[4-acetyloxy-3-[3-[di(propan-2-yl)amino]-1-phenylpropyl]phenyl]methyl acetate

C26H35NO4 — CID 54447009

IUPAC[4-acetyloxy-3-[3-[di(propan-2-yl)amino]-1-phenylpropyl]phenyl]methyl acetate
SMILESCC(=O)OCc1ccc(OC(C)=O)c(C(CCN(C(C)C)C(C)C)c2ccccc2)c1
InChIInChI=1S/C26H35NO4/c1-18(2)27(19(3)4)15-14-24(23-10-8-7-9-11-23)25-16-22(17-30-20(5)28)12-13-26(25)31-21(6)29/h7-13,16,18-19,24H,14-15,17H2,1-6H3
InChIKeyWSFRISHKDDRIBV-UHFFFAOYSA-N
MW425.57 g/mol
LogP5.32
Rot. Bonds10

About [4-acetyloxy-3-[3-[di(propan-2-yl)amino]-1-phenylpropyl]phenyl]methyl acetate

[4-acetyloxy-3-[3-[di(propan-2-yl)amino]-1-phenylpropyl]phenyl]methyl acetate (PubChem CID 54447009) has the molecular formula C26H35NO4 and a molecular weight of 425.57 g/mol. Its IUPAC name is [4-acetyloxy-3-[3-[di(propan-2-yl)amino]-1-phenylpropyl]phenyl]methyl acetate.

Molecular Properties

Compound Name[4-acetyloxy-3-[3-[di(propan-2-yl)amino]-1-phenylpropyl]phenyl]methyl acetate
PubChem CID54447009
Molecular FormulaC26H35NO4
Molecular Weight425.57 g/mol
Exact Mass425.26
IUPAC Name[4-acetyloxy-3-[3-[di(propan-2-yl)amino]-1-phenylpropyl]phenyl]methyl acetate
SMILESCC(=O)OCc1ccc(OC(C)=O)c(C(CCN(C(C)C)C(C)C)c2ccccc2)c1
InChIInChI=1S/C26H35NO4/c1-18(2)27(19(3)4)15-14-24(23-10-8-7-9-11-23)25-16-22(17-30-20(5)28)12-13-26(25)31-21(6)29/h7-13,16,18-19,24H,14-15,17H2,1-6H3
InChIKeyWSFRISHKDDRIBV-UHFFFAOYSA-N
XLogP5.32
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.57
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(2-methylpropanoyloxy)phenyl]methyl 2-methylpropanoate;propane
CID 143591064
[4-benzoyloxy-3-[3-[di(propan-2-yl)amino]-1-phenylpropyl]phenyl]methyl benzoate;hydrochloride
CID 159684512
[2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] 2-methylpropanoate;sulfuric acid
CID 53258708
but-2-enedioic acid;[2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] 2-methylpropanoate
CID 67240666
[2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] cyclopropanecarboxylate;hydrochloride
CID 20760553
[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(2-methylpropanoyloxy)phenyl]methyl 4-nitrooxybutanoate
CID 10152853
[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxyphenyl]methyl 2-hydroxy-2-phenylacetate
CID 69343214
(3R)-4-[2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenoxy]-2,3-dihydroxy-4-oxobutanoic acid
CID 24805247
[2-[5-[di(propan-2-yl)amino]-1-phenylpentyl]-4-(hydroxymethyl)phenyl] carbamate
CID 174400711
carbon dioxide;[2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] 2-methylpropanoate;prop-2-enoic acid
CID 157314540
[2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenyl] N-ethylcarbamate
CID 123154670
[2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenyl] butanoate;hydrochloride
CID 69133569

Frequently Asked Questions

What is the IUPAC name of [4-acetyloxy-3-[3-[di(propan-2-yl)amino]-1-phenylpropyl]phenyl]methyl acetate?
The IUPAC name of [4-acetyloxy-3-[3-[di(propan-2-yl)amino]-1-phenylpropyl]phenyl]methyl acetate (CID 54447009) is [4-acetyloxy-3-[3-[di(propan-2-yl)amino]-1-phenylpropyl]phenyl]methyl acetate.
What is the SMILES notation for [4-acetyloxy-3-[3-[di(propan-2-yl)amino]-1-phenylpropyl]phenyl]methyl acetate?
The canonical SMILES for [4-acetyloxy-3-[3-[di(propan-2-yl)amino]-1-phenylpropyl]phenyl]methyl acetate is CC(=O)OCc1ccc(OC(C)=O)c(C(CCN(C(C)C)C(C)C)c2ccccc2)c1.
What is the InChIKey of [4-acetyloxy-3-[3-[di(propan-2-yl)amino]-1-phenylpropyl]phenyl]methyl acetate?
The InChIKey is WSFRISHKDDRIBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35NO4/c1-18(2)27(19(3)4)15-14-24(23-10-8-7-9-11-23)25-16-22(17-30-20(5)28)12-13-26(25)31-21(6)29/h7-13,16,18-19,24H,14-15,17H2,1-6H3.
What are the key properties of [4-acetyloxy-3-[3-[di(propan-2-yl)amino]-1-phenylpropyl]phenyl]methyl acetate?
[4-acetyloxy-3-[3-[di(propan-2-yl)amino]-1-phenylpropyl]phenyl]methyl acetate has a molecular weight of 425.57 g/mol, XLogP of 5.32, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-acetyloxy-3-[3-[di(propan-2-yl)amino]-1-phenylpropyl]phenyl]methyl acetate is sourced from PubChem (CID 54447009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).