[2-hydroxy-1-(4-methoxyphenyl)propyl] 4-methoxybenzoate

C18H20O5 — CID 45360335

IUPAC[2-hydroxy-1-(4-methoxyphenyl)propyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)OC(c2ccc(OC)cc2)C(C)O)cc1
InChIInChI=1S/C18H20O5/c1-12(19)17(13-4-8-15(21-2)9-5-13)23-18(20)14-6-10-16(22-3)11-7-14/h4-12,17,19H,1-3H3
InChIKeyPCUOEOPTDCUNQQ-UHFFFAOYSA-N
MW316.35 g/mol
LogP2.98
Rot. Bonds6

About [2-hydroxy-1-(4-methoxyphenyl)propyl] 4-methoxybenzoate

[2-hydroxy-1-(4-methoxyphenyl)propyl] 4-methoxybenzoate (PubChem CID 45360335) has the molecular formula C18H20O5 and a molecular weight of 316.35 g/mol. Its IUPAC name is [2-hydroxy-1-(4-methoxyphenyl)propyl] 4-methoxybenzoate.

Molecular Properties

Compound Name[2-hydroxy-1-(4-methoxyphenyl)propyl] 4-methoxybenzoate
PubChem CID45360335
Molecular FormulaC18H20O5
Molecular Weight316.35 g/mol
Exact Mass316.13
IUPAC Name[2-hydroxy-1-(4-methoxyphenyl)propyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)OC(c2ccc(OC)cc2)C(C)O)cc1
InChIInChI=1S/C18H20O5/c1-12(19)17(13-4-8-15(21-2)9-5-13)23-18(20)14-6-10-16(22-3)11-7-14/h4-12,17,19H,1-3H3
InChIKeyPCUOEOPTDCUNQQ-UHFFFAOYSA-N
XLogP2.98
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-1-(4-methoxyphenyl)propyl] 4-methoxybenzoate?
The IUPAC name of [2-hydroxy-1-(4-methoxyphenyl)propyl] 4-methoxybenzoate (CID 45360335) is [2-hydroxy-1-(4-methoxyphenyl)propyl] 4-methoxybenzoate.
What is the SMILES notation for [2-hydroxy-1-(4-methoxyphenyl)propyl] 4-methoxybenzoate?
The canonical SMILES for [2-hydroxy-1-(4-methoxyphenyl)propyl] 4-methoxybenzoate is COc1ccc(C(=O)OC(c2ccc(OC)cc2)C(C)O)cc1.
What is the InChIKey of [2-hydroxy-1-(4-methoxyphenyl)propyl] 4-methoxybenzoate?
The InChIKey is PCUOEOPTDCUNQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O5/c1-12(19)17(13-4-8-15(21-2)9-5-13)23-18(20)14-6-10-16(22-3)11-7-14/h4-12,17,19H,1-3H3.
What are the key properties of [2-hydroxy-1-(4-methoxyphenyl)propyl] 4-methoxybenzoate?
[2-hydroxy-1-(4-methoxyphenyl)propyl] 4-methoxybenzoate has a molecular weight of 316.35 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-1-(4-methoxyphenyl)propyl] 4-methoxybenzoate is sourced from PubChem (CID 45360335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).