methyl 4-[3-(1-adamantyl)propyl]-3-chlorobenzoate

C21H27ClO2 — CID 148952862

IUPACmethyl 4-[3-(1-adamantyl)propyl]-3-chlorobenzoate
SMILESCOC(=O)c1ccc(CCCC23CC4CC(CC(C4)C2)C3)c(Cl)c1
InChIInChI=1S/C21H27ClO2/c1-24-20(23)18-5-4-17(19(22)10-18)3-2-6-21-11-14-7-15(12-21)9-16(8-14)13-21/h4-5,10,14-16H,2-3,6-9,11-13H2,1H3
InChIKeyPQHBXYMWTSTELU-UHFFFAOYSA-N
MW346.90 g/mol
LogP5.67
Rot. Bonds5

About methyl 4-[3-(1-adamantyl)propyl]-3-chlorobenzoate

methyl 4-[3-(1-adamantyl)propyl]-3-chlorobenzoate (PubChem CID 148952862) has the molecular formula C21H27ClO2 and a molecular weight of 346.90 g/mol. Its IUPAC name is methyl 4-[3-(1-adamantyl)propyl]-3-chlorobenzoate.

Molecular Properties

Compound Namemethyl 4-[3-(1-adamantyl)propyl]-3-chlorobenzoate
PubChem CID148952862
Molecular FormulaC21H27ClO2
Molecular Weight346.90 g/mol
Exact Mass346.17
IUPAC Namemethyl 4-[3-(1-adamantyl)propyl]-3-chlorobenzoate
SMILESCOC(=O)c1ccc(CCCC23CC4CC(CC(C4)C2)C3)c(Cl)c1
InChIInChI=1S/C21H27ClO2/c1-24-20(23)18-5-4-17(19(22)10-18)3-2-6-21-11-14-7-15(12-21)9-16(8-14)13-21/h4-5,10,14-16H,2-3,6-9,11-13H2,1H3
InChIKeyPQHBXYMWTSTELU-UHFFFAOYSA-N
XLogP5.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.90
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 4-[(1-adamantylmethylamino)methyl]-3-bromobenzoate
CID 146371286
4-[3-(1-adamantyl)propyl]-N-methyl-3-(trifluoromethyl)benzamide
CID 159228203
methyl 4-[[1-adamantylmethyl(methyl)amino]methyl]-3-(18F)fluorobenzoate
CID 153453882
methyl 4-[[1-adamantylmethyl(methyl)amino]methyl]-3-fluorobenzoate
CID 135357616
4-(2-chloro-5-methoxycarbonylphenyl)butanoic acid
CID 167695064
methyl 4-[(1-adamantylamino)methyl]-3-fluorobenzoate
CID 134584699
methyl 3-chloro-4-(isocyanomethyl)benzoate
CID 156627276
methyl 3-chloro-4-(pyrrolidin-1-ylmethyl)benzoate
CID 21182738
methyl 4-[4-(1-adamantyl)-3-methylbutyl]benzoate
CID 158221564
methyl 4-(3-chloropropyl)-3-methylbenzoate
CID 134635129
methyl 3-chloro-4-(morpholin-4-ylmethyl)benzoate
CID 67335502
1-adamantylmethanamine;methyl 4-[(1-adamantylmethylamino)methyl]-3-fluorobenzoate;methyl 4-(bromomethyl)-3-fluorobenzoate
CID 160859198

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(1-adamantyl)propyl]-3-chlorobenzoate?
The IUPAC name of methyl 4-[3-(1-adamantyl)propyl]-3-chlorobenzoate (CID 148952862) is methyl 4-[3-(1-adamantyl)propyl]-3-chlorobenzoate.
What is the SMILES notation for methyl 4-[3-(1-adamantyl)propyl]-3-chlorobenzoate?
The canonical SMILES for methyl 4-[3-(1-adamantyl)propyl]-3-chlorobenzoate is COC(=O)c1ccc(CCCC23CC4CC(CC(C4)C2)C3)c(Cl)c1.
What is the InChIKey of methyl 4-[3-(1-adamantyl)propyl]-3-chlorobenzoate?
The InChIKey is PQHBXYMWTSTELU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClO2/c1-24-20(23)18-5-4-17(19(22)10-18)3-2-6-21-11-14-7-15(12-21)9-16(8-14)13-21/h4-5,10,14-16H,2-3,6-9,11-13H2,1H3.
What are the key properties of methyl 4-[3-(1-adamantyl)propyl]-3-chlorobenzoate?
methyl 4-[3-(1-adamantyl)propyl]-3-chlorobenzoate has a molecular weight of 346.90 g/mol, XLogP of 5.67, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(1-adamantyl)propyl]-3-chlorobenzoate is sourced from PubChem (CID 148952862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).