[2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxy-3-methylphenyl] 4-(cyclohexanecarbonyloxy)benzoate

C36H45NO5 — CID 142655415

IUPAC[2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxy-3-methylphenyl] 4-(cyclohexanecarbonyloxy)benzoate
SMILESCc1c(O)ccc(OC(=O)c2ccc(OC(=O)C3CCCCC3)cc2)c1[C@H](CCN(C(C)C)C(C)C)c1ccccc1
InChIInChI=1S/C36H45NO5/c1-24(2)37(25(3)4)23-22-31(27-12-8-6-9-13-27)34-26(5)32(38)20-21-33(34)42-36(40)29-16-18-30(19-17-29)41-35(39)28-14-10-7-11-15-28/h6,8-9,12-13,16-21,24-25,28,31,38H,7,10-11,14-15,22-23H2,1-5H3/t31-/m1/s1
InChIKeyAKBLEAXALBWKOF-WJOKGBTCSA-N
MW571.76 g/mol
LogP8.05
Rot. Bonds11

About [2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxy-3-methylphenyl] 4-(cyclohexanecarbonyloxy)benzoate

[2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxy-3-methylphenyl] 4-(cyclohexanecarbonyloxy)benzoate (PubChem CID 142655415) has the molecular formula C36H45NO5 and a molecular weight of 571.76 g/mol. Its IUPAC name is [2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxy-3-methylphenyl] 4-(cyclohexanecarbonyloxy)benzoate.

Molecular Properties

Compound Name[2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxy-3-methylphenyl] 4-(cyclohexanecarbonyloxy)benzoate
PubChem CID142655415
Molecular FormulaC36H45NO5
Molecular Weight571.76 g/mol
Exact Mass571.33
IUPAC Name[2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxy-3-methylphenyl] 4-(cyclohexanecarbonyloxy)benzoate
SMILESCc1c(O)ccc(OC(=O)c2ccc(OC(=O)C3CCCCC3)cc2)c1[C@H](CCN(C(C)C)C(C)C)c1ccccc1
InChIInChI=1S/C36H45NO5/c1-24(2)37(25(3)4)23-22-31(27-12-8-6-9-13-27)34-26(5)32(38)20-21-33(34)42-36(40)29-16-18-30(19-17-29)41-35(39)28-14-10-7-11-15-28/h6,8-9,12-13,16-21,24-25,28,31,38H,7,10-11,14-15,22-23H2,1-5H3/t31-/m1/s1
InChIKeyAKBLEAXALBWKOF-WJOKGBTCSA-N
XLogP8.05
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.76
LogP ≤ 58.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[Methyl(2-phenylethyl)amino]-2-oxoethyl]-4-phenylmethoxybenzoic acid
CID 10525218
(11E)-11-[3-(4-benzylpiperidin-1-yl)propylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid
CID 19880301
4-[[2-[[2-(4-Fluorophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-7-methoxy-3,4-dihydronaphthalen-1-yl]oxy]benzoic acid
CID 164120046
Methyl 4-(benzyloxy)-3-(3-(diisopropylamino)-1-phenylpropyl)benzoate
CID 9804258
[2-[3-[Di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] benzoate
CID 9824785
[2-[3-[Di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] 2-methoxybenzoate
CID 10140379
[2-[3-[Di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] naphthalene-1-carboxylate
CID 10141509
2-[3-[(3R)-3-[2,2-diphenylethyl-[(4-methoxyphenyl)methyl]amino]butoxy]phenyl]acetic acid
CID 10152624
[3-[(Dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexyl] 4-methoxybenzoate
CID 10158661
[2-[3-[Di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] 4-methylbenzoate
CID 10161639
[2-[3-[Di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] 2-methylbenzoate
CID 10204810
[2-[3-[Di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] 4-methoxybenzoate
CID 10205778

Frequently Asked Questions

What is the IUPAC name of [2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxy-3-methylphenyl] 4-(cyclohexanecarbonyloxy)benzoate?
The IUPAC name of [2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxy-3-methylphenyl] 4-(cyclohexanecarbonyloxy)benzoate (CID 142655415) is [2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxy-3-methylphenyl] 4-(cyclohexanecarbonyloxy)benzoate.
What is the SMILES notation for [2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxy-3-methylphenyl] 4-(cyclohexanecarbonyloxy)benzoate?
The canonical SMILES for [2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxy-3-methylphenyl] 4-(cyclohexanecarbonyloxy)benzoate is Cc1c(O)ccc(OC(=O)c2ccc(OC(=O)C3CCCCC3)cc2)c1[C@H](CCN(C(C)C)C(C)C)c1ccccc1.
What is the InChIKey of [2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxy-3-methylphenyl] 4-(cyclohexanecarbonyloxy)benzoate?
The InChIKey is AKBLEAXALBWKOF-WJOKGBTCSA-N. The full InChI is InChI=1S/C36H45NO5/c1-24(2)37(25(3)4)23-22-31(27-12-8-6-9-13-27)34-26(5)32(38)20-21-33(34)42-36(40)29-16-18-30(19-17-29)41-35(39)28-14-10-7-11-15-28/h6,8-9,12-13,16-21,24-25,28,31,38H,7,10-11,14-15,22-23H2,1-5H3/t31-/m1/s1.
What are the key properties of [2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxy-3-methylphenyl] 4-(cyclohexanecarbonyloxy)benzoate?
[2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxy-3-methylphenyl] 4-(cyclohexanecarbonyloxy)benzoate has a molecular weight of 571.76 g/mol, XLogP of 8.05, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxy-3-methylphenyl] 4-(cyclohexanecarbonyloxy)benzoate is sourced from PubChem (CID 142655415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).