(6-benzyl-2,3-dimethoxy-4-pentoxynaphthalen-1-yl) propanoate

C27H32O5 — CID 57193117

IUPAC(6-benzyl-2,3-dimethoxy-4-pentoxynaphthalen-1-yl) propanoate
SMILESCCCCCOc1c(OC)c(OC)c(OC(=O)CC)c2ccc(Cc3ccccc3)cc12
InChIInChI=1S/C27H32O5/c1-5-7-11-16-31-24-22-18-20(17-19-12-9-8-10-13-19)14-15-21(22)25(32-23(28)6-2)27(30-4)26(24)29-3/h8-10,12-15,18H,5-7,11,16-17H2,1-4H3
InChIKeyBPNIMLFUCHQHFG-UHFFFAOYSA-N
MW436.55 g/mol
LogP6.33
Rot. Bonds11

About (6-benzyl-2,3-dimethoxy-4-pentoxynaphthalen-1-yl) propanoate

(6-benzyl-2,3-dimethoxy-4-pentoxynaphthalen-1-yl) propanoate (PubChem CID 57193117) has the molecular formula C27H32O5 and a molecular weight of 436.55 g/mol. Its IUPAC name is (6-benzyl-2,3-dimethoxy-4-pentoxynaphthalen-1-yl) propanoate.

Molecular Properties

Compound Name(6-benzyl-2,3-dimethoxy-4-pentoxynaphthalen-1-yl) propanoate
PubChem CID57193117
Molecular FormulaC27H32O5
Molecular Weight436.55 g/mol
Exact Mass436.22
IUPAC Name(6-benzyl-2,3-dimethoxy-4-pentoxynaphthalen-1-yl) propanoate
SMILESCCCCCOc1c(OC)c(OC)c(OC(=O)CC)c2ccc(Cc3ccccc3)cc12
InChIInChI=1S/C27H32O5/c1-5-7-11-16-31-24-22-18-20(17-19-12-9-8-10-13-19)14-15-21(22)25(32-23(28)6-2)27(30-4)26(24)29-3/h8-10,12-15,18H,5-7,11,16-17H2,1-4H3
InChIKeyBPNIMLFUCHQHFG-UHFFFAOYSA-N
XLogP6.33
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(7-benzyl-2,3-dimethoxy-4-pentan-2-yloxynaphthalen-1-yl) propanoate
CID 23038654
(2,3-dimethoxy-6-methyl-4-propoxynaphthalen-1-yl) propanoate
CID 23038323
(6-chloro-2,3-dimethoxy-4-propoxynaphthalen-1-yl) octanoate
CID 149158598
(4-butoxy-2,3-dimethoxy-7-propan-2-ylnaphthalen-1-yl) octanoate
CID 23038514
(6-chloro-2,3-dimethoxy-4-propanoyloxynaphthalen-1-yl) butanoate
CID 149158601
2-ethyl-9,10-di(nonoxy)anthracene
CID 139930282
(4-ethoxy-2,3,7-trimethoxynaphthalen-1-yl) pentanoate
CID 23038882
[6-chloro-4-[2-(4-ethylphenyl)ethoxy]-2,3-dimethoxynaphthalen-1-yl] 2-(4-ethylphenyl)acetate
CID 54240287
2-(chloromethyl)-9,10-di(undecoxy)anthracene
CID 139929951
2-(chloromethyl)-9,10-di(heptadecoxy)anthracene
CID 139929989
9,10-bis(2-methoxyethoxy)-2-octadecylanthracene
CID 139845343
(8-chloro-2,3-dipentoxy-4-propanoyloxynaphthalen-1-yl) butanoate
CID 23038602

Frequently Asked Questions

What is the IUPAC name of (6-benzyl-2,3-dimethoxy-4-pentoxynaphthalen-1-yl) propanoate?
The IUPAC name of (6-benzyl-2,3-dimethoxy-4-pentoxynaphthalen-1-yl) propanoate (CID 57193117) is (6-benzyl-2,3-dimethoxy-4-pentoxynaphthalen-1-yl) propanoate.
What is the SMILES notation for (6-benzyl-2,3-dimethoxy-4-pentoxynaphthalen-1-yl) propanoate?
The canonical SMILES for (6-benzyl-2,3-dimethoxy-4-pentoxynaphthalen-1-yl) propanoate is CCCCCOc1c(OC)c(OC)c(OC(=O)CC)c2ccc(Cc3ccccc3)cc12.
What is the InChIKey of (6-benzyl-2,3-dimethoxy-4-pentoxynaphthalen-1-yl) propanoate?
The InChIKey is BPNIMLFUCHQHFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32O5/c1-5-7-11-16-31-24-22-18-20(17-19-12-9-8-10-13-19)14-15-21(22)25(32-23(28)6-2)27(30-4)26(24)29-3/h8-10,12-15,18H,5-7,11,16-17H2,1-4H3.
What are the key properties of (6-benzyl-2,3-dimethoxy-4-pentoxynaphthalen-1-yl) propanoate?
(6-benzyl-2,3-dimethoxy-4-pentoxynaphthalen-1-yl) propanoate has a molecular weight of 436.55 g/mol, XLogP of 6.33, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-benzyl-2,3-dimethoxy-4-pentoxynaphthalen-1-yl) propanoate is sourced from PubChem (CID 57193117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).