5-O-(dimethylamino) 1-O-naphthalen-1-yl pentanedioate

C17H19NO4 — CID 175099618

IUPAC5-O-(dimethylamino) 1-O-naphthalen-1-yl pentanedioate
SMILESCN(C)OC(=O)CCCC(=O)Oc1cccc2ccccc12
InChIInChI=1S/C17H19NO4/c1-18(2)22-17(20)12-6-11-16(19)21-15-10-5-8-13-7-3-4-9-14(13)15/h3-5,7-10H,6,11-12H2,1-2H3
InChIKeyBZEVUEUPWQPAEQ-UHFFFAOYSA-N
MW301.34 g/mol
LogP2.94
Rot. Bonds6

About 5-O-(dimethylamino) 1-O-naphthalen-1-yl pentanedioate

5-O-(dimethylamino) 1-O-naphthalen-1-yl pentanedioate (PubChem CID 175099618) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is 5-O-(dimethylamino) 1-O-naphthalen-1-yl pentanedioate.

Molecular Properties

Compound Name5-O-(dimethylamino) 1-O-naphthalen-1-yl pentanedioate
PubChem CID175099618
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Name5-O-(dimethylamino) 1-O-naphthalen-1-yl pentanedioate
SMILESCN(C)OC(=O)CCCC(=O)Oc1cccc2ccccc12
InChIInChI=1S/C17H19NO4/c1-18(2)22-17(20)12-6-11-16(19)21-15-10-5-8-13-7-3-4-9-14(13)15/h3-5,7-10H,6,11-12H2,1-2H3
InChIKeyBZEVUEUPWQPAEQ-UHFFFAOYSA-N
XLogP2.94
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dinaphthalen-1-yl dodecanedioate
CID 14512922
1-O-(2-fluorophenyl) 5-O-naphthalen-1-yl pentanedioate
CID 91718911
5-O-naphthalen-1-yl 1-O-propyl pentanedioate
CID 91708094
1-O-methyl 4-O-naphthalen-1-yl butanedioate
CID 6611153
10-O-naphthalen-1-yl 1-O-pentyl decanedioate
CID 91718885
naphthalen-1-yl N-methyl-N-methylsulfanylcarbamate
CID 71356284
naphthalen-1-yl 2-methoxyacetate
CID 19894343
naphthalen-1-yl 2-chloroacetate
CID 588968
naphthalen-1-yl 2-methoxyacetate;hydrochloride
CID 19894342
1-O-[3-(2-methylprop-2-enoyloxy)propyl] 11-O-naphthalen-1-yl undecanedioate
CID 158120739
naphthalen-1-yl (2R)-2-aminopropanoate
CID 18639263
naphthalen-1-yl 3-(3,4,5-trimethoxyphenyl)propanoate
CID 8779641

Frequently Asked Questions

What is the IUPAC name of 5-O-(dimethylamino) 1-O-naphthalen-1-yl pentanedioate?
The IUPAC name of 5-O-(dimethylamino) 1-O-naphthalen-1-yl pentanedioate (CID 175099618) is 5-O-(dimethylamino) 1-O-naphthalen-1-yl pentanedioate.
What is the SMILES notation for 5-O-(dimethylamino) 1-O-naphthalen-1-yl pentanedioate?
The canonical SMILES for 5-O-(dimethylamino) 1-O-naphthalen-1-yl pentanedioate is CN(C)OC(=O)CCCC(=O)Oc1cccc2ccccc12.
What is the InChIKey of 5-O-(dimethylamino) 1-O-naphthalen-1-yl pentanedioate?
The InChIKey is BZEVUEUPWQPAEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4/c1-18(2)22-17(20)12-6-11-16(19)21-15-10-5-8-13-7-3-4-9-14(13)15/h3-5,7-10H,6,11-12H2,1-2H3.
What are the key properties of 5-O-(dimethylamino) 1-O-naphthalen-1-yl pentanedioate?
5-O-(dimethylamino) 1-O-naphthalen-1-yl pentanedioate has a molecular weight of 301.34 g/mol, XLogP of 2.94, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(dimethylamino) 1-O-naphthalen-1-yl pentanedioate is sourced from PubChem (CID 175099618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).