(7-benzyl-4-hydroxy-3-methoxynaphthalen-1-yl) acetate

C20H18O4 — CID 19872975

IUPAC(7-benzyl-4-hydroxy-3-methoxynaphthalen-1-yl) acetate
SMILESCOc1cc(OC(C)=O)c2cc(Cc3ccccc3)ccc2c1O
InChIInChI=1S/C20H18O4/c1-13(21)24-18-12-19(23-2)20(22)16-9-8-15(11-17(16)18)10-14-6-4-3-5-7-14/h3-9,11-12,22H,10H2,1-2H3
InChIKeyMKQJHQZNVFXXOA-UHFFFAOYSA-N
MW322.36 g/mol
LogP4.07
Rot. Bonds4

About (7-benzyl-4-hydroxy-3-methoxynaphthalen-1-yl) acetate

(7-benzyl-4-hydroxy-3-methoxynaphthalen-1-yl) acetate (PubChem CID 19872975) has the molecular formula C20H18O4 and a molecular weight of 322.36 g/mol. Its IUPAC name is (7-benzyl-4-hydroxy-3-methoxynaphthalen-1-yl) acetate.

Molecular Properties

Compound Name(7-benzyl-4-hydroxy-3-methoxynaphthalen-1-yl) acetate
PubChem CID19872975
Molecular FormulaC20H18O4
Molecular Weight322.36 g/mol
Exact Mass322.12
IUPAC Name(7-benzyl-4-hydroxy-3-methoxynaphthalen-1-yl) acetate
SMILESCOc1cc(OC(C)=O)c2cc(Cc3ccccc3)ccc2c1O
InChIInChI=1S/C20H18O4/c1-13(21)24-18-12-19(23-2)20(22)16-9-8-15(11-17(16)18)10-14-6-4-3-5-7-14/h3-9,11-12,22H,10H2,1-2H3
InChIKeyMKQJHQZNVFXXOA-UHFFFAOYSA-N
XLogP4.07
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (7-benzyl-4-hydroxy-3-methoxynaphthalen-1-yl) acetate 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

(7-chloro-4-hydroxy-3-methoxynaphthalen-1-yl) acetate
CID 19872773
(4-acetyloxy-7-ethyl-3-methoxynaphthalen-1-yl) acetate
CID 19872956
1-(5-benzyl-2-methoxyphenyl)ethanone
CID 10681517
(6-benzylnaphthalen-2-yl) acetate
CID 132602814
(3-acetyloxy-4-hydroxy-2-iodo-5-methoxyphenyl) acetate
CID 163968494
2,4-dimethoxynaphthalen-1-ol
CID 12563547
azane;4-benzyl-1,2-dimethoxybenzene
CID 69220644
methyl 4-acetyloxy-8-phenylmethoxynaphthalene-2-carboxylate
CID 10043459
[4-acetyloxy-3-methoxy-7-(1-phenylethoxy)naphthalen-1-yl] acetate
CID 67913070
(3-methoxy-4-phenylmethoxyphenyl) acetate
CID 57146264
benzylbenzene;ethane;methane;methoxymethane;methyl acetate
CID 158415812
1,5-dibenzyl-2,4-dimethoxybenzene
CID 134865682

Frequently Asked Questions

What is the IUPAC name of (7-benzyl-4-hydroxy-3-methoxynaphthalen-1-yl) acetate?
The IUPAC name of (7-benzyl-4-hydroxy-3-methoxynaphthalen-1-yl) acetate (CID 19872975) is (7-benzyl-4-hydroxy-3-methoxynaphthalen-1-yl) acetate.
What is the SMILES notation for (7-benzyl-4-hydroxy-3-methoxynaphthalen-1-yl) acetate?
The canonical SMILES for (7-benzyl-4-hydroxy-3-methoxynaphthalen-1-yl) acetate is COc1cc(OC(C)=O)c2cc(Cc3ccccc3)ccc2c1O.
What is the InChIKey of (7-benzyl-4-hydroxy-3-methoxynaphthalen-1-yl) acetate?
The InChIKey is MKQJHQZNVFXXOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O4/c1-13(21)24-18-12-19(23-2)20(22)16-9-8-15(11-17(16)18)10-14-6-4-3-5-7-14/h3-9,11-12,22H,10H2,1-2H3.
What are the key properties of (7-benzyl-4-hydroxy-3-methoxynaphthalen-1-yl) acetate?
(7-benzyl-4-hydroxy-3-methoxynaphthalen-1-yl) acetate has a molecular weight of 322.36 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-benzyl-4-hydroxy-3-methoxynaphthalen-1-yl) acetate is sourced from PubChem (CID 19872975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).