methyl 3-methyl-3-(4-phenylmethoxyphenyl)-2-propan-2-yloxirane-2-carboxylate

C21H24O4 — CID 113247475

IUPACmethyl 3-methyl-3-(4-phenylmethoxyphenyl)-2-propan-2-yloxirane-2-carboxylate
SMILESCOC(=O)C1(C(C)C)OC1(C)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C21H24O4/c1-15(2)21(19(22)23-4)20(3,25-21)17-10-12-18(13-11-17)24-14-16-8-6-5-7-9-16/h5-13,15H,14H2,1-4H3
InChIKeyRKPAIVHSLNYEFC-UHFFFAOYSA-N
MW340.42 g/mol
LogP4.08
Rot. Bonds6

About methyl 3-methyl-3-(4-phenylmethoxyphenyl)-2-propan-2-yloxirane-2-carboxylate

methyl 3-methyl-3-(4-phenylmethoxyphenyl)-2-propan-2-yloxirane-2-carboxylate (PubChem CID 113247475) has the molecular formula C21H24O4 and a molecular weight of 340.42 g/mol. Its IUPAC name is methyl 3-methyl-3-(4-phenylmethoxyphenyl)-2-propan-2-yloxirane-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-methyl-3-(4-phenylmethoxyphenyl)-2-propan-2-yloxirane-2-carboxylate
PubChem CID113247475
Molecular FormulaC21H24O4
Molecular Weight340.42 g/mol
Exact Mass340.17
IUPAC Namemethyl 3-methyl-3-(4-phenylmethoxyphenyl)-2-propan-2-yloxirane-2-carboxylate
SMILESCOC(=O)C1(C(C)C)OC1(C)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C21H24O4/c1-15(2)21(19(22)23-4)20(3,25-21)17-10-12-18(13-11-17)24-14-16-8-6-5-7-9-16/h5-13,15H,14H2,1-4H3
InChIKeyRKPAIVHSLNYEFC-UHFFFAOYSA-N
XLogP4.08
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(4-phenylmethoxyphenoxy)propanoate
CID 13093988
methyl 3-phenyl-2,3-di(propan-2-yl)oxirane-2-carboxylate
CID 79299180
(2R)-2-(4-phenylmethoxyphenoxy)propanoic acid
CID 1490297
(2S)-2-(4-phenylmethoxyphenoxy)propanoic acid
CID 1490295
methyl 2-(4-phenylmethoxyphenyl)acetate
CID 2756645
1-[1-(4-phenylmethoxyphenyl)cyclopropyl]ethanone
CID 59016188
2-(4-phenylmethoxyanilino)propanoic acid
CID 22078170
1-methoxy-4-[(4-phenylmethoxyphenoxy)methyl]benzene
CID 12029541
1-(4-methoxyphenyl)-N-(4-phenylmethoxyphenyl)cyclopropane-1-carboxamide
CID 113198528
N-methoxy-1-(4-phenylmethoxyphenyl)ethanamine
CID 82707269
methyl 2-hydroxy-3-(4-phenylmethoxyphenyl)propanoate
CID 10493427
[(2R)-1-methoxy-1-oxopropan-2-yl] 4-phenylmethoxybenzoate
CID 14985162

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-3-(4-phenylmethoxyphenyl)-2-propan-2-yloxirane-2-carboxylate?
The IUPAC name of methyl 3-methyl-3-(4-phenylmethoxyphenyl)-2-propan-2-yloxirane-2-carboxylate (CID 113247475) is methyl 3-methyl-3-(4-phenylmethoxyphenyl)-2-propan-2-yloxirane-2-carboxylate.
What is the SMILES notation for methyl 3-methyl-3-(4-phenylmethoxyphenyl)-2-propan-2-yloxirane-2-carboxylate?
The canonical SMILES for methyl 3-methyl-3-(4-phenylmethoxyphenyl)-2-propan-2-yloxirane-2-carboxylate is COC(=O)C1(C(C)C)OC1(C)c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of methyl 3-methyl-3-(4-phenylmethoxyphenyl)-2-propan-2-yloxirane-2-carboxylate?
The InChIKey is RKPAIVHSLNYEFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O4/c1-15(2)21(19(22)23-4)20(3,25-21)17-10-12-18(13-11-17)24-14-16-8-6-5-7-9-16/h5-13,15H,14H2,1-4H3.
What are the key properties of methyl 3-methyl-3-(4-phenylmethoxyphenyl)-2-propan-2-yloxirane-2-carboxylate?
methyl 3-methyl-3-(4-phenylmethoxyphenyl)-2-propan-2-yloxirane-2-carboxylate has a molecular weight of 340.42 g/mol, XLogP of 4.08, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-3-(4-phenylmethoxyphenyl)-2-propan-2-yloxirane-2-carboxylate is sourced from PubChem (CID 113247475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).