methyl 4-[1,2-dihydroxy-1-(4-methoxyphenyl)propan-2-yl]benzoate

C18H20O5 — CID 177460702

IUPACmethyl 4-[1,2-dihydroxy-1-(4-methoxyphenyl)propan-2-yl]benzoate
SMILESCOC(=O)c1ccc(C(C)(O)C(O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C18H20O5/c1-18(21,14-8-4-13(5-9-14)17(20)23-3)16(19)12-6-10-15(22-2)11-7-12/h4-11,16,19,21H,1-3H3
InChIKeyGEMSKTMVDRJMTQ-UHFFFAOYSA-N
MW316.35 g/mol
LogP2.42
Rot. Bonds5

About methyl 4-[1,2-dihydroxy-1-(4-methoxyphenyl)propan-2-yl]benzoate

methyl 4-[1,2-dihydroxy-1-(4-methoxyphenyl)propan-2-yl]benzoate (PubChem CID 177460702) has the molecular formula C18H20O5 and a molecular weight of 316.35 g/mol. Its IUPAC name is methyl 4-[1,2-dihydroxy-1-(4-methoxyphenyl)propan-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[1,2-dihydroxy-1-(4-methoxyphenyl)propan-2-yl]benzoate
PubChem CID177460702
Molecular FormulaC18H20O5
Molecular Weight316.35 g/mol
Exact Mass316.13
IUPAC Namemethyl 4-[1,2-dihydroxy-1-(4-methoxyphenyl)propan-2-yl]benzoate
SMILESCOC(=O)c1ccc(C(C)(O)C(O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C18H20O5/c1-18(21,14-8-4-13(5-9-14)17(20)23-3)16(19)12-6-10-15(22-2)11-7-12/h4-11,16,19,21H,1-3H3
InChIKeyGEMSKTMVDRJMTQ-UHFFFAOYSA-N
XLogP2.42
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[2-(4-methoxyphenyl)propan-2-yl]benzoate
CID 122488284
methyl 4-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]benzoate
CID 132514950
methyl 4-[4-(4-methoxyphenoxy)phenoxy]benzoate
CID 10315855
methyl 4-[(2R,3R)-2,3-dihydroxy-3-(4-methoxycarbonylphenyl)butan-2-yl]benzoate
CID 11132081
methyl 4-[(1S)-1-hydroxy-2,2-dimethylbut-3-enyl]benzoate
CID 101471221
methyl 4-[(1R)-2,2-difluoro-1-hydroxybut-3-enyl]benzoate
CID 125474515
anisole;methyl 4-methoxybenzoate
CID 158093995
formic acid;methyl 4-methoxybenzoate
CID 159779883
(4-methoxyphenyl) 4-(trifluoromethyl)benzoate
CID 532480
[4-[1,2,2-tris[4-(4-methoxybenzoyl)oxyphenyl]ethyl]phenyl] 4-methoxybenzoate
CID 90143826
methyl 3-hydroxy-3-(4-methoxyphenyl)-2-propan-2-ylbutanoate
CID 62395794
methyl 4-[2-(hydroxyamino)propan-2-yl]benzoate
CID 10330711

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1,2-dihydroxy-1-(4-methoxyphenyl)propan-2-yl]benzoate?
The IUPAC name of methyl 4-[1,2-dihydroxy-1-(4-methoxyphenyl)propan-2-yl]benzoate (CID 177460702) is methyl 4-[1,2-dihydroxy-1-(4-methoxyphenyl)propan-2-yl]benzoate.
What is the SMILES notation for methyl 4-[1,2-dihydroxy-1-(4-methoxyphenyl)propan-2-yl]benzoate?
The canonical SMILES for methyl 4-[1,2-dihydroxy-1-(4-methoxyphenyl)propan-2-yl]benzoate is COC(=O)c1ccc(C(C)(O)C(O)c2ccc(OC)cc2)cc1.
What is the InChIKey of methyl 4-[1,2-dihydroxy-1-(4-methoxyphenyl)propan-2-yl]benzoate?
The InChIKey is GEMSKTMVDRJMTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O5/c1-18(21,14-8-4-13(5-9-14)17(20)23-3)16(19)12-6-10-15(22-2)11-7-12/h4-11,16,19,21H,1-3H3.
What are the key properties of methyl 4-[1,2-dihydroxy-1-(4-methoxyphenyl)propan-2-yl]benzoate?
methyl 4-[1,2-dihydroxy-1-(4-methoxyphenyl)propan-2-yl]benzoate has a molecular weight of 316.35 g/mol, XLogP of 2.42, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1,2-dihydroxy-1-(4-methoxyphenyl)propan-2-yl]benzoate is sourced from PubChem (CID 177460702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).