane-1-carboxylate
PubChem CID146443318
Molecular FormulaC25H30ClFO4
Molecular Weight448.96 g/mol
Exact Mass448.18
IUPAC Namemethyl 2-[4-(1-adamantyl)-5-chloro-2-fluoro-3-methoxybenzoyl]cyclopentane-1-carboxylate
SMILESCOC(=O)C1CCCC1C(=O)c1cc(Cl)c(C23CC4CC(CC(C4)C2)C3)c(OC)c1F
InChIInChI=1S/C25H30ClFO4/c1-30-23-20(25-10-13-6-14(11-25)8-15(7-13)12-25)19(26)9-18(21(23)27)22(28)16-4-3-5-17(16)24(29)31-2/h9,13-17H,3-8,10-12H2,1-2H3
InChIKeySEERHXLJFQXQHV-UHFFFAOYSA-N
XLogP5.73
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.96
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(1-adamantyl)-5-chloro-2-fluoro-3-methoxybenzoyl]cyclopentane-1-carboxylate?
The IUPAC name of methyl 2-[4-(1-adamantyl)-5-chloro-2-fluoro-3-methoxybenzoyl]cyclopentane-1-carboxylate (CID 146443318) is methyl 2-[4-(1-adamantyl)-5-chloro-2-fluoro-3-methoxybenzoyl]cyclopentane-1-carboxylate.
What is the SMILES notation for methyl 2-[4-(1-adamantyl)-5-chloro-2-fluoro-3-methoxybenzoyl]cyclopentane-1-carboxylate?
The canonical SMILES for methyl 2-[4-(1-adamantyl)-5-chloro-2-fluoro-3-methoxybenzoyl]cyclopentane-1-carboxylate is COC(=O)C1CCCC1C(=O)c1cc(Cl)c(C23CC4CC(CC(C4)C2)C3)c(OC)c1F.
What is the InChIKey of methyl 2-[4-(1-adamantyl)-5-chloro-2-fluoro-3-methoxybenzoyl]cyclopentane-1-carboxylate?
The InChIKey is SEERHXLJFQXQHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClFO4/c1-30-23-20(25-10-13-6-14(11-25)8-15(7-13)12-25)19(26)9-18(21(23)27)22(28)16-4-3-5-17(16)24(29)31-2/h9,13-17H,3-8,10-12H2,1-2H3.
What are the key properties of methyl 2-[4-(1-adamantyl)-5-chloro-2-fluoro-3-methoxybenzoyl]cyclopentane-1-carboxylate?
methyl 2-[4-(1-adamantyl)-5-chloro-2-fluoro-3-methoxybenzoyl]cyclopentane-1-carboxylate has a molecular weight of 448.96 g/mol, XLogP of 5.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(1-adamantyl)-5-chloro-2-fluoro-3-methoxybenzoyl]cyclopentane-1-carboxylate is sourced from PubChem (CID 146443318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).