(7-benzyl-2,3-dimethoxy-4-pentan-2-yloxynaphthalen-1-yl) propanoate

C27H32O5 — CID 23038654

IUPAC(7-benzyl-2,3-dimethoxy-4-pentan-2-yloxynaphthalen-1-yl) propanoate
SMILESCCCC(C)Oc1c(OC)c(OC)c(OC(=O)CC)c2cc(Cc3ccccc3)ccc12
InChIInChI=1S/C27H32O5/c1-6-11-18(3)31-24-21-15-14-20(16-19-12-9-8-10-13-19)17-22(21)25(32-23(28)7-2)27(30-5)26(24)29-4/h8-10,12-15,17-18H,6-7,11,16H2,1-5H3
InChIKeyJSUZMPKWIQAXNX-UHFFFAOYSA-N
MW436.55 g/mol
LogP6.33
Rot. Bonds10

About (7-benzyl-2,3-dimethoxy-4-pentan-2-yloxynaphthalen-1-yl) propanoate

(7-benzyl-2,3-dimethoxy-4-pentan-2-yloxynaphthalen-1-yl) propanoate (PubChem CID 23038654) has the molecular formula C27H32O5 and a molecular weight of 436.55 g/mol. Its IUPAC name is (7-benzyl-2,3-dimethoxy-4-pentan-2-yloxynaphthalen-1-yl) propanoate.

Molecular Properties

Compound Name(7-benzyl-2,3-dimethoxy-4-pentan-2-yloxynaphthalen-1-yl) propanoate
PubChem CID23038654
Molecular FormulaC27H32O5
Molecular Weight436.55 g/mol
Exact Mass436.22
IUPAC Name(7-benzyl-2,3-dimethoxy-4-pentan-2-yloxynaphthalen-1-yl) propanoate
SMILESCCCC(C)Oc1c(OC)c(OC)c(OC(=O)CC)c2cc(Cc3ccccc3)ccc12
InChIInChI=1S/C27H32O5/c1-6-11-18(3)31-24-21-15-14-20(16-19-12-9-8-10-13-19)17-22(21)25(32-23(28)7-2)27(30-5)26(24)29-4/h8-10,12-15,17-18H,6-7,11,16H2,1-5H3
InChIKeyJSUZMPKWIQAXNX-UHFFFAOYSA-N
XLogP6.33
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.55
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (7-benzyl-2,3-dimethoxy-4-pentan-2-yloxynaphthalen-1-yl) propanoate 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

(6-benzyl-2,3-dimethoxy-4-pentoxynaphthalen-1-yl) propanoate
CID 57193117
(6-chloro-2,3-dimethoxy-4-propanoyloxynaphthalen-1-yl) butanoate
CID 149158601
(2,3-dimethoxy-6-methyl-4-propoxynaphthalen-1-yl) propanoate
CID 23038323
(4-butan-2-yloxy-2,3-dimethoxy-6-propan-2-ylnaphthalen-1-yl) octanoate
CID 56613078
(2,3-dimethyl-10-propanoyloxyanthracen-9-yl) propanoate
CID 135239606
(7-benzyl-4-hydroxy-3-methoxynaphthalen-1-yl) acetate
CID 19872975
[6-chloro-2,3-dimethoxy-4-(2-phenylacetyl)oxynaphthalen-1-yl] 2-methoxybenzoate
CID 54314099
1-(5-benzyl-2-methoxyphenyl)ethanone
CID 10681517
(2,6-dimethyl-10-propanoyloxyanthracen-9-yl) propanoate
CID 135239667
1-amino-1-(4-benzylphenyl)butan-2-one
CID 174899338
[4-butanoyloxy-2,3-dimethoxy-7-(propylamino)naphthalen-1-yl] benzoate
CID 23038275
1-phenoxybutyl propanoate
CID 139884705

Frequently Asked Questions

What is the IUPAC name of (7-benzyl-2,3-dimethoxy-4-pentan-2-yloxynaphthalen-1-yl) propanoate?
The IUPAC name of (7-benzyl-2,3-dimethoxy-4-pentan-2-yloxynaphthalen-1-yl) propanoate (CID 23038654) is (7-benzyl-2,3-dimethoxy-4-pentan-2-yloxynaphthalen-1-yl) propanoate.
What is the SMILES notation for (7-benzyl-2,3-dimethoxy-4-pentan-2-yloxynaphthalen-1-yl) propanoate?
The canonical SMILES for (7-benzyl-2,3-dimethoxy-4-pentan-2-yloxynaphthalen-1-yl) propanoate is CCCC(C)Oc1c(OC)c(OC)c(OC(=O)CC)c2cc(Cc3ccccc3)ccc12.
What is the InChIKey of (7-benzyl-2,3-dimethoxy-4-pentan-2-yloxynaphthalen-1-yl) propanoate?
The InChIKey is JSUZMPKWIQAXNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32O5/c1-6-11-18(3)31-24-21-15-14-20(16-19-12-9-8-10-13-19)17-22(21)25(32-23(28)7-2)27(30-5)26(24)29-4/h8-10,12-15,17-18H,6-7,11,16H2,1-5H3.
What are the key properties of (7-benzyl-2,3-dimethoxy-4-pentan-2-yloxynaphthalen-1-yl) propanoate?
(7-benzyl-2,3-dimethoxy-4-pentan-2-yloxynaphthalen-1-yl) propanoate has a molecular weight of 436.55 g/mol, XLogP of 6.33, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-benzyl-2,3-dimethoxy-4-pentan-2-yloxynaphthalen-1-yl) propanoate is sourced from PubChem (CID 23038654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).