2-[4-(4-butyl-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)-2-chloro-6-methoxyphenyl]-3-methoxycyclopent-2-en-1-one

C22H30BClO5 — CID 123566715

IUPAC2-[4-(4-butyl-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)-2-chloro-6-methoxyphenyl]-3-methoxycyclopent-2-en-1-one
SMILESCCCCC1(C)OB(c2cc(Cl)c(C3=C(OC)CCC3=O)c(OC)c2)OC1(C)C
InChIInChI=1S/C22H30BClO5/c1-7-8-11-22(4)21(2,3)28-23(29-22)14-12-15(24)19(18(13-14)27-6)20-16(25)9-10-17(20)26-5/h12-13H,7-11H2,1-6H3
InChIKeyRDIROOMDLYIVHI-UHFFFAOYSA-N
MW420.74 g/mol
LogP4.54
Rot. Bonds7

About 2-[4-(4-butyl-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)-2-chloro-6-methoxyphenyl]-3-methoxycyclopent-2-en-1-one

2-[4-(4-butyl-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)-2-chloro-6-methoxyphenyl]-3-methoxycyclopent-2-en-1-one (PubChem CID 123566715) has the molecular formula C22H30BClO5 and a molecular weight of 420.74 g/mol. Its IUPAC name is 2-[4-(4-butyl-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)-2-chloro-6-methoxyphenyl]-3-methoxycyclopent-2-en-1-one.

Molecular Properties

Compound Name2-[4-(4-butyl-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)-2-chloro-6-methoxyphenyl]-3-methoxycyclopent-2-en-1-one
PubChem CID123566715
Molecular FormulaC22H30BClO5
Molecular Weight420.74 g/mol
Exact Mass420.19
IUPAC Name2-[4-(4-butyl-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)-2-chloro-6-methoxyphenyl]-3-methoxycyclopent-2-en-1-one
SMILESCCCCC1(C)OB(c2cc(Cl)c(C3=C(OC)CCC3=O)c(OC)c2)OC1(C)C
InChIInChI=1S/C22H30BClO5/c1-7-8-11-22(4)21(2,3)28-23(29-22)14-12-15(24)19(18(13-14)27-6)20-16(25)9-10-17(20)26-5/h12-13H,7-11H2,1-6H3
InChIKeyRDIROOMDLYIVHI-UHFFFAOYSA-N
XLogP4.54
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.74
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-butyl-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)-2-chloro-6-methoxyphenyl]-3-methoxycyclopent-2-en-1-one?
The IUPAC name of 2-[4-(4-butyl-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)-2-chloro-6-methoxyphenyl]-3-methoxycyclopent-2-en-1-one (CID 123566715) is 2-[4-(4-butyl-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)-2-chloro-6-methoxyphenyl]-3-methoxycyclopent-2-en-1-one.
What is the SMILES notation for 2-[4-(4-butyl-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)-2-chloro-6-methoxyphenyl]-3-methoxycyclopent-2-en-1-one?
The canonical SMILES for 2-[4-(4-butyl-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)-2-chloro-6-methoxyphenyl]-3-methoxycyclopent-2-en-1-one is CCCCC1(C)OB(c2cc(Cl)c(C3=C(OC)CCC3=O)c(OC)c2)OC1(C)C.
What is the InChIKey of 2-[4-(4-butyl-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)-2-chloro-6-methoxyphenyl]-3-methoxycyclopent-2-en-1-one?
The InChIKey is RDIROOMDLYIVHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30BClO5/c1-7-8-11-22(4)21(2,3)28-23(29-22)14-12-15(24)19(18(13-14)27-6)20-16(25)9-10-17(20)26-5/h12-13H,7-11H2,1-6H3.
What are the key properties of 2-[4-(4-butyl-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)-2-chloro-6-methoxyphenyl]-3-methoxycyclopent-2-en-1-one?
2-[4-(4-butyl-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)-2-chloro-6-methoxyphenyl]-3-methoxycyclopent-2-en-1-one has a molecular weight of 420.74 g/mol, XLogP of 4.54, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-butyl-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)-2-chloro-6-methoxyphenyl]-3-methoxycyclopent-2-en-1-one is sourced from PubChem (CID 123566715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).