[4-butanoyloxy-2,3-dimethoxy-7-(propylamino)naphthalen-1-yl] benzoate

C26H29NO6 — CID 23038275

IUPAC[4-butanoyloxy-2,3-dimethoxy-7-(propylamino)naphthalen-1-yl] benzoate
SMILESCCCNc1ccc2c(OC(=O)CCC)c(OC)c(OC)c(OC(=O)c3ccccc3)c2c1
InChIInChI=1S/C26H29NO6/c1-5-10-21(28)32-22-19-14-13-18(27-15-6-2)16-20(19)23(25(31-4)24(22)30-3)33-26(29)17-11-8-7-9-12-17/h7-9,11-14,16,27H,5-6,10,15H2,1-4H3
InChIKeyHLVPKOLRWQFKLQ-UHFFFAOYSA-N
MW451.52 g/mol
LogP5.60
Rot. Bonds10

About [4-butanoyloxy-2,3-dimethoxy-7-(propylamino)naphthalen-1-yl] benzoate

[4-butanoyloxy-2,3-dimethoxy-7-(propylamino)naphthalen-1-yl] benzoate (PubChem CID 23038275) has the molecular formula C26H29NO6 and a molecular weight of 451.52 g/mol. Its IUPAC name is [4-butanoyloxy-2,3-dimethoxy-7-(propylamino)naphthalen-1-yl] benzoate.

Molecular Properties

Compound Name[4-butanoyloxy-2,3-dimethoxy-7-(propylamino)naphthalen-1-yl] benzoate
PubChem CID23038275
Molecular FormulaC26H29NO6
Molecular Weight451.52 g/mol
Exact Mass451.20
IUPAC Name[4-butanoyloxy-2,3-dimethoxy-7-(propylamino)naphthalen-1-yl] benzoate
SMILESCCCNc1ccc2c(OC(=O)CCC)c(OC)c(OC)c(OC(=O)c3ccccc3)c2c1
InChIInChI=1S/C26H29NO6/c1-5-10-21(28)32-22-19-14-13-18(27-15-6-2)16-20(19)23(25(31-4)24(22)30-3)33-26(29)17-11-8-7-9-12-17/h7-9,11-14,16,27H,5-6,10,15H2,1-4H3
InChIKeyHLVPKOLRWQFKLQ-UHFFFAOYSA-N
XLogP5.60
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.52
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-(propylamino)phenyl] benzoate
CID 82532431
(6-chloro-2,3-dimethoxy-4-propanoyloxynaphthalen-1-yl) butanoate
CID 149158601
(6-chloro-4-hydroxy-2,3-dimethoxynaphthalen-1-yl) benzoate
CID 23038466
(4-acetyloxy-2,3-dimethoxy-7-methylsulfinylnaphthalen-1-yl) butanoate
CID 23038446
(4-butanoyloxy-6-chloro-2,3-dipropoxynaphthalen-1-yl) 4-fluorobenzoate
CID 149158565
(6-chloro-4-hydroxy-2,3-dimethoxynaphthalen-1-yl) butanoate
CID 23038661
[2-methyl-4-(propylamino)phenyl]-phenylmethanone
CID 174896949
[3-(propylamino)phenyl] 4-methylbenzoate
CID 82532455
[4-(2,2-dimethylpropanoyloxy)-2,3-dimethoxy-6-methylnaphthalen-1-yl] pentanoate
CID 23038432
(4-acetyloxy-7-fluoro-2,3-dimethoxynaphthalen-1-yl) heptanoate
CID 23038843
[4-acetyloxy-2,3-dimethoxy-6-(methylamino)naphthalen-1-yl] acetate
CID 23038333
[2,6-ditert-butyl-4-(3,5-ditert-butyl-4-methoxyphenyl)phenyl] benzoate
CID 58805696

Frequently Asked Questions

What is the IUPAC name of [4-butanoyloxy-2,3-dimethoxy-7-(propylamino)naphthalen-1-yl] benzoate?
The IUPAC name of [4-butanoyloxy-2,3-dimethoxy-7-(propylamino)naphthalen-1-yl] benzoate (CID 23038275) is [4-butanoyloxy-2,3-dimethoxy-7-(propylamino)naphthalen-1-yl] benzoate.
What is the SMILES notation for [4-butanoyloxy-2,3-dimethoxy-7-(propylamino)naphthalen-1-yl] benzoate?
The canonical SMILES for [4-butanoyloxy-2,3-dimethoxy-7-(propylamino)naphthalen-1-yl] benzoate is CCCNc1ccc2c(OC(=O)CCC)c(OC)c(OC)c(OC(=O)c3ccccc3)c2c1.
What is the InChIKey of [4-butanoyloxy-2,3-dimethoxy-7-(propylamino)naphthalen-1-yl] benzoate?
The InChIKey is HLVPKOLRWQFKLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO6/c1-5-10-21(28)32-22-19-14-13-18(27-15-6-2)16-20(19)23(25(31-4)24(22)30-3)33-26(29)17-11-8-7-9-12-17/h7-9,11-14,16,27H,5-6,10,15H2,1-4H3.
What are the key properties of [4-butanoyloxy-2,3-dimethoxy-7-(propylamino)naphthalen-1-yl] benzoate?
[4-butanoyloxy-2,3-dimethoxy-7-(propylamino)naphthalen-1-yl] benzoate has a molecular weight of 451.52 g/mol, XLogP of 5.60, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-butanoyloxy-2,3-dimethoxy-7-(propylamino)naphthalen-1-yl] benzoate is sourced from PubChem (CID 23038275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).