3-phenylpropyl 4-hydroxy-3-methoxybenzoate

C17H18O4 — CID 11977890

IUPAC3-phenylpropyl 4-hydroxy-3-methoxybenzoate
SMILESCOc1cc(C(=O)OCCCc2ccccc2)ccc1O
InChIInChI=1S/C17H18O4/c1-20-16-12-14(9-10-15(16)18)17(19)21-11-5-8-13-6-3-2-4-7-13/h2-4,6-7,9-10,12,18H,5,8,11H2,1H3
InChIKeyLPFSJRYKCHAQGZ-UHFFFAOYSA-N
MW286.33 g/mol
LogP3.19
Rot. Bonds6

About 3-phenylpropyl 4-hydroxy-3-methoxybenzoate

3-phenylpropyl 4-hydroxy-3-methoxybenzoate (PubChem CID 11977890) has the molecular formula C17H18O4 and a molecular weight of 286.33 g/mol. Its IUPAC name is 3-phenylpropyl 4-hydroxy-3-methoxybenzoate.

Molecular Properties

Compound Name3-phenylpropyl 4-hydroxy-3-methoxybenzoate
PubChem CID11977890
Molecular FormulaC17H18O4
Molecular Weight286.33 g/mol
Exact Mass286.12
IUPAC Name3-phenylpropyl 4-hydroxy-3-methoxybenzoate
SMILESCOc1cc(C(=O)OCCCc2ccccc2)ccc1O
InChIInChI=1S/C17H18O4/c1-20-16-12-14(9-10-15(16)18)17(19)21-11-5-8-13-6-3-2-4-7-13/h2-4,6-7,9-10,12,18H,5,8,11H2,1H3
InChIKeyLPFSJRYKCHAQGZ-UHFFFAOYSA-N
XLogP3.19
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-phenylpropyl 4-hydroxy-3-methoxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-hydroxy-3-methoxybenzoyl)oxypropyl 4-hydroxy-3-methoxybenzoate
CID 45376005
4-(4-hydroxy-3-sulfanyloxybenzoyl)oxybutyl 4-hydroxy-3-methoxybenzoate
CID 88883544
3-phenylpropyl 3,4,5-trihydroxybenzoate
CID 86058316
4-hydroxy-3-methoxy-N-(4-phenylbutyl)benzamide
CID 23652768
3-(diethylamino)propyl 4-hydroxy-3-methoxybenzoate
CID 2248948
3-phenylpropyl 3-hydroxybenzoate
CID 16641326
2-(4-hydroxy-3-methoxybenzoyl)oxyacetic acid
CID 134285063
3-phenylpropyl 4-chlorobenzoate
CID 576426
ethanol;ethyl 4-hydroxy-3-methoxybenzoate;4-hydroxy-3-methoxybenzoic acid
CID 162180996
butyl 3-hydroxy-4-methoxybenzoate
CID 79556295
benzoic acid;4-hydroxy-3-methoxybenzoic acid
CID 159798679
1,3-bis(4-hydroxy-3-methoxyphenyl)propane-1,3-dione
CID 143339753

Frequently Asked Questions

What is the IUPAC name of 3-phenylpropyl 4-hydroxy-3-methoxybenzoate?
The IUPAC name of 3-phenylpropyl 4-hydroxy-3-methoxybenzoate (CID 11977890) is 3-phenylpropyl 4-hydroxy-3-methoxybenzoate.
What is the SMILES notation for 3-phenylpropyl 4-hydroxy-3-methoxybenzoate?
The canonical SMILES for 3-phenylpropyl 4-hydroxy-3-methoxybenzoate is COc1cc(C(=O)OCCCc2ccccc2)ccc1O.
What is the InChIKey of 3-phenylpropyl 4-hydroxy-3-methoxybenzoate?
The InChIKey is LPFSJRYKCHAQGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O4/c1-20-16-12-14(9-10-15(16)18)17(19)21-11-5-8-13-6-3-2-4-7-13/h2-4,6-7,9-10,12,18H,5,8,11H2,1H3.
What are the key properties of 3-phenylpropyl 4-hydroxy-3-methoxybenzoate?
3-phenylpropyl 4-hydroxy-3-methoxybenzoate has a molecular weight of 286.33 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropyl 4-hydroxy-3-methoxybenzoate is sourced from PubChem (CID 11977890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).