methyl 4-[2-(1,3-dioxolan-2-yl)-4-(hydroxymethyl)phenyl]-4-naphthalen-2-ylbutanoate

C25H26O5 — CID 76703904

IUPACmethyl 4-[2-(1,3-dioxolan-2-yl)-4-(hydroxymethyl)phenyl]-4-naphthalen-2-ylbutanoate
SMILESCOC(=O)CCC(c1ccc2ccccc2c1)c1ccc(CO)cc1C1OCCO1
InChIInChI=1S/C25H26O5/c1-28-24(27)11-10-21(20-8-7-18-4-2-3-5-19(18)15-20)22-9-6-17(16-26)14-23(22)25-29-12-13-30-25/h2-9,14-15,21,25-26H,10-13,16H2,1H3
InChIKeyBQWOLIAZUIVJGL-UHFFFAOYSA-N
MW406.48 g/mol
LogP4.46
Rot. Bonds7

About methyl 4-[2-(1,3-dioxolan-2-yl)-4-(hydroxymethyl)phenyl]-4-naphthalen-2-ylbutanoate

methyl 4-[2-(1,3-dioxolan-2-yl)-4-(hydroxymethyl)phenyl]-4-naphthalen-2-ylbutanoate (PubChem CID 76703904) has the molecular formula C25H26O5 and a molecular weight of 406.48 g/mol. Its IUPAC name is methyl 4-[2-(1,3-dioxolan-2-yl)-4-(hydroxymethyl)phenyl]-4-naphthalen-2-ylbutanoate.

Molecular Properties

Compound Namemethyl 4-[2-(1,3-dioxolan-2-yl)-4-(hydroxymethyl)phenyl]-4-naphthalen-2-ylbutanoate
PubChem CID76703904
Molecular FormulaC25H26O5
Molecular Weight406.48 g/mol
Exact Mass406.18
IUPAC Namemethyl 4-[2-(1,3-dioxolan-2-yl)-4-(hydroxymethyl)phenyl]-4-naphthalen-2-ylbutanoate
SMILESCOC(=O)CCC(c1ccc2ccccc2c1)c1ccc(CO)cc1C1OCCO1
InChIInChI=1S/C25H26O5/c1-28-24(27)11-10-21(20-8-7-18-4-2-3-5-19(18)15-20)22-9-6-17(16-26)14-23(22)25-29-12-13-30-25/h2-9,14-15,21,25-26H,10-13,16H2,1H3
InChIKeyBQWOLIAZUIVJGL-UHFFFAOYSA-N
XLogP4.46
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[2-(1,3-dioxolan-2-yl)-4-(hydroxymethyl)phenyl]-4-naphthalen-2-ylbutanoate with MolForge

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Related Compounds

(3S)-3-[2-(1,3-dioxolan-2-yl)-4-methoxyphenyl]-3-naphthalen-2-ylpropanoic acid
CID 66911535
methyl 3-[(3-methoxy-3-oxopropyl)-(1-naphthalen-2-ylethyl)amino]propanoate
CID 22348138
methyl 3-hydroxy-3-naphthalen-2-ylpropanoate
CID 14361476
methyl (3R)-3-hydroxy-3-naphthalen-2-ylpropanoate
CID 14361475
2-hydroxy-2-[4-(hydroxymethyl)-2-(3-methoxy-3-oxopropyl)phenyl]acetic acid
CID 118806428
methyl (3R)-3-amino-3-naphthalen-2-ylpropanoate
CID 29059560
methyl 5-[hydroxy-[methoxy(naphthalen-2-yl)methyl]amino]-5-oxopentanoate
CID 19877584
methyl 3-[4-[amino(phenyl)methyl]phenyl]propanoate
CID 10635677
methyl (4S)-5-(4-hydroxyphenyl)-4-phenylpentanoate
CID 125467308
methyl 2-(1-naphthalen-2-yl-3-oxo-3-phenylpropyl)sulfanylacetate
CID 102294167
methyl 5,5-diphenylpentanoate
CID 10923549
naphthalen-2-ylmethanol;trimethyl(trimethylsilyloxy)silane
CID 18769162

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(1,3-dioxolan-2-yl)-4-(hydroxymethyl)phenyl]-4-naphthalen-2-ylbutanoate?
The IUPAC name of methyl 4-[2-(1,3-dioxolan-2-yl)-4-(hydroxymethyl)phenyl]-4-naphthalen-2-ylbutanoate (CID 76703904) is methyl 4-[2-(1,3-dioxolan-2-yl)-4-(hydroxymethyl)phenyl]-4-naphthalen-2-ylbutanoate.
What is the SMILES notation for methyl 4-[2-(1,3-dioxolan-2-yl)-4-(hydroxymethyl)phenyl]-4-naphthalen-2-ylbutanoate?
The canonical SMILES for methyl 4-[2-(1,3-dioxolan-2-yl)-4-(hydroxymethyl)phenyl]-4-naphthalen-2-ylbutanoate is COC(=O)CCC(c1ccc2ccccc2c1)c1ccc(CO)cc1C1OCCO1.
What is the InChIKey of methyl 4-[2-(1,3-dioxolan-2-yl)-4-(hydroxymethyl)phenyl]-4-naphthalen-2-ylbutanoate?
The InChIKey is BQWOLIAZUIVJGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26O5/c1-28-24(27)11-10-21(20-8-7-18-4-2-3-5-19(18)15-20)22-9-6-17(16-26)14-23(22)25-29-12-13-30-25/h2-9,14-15,21,25-26H,10-13,16H2,1H3.
What are the key properties of methyl 4-[2-(1,3-dioxolan-2-yl)-4-(hydroxymethyl)phenyl]-4-naphthalen-2-ylbutanoate?
methyl 4-[2-(1,3-dioxolan-2-yl)-4-(hydroxymethyl)phenyl]-4-naphthalen-2-ylbutanoate has a molecular weight of 406.48 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(1,3-dioxolan-2-yl)-4-(hydroxymethyl)phenyl]-4-naphthalen-2-ylbutanoate is sourced from PubChem (CID 76703904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).