2-(3-chloro-4-propoxyphenyl)-1-(1,9-dioxaspiro[5.5]undecan-4-yl)imidazole

C21H27ClN2O3 — CID 154820410

IUPAC2-(3-chloro-4-propoxyphenyl)-1-(1,9-dioxaspiro[5.5]undecan-4-yl)imidazole
SMILESCCCOc1ccc(-c2nccn2C2CCOC3(CCOCC3)C2)cc1Cl
InChIInChI=1S/C21H27ClN2O3/c1-2-10-26-19-4-3-16(14-18(19)22)20-23-8-9-24(20)17-5-11-27-21(15-17)6-12-25-13-7-21/h3-4,8-9,14,17H,2,5-7,10-13,15H2,1H3
InChIKeyISCSUFMZFNYUHC-UHFFFAOYSA-N
MW390.91 g/mol
LogP4.89
Rot. Bonds5

About 2-(3-chloro-4-propoxyphenyl)-1-(1,9-dioxaspiro[5.5]undecan-4-yl)imidazole

2-(3-chloro-4-propoxyphenyl)-1-(1,9-dioxaspiro[5.5]undecan-4-yl)imidazole (PubChem CID 154820410) has the molecular formula C21H27ClN2O3 and a molecular weight of 390.91 g/mol. Its IUPAC name is 2-(3-chloro-4-propoxyphenyl)-1-(1,9-dioxaspiro[5.5]undecan-4-yl)imidazole.

Molecular Properties

Compound Name2-(3-chloro-4-propoxyphenyl)-1-(1,9-dioxaspiro[5.5]undecan-4-yl)imidazole
PubChem CID154820410
Molecular FormulaC21H27ClN2O3
Molecular Weight390.91 g/mol
Exact Mass390.17
IUPAC Name2-(3-chloro-4-propoxyphenyl)-1-(1,9-dioxaspiro[5.5]undecan-4-yl)imidazole
SMILESCCCOc1ccc(-c2nccn2C2CCOC3(CCOCC3)C2)cc1Cl
InChIInChI=1S/C21H27ClN2O3/c1-2-10-26-19-4-3-16(14-18(19)22)20-23-8-9-24(20)17-5-11-27-21(15-17)6-12-25-13-7-21/h3-4,8-9,14,17H,2,5-7,10-13,15H2,1H3
InChIKeyISCSUFMZFNYUHC-UHFFFAOYSA-N
XLogP4.89
TPSA45.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.91
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-[1-(1,9-dioxaspiro[5.5]undecan-4-yl)imidazol-2-yl]phenyl]-N,N-dimethylmethanamine
CID 154821862
5-[1-(1,9-dioxaspiro[5.5]undecan-4-yl)imidazol-2-yl]-2-(2-methylphenyl)pyrimidine
CID 154818731
2-[1-(1,9-dioxaspiro[5.5]undecan-4-yl)imidazol-2-yl]-1,4,5-trimethylimidazole
CID 154823510
4-[1-(1,9-dioxaspiro[5.5]undecan-4-yl)imidazol-2-yl]-1-phenyltriazole
CID 154821785
N-ethyl-N-[[2-methoxy-5-[1-(oxan-4-yl)imidazol-2-yl]phenyl]methyl]ethanamine;formic acid
CID 163335096
6-chloro-3-(1,9-dioxaspiro[5.5]undecan-4-yl)pyrimidin-4-one
CID 114582130
1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)-2-propylimidazole
CID 79920205
2-[2-methoxy-4-[1-(oxan-4-yl)imidazol-2-yl]phenoxy]-1-morpholin-4-ylethanone
CID 154823819
2-(3-bromo-4-propoxyphenyl)-1-methylimidazole
CID 110538855
[(3-chloro-4-pyridinyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methyl]hydrazine
CID 105323264
2-[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-1-(oxan-4-yl)imidazole
CID 154566107
2-[1-(1,9-dioxaspiro[5.5]undecan-4-yl)azetidin-3-yl]pyridine
CID 70717623

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-propoxyphenyl)-1-(1,9-dioxaspiro[5.5]undecan-4-yl)imidazole?
The IUPAC name of 2-(3-chloro-4-propoxyphenyl)-1-(1,9-dioxaspiro[5.5]undecan-4-yl)imidazole (CID 154820410) is 2-(3-chloro-4-propoxyphenyl)-1-(1,9-dioxaspiro[5.5]undecan-4-yl)imidazole.
What is the SMILES notation for 2-(3-chloro-4-propoxyphenyl)-1-(1,9-dioxaspiro[5.5]undecan-4-yl)imidazole?
The canonical SMILES for 2-(3-chloro-4-propoxyphenyl)-1-(1,9-dioxaspiro[5.5]undecan-4-yl)imidazole is CCCOc1ccc(-c2nccn2C2CCOC3(CCOCC3)C2)cc1Cl.
What is the InChIKey of 2-(3-chloro-4-propoxyphenyl)-1-(1,9-dioxaspiro[5.5]undecan-4-yl)imidazole?
The InChIKey is ISCSUFMZFNYUHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN2O3/c1-2-10-26-19-4-3-16(14-18(19)22)20-23-8-9-24(20)17-5-11-27-21(15-17)6-12-25-13-7-21/h3-4,8-9,14,17H,2,5-7,10-13,15H2,1H3.
What are the key properties of 2-(3-chloro-4-propoxyphenyl)-1-(1,9-dioxaspiro[5.5]undecan-4-yl)imidazole?
2-(3-chloro-4-propoxyphenyl)-1-(1,9-dioxaspiro[5.5]undecan-4-yl)imidazole has a molecular weight of 390.91 g/mol, XLogP of 4.89, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-propoxyphenyl)-1-(1,9-dioxaspiro[5.5]undecan-4-yl)imidazole is sourced from PubChem (CID 154820410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).