3-(4-chlorophenyl)-2-[1,4-dioxaspiro[4.5]decan-8-yl-(2-ethylbenzoyl)amino]propanoic acid

C26H30ClNO5 — CID 44581483

IUPAC3-(4-chlorophenyl)-2-[1,4-dioxaspiro[4.5]decan-8-yl-(2-ethylbenzoyl)amino]propanoic acid
SMILESCCc1ccccc1C(=O)N(C1CCC2(CC1)OCCO2)C(Cc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C26H30ClNO5/c1-2-19-5-3-4-6-22(19)24(29)28(21-11-13-26(14-12-21)32-15-16-33-26)23(25(30)31)17-18-7-9-20(27)10-8-18/h3-10,21,23H,2,11-17H2,1H3,(H,30,31)
InChIKeyUFMKJQSKQYPPGV-UHFFFAOYSA-N
MW471.98 g/mol
LogP4.73
Rot. Bonds7

About 3-(4-chlorophenyl)-2-[1,4-dioxaspiro[4.5]decan-8-yl-(2-ethylbenzoyl)amino]propanoic acid

3-(4-chlorophenyl)-2-[1,4-dioxaspiro[4.5]decan-8-yl-(2-ethylbenzoyl)amino]propanoic acid (PubChem CID 44581483) has the molecular formula C26H30ClNO5 and a molecular weight of 471.98 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-2-[1,4-dioxaspiro[4.5]decan-8-yl-(2-ethylbenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name3-(4-chlorophenyl)-2-[1,4-dioxaspiro[4.5]decan-8-yl-(2-ethylbenzoyl)amino]propanoic acid
PubChem CID44581483
Molecular FormulaC26H30ClNO5
Molecular Weight471.98 g/mol
Exact Mass471.18
IUPAC Name3-(4-chlorophenyl)-2-[1,4-dioxaspiro[4.5]decan-8-yl-(2-ethylbenzoyl)amino]propanoic acid
SMILESCCc1ccccc1C(=O)N(C1CCC2(CC1)OCCO2)C(Cc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C26H30ClNO5/c1-2-19-5-3-4-6-22(19)24(29)28(21-11-13-26(14-12-21)32-15-16-33-26)23(25(30)31)17-18-7-9-20(27)10-8-18/h3-10,21,23H,2,11-17H2,1H3,(H,30,31)
InChIKeyUFMKJQSKQYPPGV-UHFFFAOYSA-N
XLogP4.73
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.98
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-2-[1,4-dioxaspiro[4.5]decan-8-yl-(2-ethylbenzoyl)amino]propanoic acid?
The IUPAC name of 3-(4-chlorophenyl)-2-[1,4-dioxaspiro[4.5]decan-8-yl-(2-ethylbenzoyl)amino]propanoic acid (CID 44581483) is 3-(4-chlorophenyl)-2-[1,4-dioxaspiro[4.5]decan-8-yl-(2-ethylbenzoyl)amino]propanoic acid.
What is the SMILES notation for 3-(4-chlorophenyl)-2-[1,4-dioxaspiro[4.5]decan-8-yl-(2-ethylbenzoyl)amino]propanoic acid?
The canonical SMILES for 3-(4-chlorophenyl)-2-[1,4-dioxaspiro[4.5]decan-8-yl-(2-ethylbenzoyl)amino]propanoic acid is CCc1ccccc1C(=O)N(C1CCC2(CC1)OCCO2)C(Cc1ccc(Cl)cc1)C(=O)O.
What is the InChIKey of 3-(4-chlorophenyl)-2-[1,4-dioxaspiro[4.5]decan-8-yl-(2-ethylbenzoyl)amino]propanoic acid?
The InChIKey is UFMKJQSKQYPPGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClNO5/c1-2-19-5-3-4-6-22(19)24(29)28(21-11-13-26(14-12-21)32-15-16-33-26)23(25(30)31)17-18-7-9-20(27)10-8-18/h3-10,21,23H,2,11-17H2,1H3,(H,30,31).
What are the key properties of 3-(4-chlorophenyl)-2-[1,4-dioxaspiro[4.5]decan-8-yl-(2-ethylbenzoyl)amino]propanoic acid?
3-(4-chlorophenyl)-2-[1,4-dioxaspiro[4.5]decan-8-yl-(2-ethylbenzoyl)amino]propanoic acid has a molecular weight of 471.98 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-2-[1,4-dioxaspiro[4.5]decan-8-yl-(2-ethylbenzoyl)amino]propanoic acid is sourced from PubChem (CID 44581483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).