[4-benzoyloxy-3-[3-[di(propan-2-yl)amino]-1-phenylpropyl]phenyl]methyl benzoate;hydrochloride

C36H40ClNO4 — CID 159684512

IUPAC[4-benzoyloxy-3-[3-[di(propan-2-yl)amino]-1-phenylpropyl]phenyl]methyl benzoate;hydrochloride
SMILESCC(C)N(CCC(c1ccccc1)c1cc(COC(=O)c2ccccc2)ccc1OC(=O)c1ccccc1)C(C)C.Cl
InChIInChI=1S/C36H39NO4.ClH/c1-26(2)37(27(3)4)23-22-32(29-14-8-5-9-15-29)33-24-28(25-40-35(38)30-16-10-6-11-17-30)20-21-34(33)41-36(39)31-18-12-7-13-19-31;/h5-21,24,26-27,32H,22-23,25H2,1-4H3;1H
InChIKeyMVPRSMZXCVUEDX-UHFFFAOYSA-N
MW586.17 g/mol
LogP8.33
Rot. Bonds12

About [4-benzoyloxy-3-[3-[di(propan-2-yl)amino]-1-phenylpropyl]phenyl]methyl benzoate;hydrochloride

[4-benzoyloxy-3-[3-[di(propan-2-yl)amino]-1-phenylpropyl]phenyl]methyl benzoate;hydrochloride (PubChem CID 159684512) has the molecular formula C36H40ClNO4 and a molecular weight of 586.17 g/mol. Its IUPAC name is [4-benzoyloxy-3-[3-[di(propan-2-yl)amino]-1-phenylpropyl]phenyl]methyl benzoate;hydrochloride.

Molecular Properties

Compound Name[4-benzoyloxy-3-[3-[di(propan-2-yl)amino]-1-phenylpropyl]phenyl]methyl benzoate;hydrochloride
PubChem CID159684512
Molecular FormulaC36H40ClNO4
Molecular Weight586.17 g/mol
Exact Mass585.26
IUPAC Name[4-benzoyloxy-3-[3-[di(propan-2-yl)amino]-1-phenylpropyl]phenyl]methyl benzoate;hydrochloride
SMILESCC(C)N(CCC(c1ccccc1)c1cc(COC(=O)c2ccccc2)ccc1OC(=O)c1ccccc1)C(C)C.Cl
InChIInChI=1S/C36H39NO4.ClH/c1-26(2)37(27(3)4)23-22-32(29-14-8-5-9-15-29)33-24-28(25-40-35(38)30-16-10-6-11-17-30)20-21-34(33)41-36(39)31-18-12-7-13-19-31;/h5-21,24,26-27,32H,22-23,25H2,1-4H3;1H
InChIKeyMVPRSMZXCVUEDX-UHFFFAOYSA-N
XLogP8.33
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.17
LogP ≤ 58.33
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

[4-acetyloxy-3-[3-[di(propan-2-yl)amino]-1-phenylpropyl]phenyl]methyl acetate
CID 54447009
[3-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(2-methylpropanoyloxy)phenyl]methyl 2-methylpropanoate;propane
CID 143591064
[3-[5-[di(propan-2-yl)amino]-1-phenylpentyl]-4-hydroxyphenyl]methyl benzoate
CID 151257385
[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
[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
[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

Frequently Asked Questions

What is the IUPAC name of [4-benzoyloxy-3-[3-[di(propan-2-yl)amino]-1-phenylpropyl]phenyl]methyl benzoate;hydrochloride?
The IUPAC name of [4-benzoyloxy-3-[3-[di(propan-2-yl)amino]-1-phenylpropyl]phenyl]methyl benzoate;hydrochloride (CID 159684512) is [4-benzoyloxy-3-[3-[di(propan-2-yl)amino]-1-phenylpropyl]phenyl]methyl benzoate;hydrochloride.
What is the SMILES notation for [4-benzoyloxy-3-[3-[di(propan-2-yl)amino]-1-phenylpropyl]phenyl]methyl benzoate;hydrochloride?
The canonical SMILES for [4-benzoyloxy-3-[3-[di(propan-2-yl)amino]-1-phenylpropyl]phenyl]methyl benzoate;hydrochloride is CC(C)N(CCC(c1ccccc1)c1cc(COC(=O)c2ccccc2)ccc1OC(=O)c1ccccc1)C(C)C.Cl.
What is the InChIKey of [4-benzoyloxy-3-[3-[di(propan-2-yl)amino]-1-phenylpropyl]phenyl]methyl benzoate;hydrochloride?
The InChIKey is MVPRSMZXCVUEDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39NO4.ClH/c1-26(2)37(27(3)4)23-22-32(29-14-8-5-9-15-29)33-24-28(25-40-35(38)30-16-10-6-11-17-30)20-21-34(33)41-36(39)31-18-12-7-13-19-31;/h5-21,24,26-27,32H,22-23,25H2,1-4H3;1H.
What are the key properties of [4-benzoyloxy-3-[3-[di(propan-2-yl)amino]-1-phenylpropyl]phenyl]methyl benzoate;hydrochloride?
[4-benzoyloxy-3-[3-[di(propan-2-yl)amino]-1-phenylpropyl]phenyl]methyl benzoate;hydrochloride has a molecular weight of 586.17 g/mol, XLogP of 8.33, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-benzoyloxy-3-[3-[di(propan-2-yl)amino]-1-phenylpropyl]phenyl]methyl benzoate;hydrochloride is sourced from PubChem (CID 159684512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).