methyl 2-[4-[4-(1,3-dioxolan-2-yl)butoxy]phenyl]-2-hydroxy-2-phenylacetate

C22H26O6 — CID 122455577

IUPACmethyl 2-[4-[4-(1,3-dioxolan-2-yl)butoxy]phenyl]-2-hydroxy-2-phenylacetate
SMILESCOC(=O)C(O)(c1ccccc1)c1ccc(OCCCCC2OCCO2)cc1
InChIInChI=1S/C22H26O6/c1-25-21(23)22(24,17-7-3-2-4-8-17)18-10-12-19(13-11-18)26-14-6-5-9-20-27-15-16-28-20/h2-4,7-8,10-13,20,24H,5-6,9,14-16H2,1H3
InChIKeyMWOVRVYNVGNAJH-UHFFFAOYSA-N
MW386.44 g/mol
LogP3.02
Rot. Bonds9

About methyl 2-[4-[4-(1,3-dioxolan-2-yl)butoxy]phenyl]-2-hydroxy-2-phenylacetate

methyl 2-[4-[4-(1,3-dioxolan-2-yl)butoxy]phenyl]-2-hydroxy-2-phenylacetate (PubChem CID 122455577) has the molecular formula C22H26O6 and a molecular weight of 386.44 g/mol. Its IUPAC name is methyl 2-[4-[4-(1,3-dioxolan-2-yl)butoxy]phenyl]-2-hydroxy-2-phenylacetate.

Molecular Properties

Compound Namemethyl 2-[4-[4-(1,3-dioxolan-2-yl)butoxy]phenyl]-2-hydroxy-2-phenylacetate
PubChem CID122455577
Molecular FormulaC22H26O6
Molecular Weight386.44 g/mol
Exact Mass386.17
IUPAC Namemethyl 2-[4-[4-(1,3-dioxolan-2-yl)butoxy]phenyl]-2-hydroxy-2-phenylacetate
SMILESCOC(=O)C(O)(c1ccccc1)c1ccc(OCCCCC2OCCO2)cc1
InChIInChI=1S/C22H26O6/c1-25-21(23)22(24,17-7-3-2-4-8-17)18-10-12-19(13-11-18)26-14-6-5-9-20-27-15-16-28-20/h2-4,7-8,10-13,20,24H,5-6,9,14-16H2,1H3
InChIKeyMWOVRVYNVGNAJH-UHFFFAOYSA-N
XLogP3.02
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.44
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-hydroxy-2-phenyl-2-(4-phenylmethoxyphenyl)acetate
CID 563862
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-[3-[[4-[4-(1,3-dioxolan-2-yl)butoxy]benzoyl]amino]phenyl]-2-hydroxy-2-phenylacetate
CID 122461649
(2S)-2-[3-[4-(1,3-dioxol-2-yl)butoxy]phenyl]-2-hydroxy-2-phenylacetic acid
CID 141491729
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-[3-[4-(1,3-dioxol-2-yl)butoxy]phenyl]-2-hydroxy-2-(4-methoxyphenyl)acetate
CID 141491721
2-[4-[4-(9H-fluoren-9-yl)butoxy]phenyl]-2-methoxypropanoic acid
CID 57110018
methyl 2,2-dimethyl-5-(4-phenylphenoxy)pentanoate
CID 141200421
methyl 2-hydroxy-2,2-bis(4-methylphenyl)acetate
CID 22574226
2-methylidene-5-[4-(2-phenylpropan-2-yl)phenoxy]pentanoic acid
CID 66823070
[1-[3-(4-methoxyphenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide
CID 161284963
N,N-dimethyl-4-[4-(2-phenylpropan-2-yl)phenoxy]butan-1-amine;oxalic acid
CID 2934373
methyl 2-cyclopropyl-2-hydroxy-2-phenylacetate
CID 23323992
methyl 2-cyclopropyl-2-phenylpropanoate
CID 131845988

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[4-(1,3-dioxolan-2-yl)butoxy]phenyl]-2-hydroxy-2-phenylacetate?
The IUPAC name of methyl 2-[4-[4-(1,3-dioxolan-2-yl)butoxy]phenyl]-2-hydroxy-2-phenylacetate (CID 122455577) is methyl 2-[4-[4-(1,3-dioxolan-2-yl)butoxy]phenyl]-2-hydroxy-2-phenylacetate.
What is the SMILES notation for methyl 2-[4-[4-(1,3-dioxolan-2-yl)butoxy]phenyl]-2-hydroxy-2-phenylacetate?
The canonical SMILES for methyl 2-[4-[4-(1,3-dioxolan-2-yl)butoxy]phenyl]-2-hydroxy-2-phenylacetate is COC(=O)C(O)(c1ccccc1)c1ccc(OCCCCC2OCCO2)cc1.
What is the InChIKey of methyl 2-[4-[4-(1,3-dioxolan-2-yl)butoxy]phenyl]-2-hydroxy-2-phenylacetate?
The InChIKey is MWOVRVYNVGNAJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O6/c1-25-21(23)22(24,17-7-3-2-4-8-17)18-10-12-19(13-11-18)26-14-6-5-9-20-27-15-16-28-20/h2-4,7-8,10-13,20,24H,5-6,9,14-16H2,1H3.
What are the key properties of methyl 2-[4-[4-(1,3-dioxolan-2-yl)butoxy]phenyl]-2-hydroxy-2-phenylacetate?
methyl 2-[4-[4-(1,3-dioxolan-2-yl)butoxy]phenyl]-2-hydroxy-2-phenylacetate has a molecular weight of 386.44 g/mol, XLogP of 3.02, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[4-(1,3-dioxolan-2-yl)butoxy]phenyl]-2-hydroxy-2-phenylacetate is sourced from PubChem (CID 122455577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).