[3-[5-[di(propan-2-yl)amino]-1-phenylpentyl]-4-hydroxyphenyl]methyl benzoate

C31H39NO3 — CID 151257385

IUPAC[3-[5-[di(propan-2-yl)amino]-1-phenylpentyl]-4-hydroxyphenyl]methyl benzoate
SMILESCC(C)N(CCCCC(c1ccccc1)c1cc(COC(=O)c2ccccc2)ccc1O)C(C)C
InChIInChI=1S/C31H39NO3/c1-23(2)32(24(3)4)20-12-11-17-28(26-13-7-5-8-14-26)29-21-25(18-19-30(29)33)22-35-31(34)27-15-9-6-10-16-27/h5-10,13-16,18-19,21,23-24,28,33H,11-12,17,20,22H2,1-4H3
InChIKeyNTPQAOJRSQQJSZ-UHFFFAOYSA-N
MW473.66 g/mol
LogP7.17
Rot. Bonds12

About [3-[5-[di(propan-2-yl)amino]-1-phenylpentyl]-4-hydroxyphenyl]methyl benzoate

[3-[5-[di(propan-2-yl)amino]-1-phenylpentyl]-4-hydroxyphenyl]methyl benzoate (PubChem CID 151257385) has the molecular formula C31H39NO3 and a molecular weight of 473.66 g/mol. Its IUPAC name is [3-[5-[di(propan-2-yl)amino]-1-phenylpentyl]-4-hydroxyphenyl]methyl benzoate.

Molecular Properties

Compound Name[3-[5-[di(propan-2-yl)amino]-1-phenylpentyl]-4-hydroxyphenyl]methyl benzoate
PubChem CID151257385
Molecular FormulaC31H39NO3
Molecular Weight473.66 g/mol
Exact Mass473.29
IUPAC Name[3-[5-[di(propan-2-yl)amino]-1-phenylpentyl]-4-hydroxyphenyl]methyl benzoate
SMILESCC(C)N(CCCCC(c1ccccc1)c1cc(COC(=O)c2ccccc2)ccc1O)C(C)C
InChIInChI=1S/C31H39NO3/c1-23(2)32(24(3)4)20-12-11-17-28(26-13-7-5-8-14-26)29-21-25(18-19-30(29)33)22-35-31(34)27-15-9-6-10-16-27/h5-10,13-16,18-19,21,23-24,28,33H,11-12,17,20,22H2,1-4H3
InChIKeyNTPQAOJRSQQJSZ-UHFFFAOYSA-N
XLogP7.17
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.66
LogP ≤ 57.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-benzoyloxy-3-[3-[di(propan-2-yl)amino]-1-phenylpropyl]phenyl]methyl benzoate;hydrochloride
CID 159684512
[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxyphenyl]methyl 2-hydroxy-2-phenylacetate
CID 69343214
4-[[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxyphenyl]methoxy]-2-hydroxy-4-oxobutanoic acid
CID 118107967
2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-ethylphenol
CID 22677023
2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(propan-2-yloxymethyl)phenol
CID 22735213
[2-[5-[di(propan-2-yl)amino]-1-phenylpentyl]-4-(hydroxymethyl)phenyl] carbamate
CID 174400711
lithium;alumane;2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenol;hydride;methyl 3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxybenzoate
CID 159737398
4-[2-[di(propan-2-yl)amino]ethyl]-2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]phenol;hydrochloride
CID 18357394
(3R)-2,3-dihydroxybutanedioic acid;2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenol
CID 91809622
[4-acetyloxy-3-[3-[di(propan-2-yl)amino]-1-phenylpropyl]phenyl]methyl acetate
CID 54447009
(2R)-2-acetyloxy-2-phenylacetic acid;2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenol
CID 86680237
2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenol;(E)-3-formyloxyprop-2-enoic acid
CID 157342055

Frequently Asked Questions

What is the IUPAC name of [3-[5-[di(propan-2-yl)amino]-1-phenylpentyl]-4-hydroxyphenyl]methyl benzoate?
The IUPAC name of [3-[5-[di(propan-2-yl)amino]-1-phenylpentyl]-4-hydroxyphenyl]methyl benzoate (CID 151257385) is [3-[5-[di(propan-2-yl)amino]-1-phenylpentyl]-4-hydroxyphenyl]methyl benzoate.
What is the SMILES notation for [3-[5-[di(propan-2-yl)amino]-1-phenylpentyl]-4-hydroxyphenyl]methyl benzoate?
The canonical SMILES for [3-[5-[di(propan-2-yl)amino]-1-phenylpentyl]-4-hydroxyphenyl]methyl benzoate is CC(C)N(CCCCC(c1ccccc1)c1cc(COC(=O)c2ccccc2)ccc1O)C(C)C.
What is the InChIKey of [3-[5-[di(propan-2-yl)amino]-1-phenylpentyl]-4-hydroxyphenyl]methyl benzoate?
The InChIKey is NTPQAOJRSQQJSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39NO3/c1-23(2)32(24(3)4)20-12-11-17-28(26-13-7-5-8-14-26)29-21-25(18-19-30(29)33)22-35-31(34)27-15-9-6-10-16-27/h5-10,13-16,18-19,21,23-24,28,33H,11-12,17,20,22H2,1-4H3.
What are the key properties of [3-[5-[di(propan-2-yl)amino]-1-phenylpentyl]-4-hydroxyphenyl]methyl benzoate?
[3-[5-[di(propan-2-yl)amino]-1-phenylpentyl]-4-hydroxyphenyl]methyl benzoate has a molecular weight of 473.66 g/mol, XLogP of 7.17, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-[di(propan-2-yl)amino]-1-phenylpentyl]-4-hydroxyphenyl]methyl benzoate is sourced from PubChem (CID 151257385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).