methyl 3-[4-[(1S)-1-(6-phenylhexoxy)heptyl]phenyl]benzoate

C33H42O3 — CID 123697326

IUPACmethyl 3-[4-[(1S)-1-(6-phenylhexoxy)heptyl]phenyl]benzoate
SMILESCCCCCC[C@H](OCCCCCCc1ccccc1)c1ccc(-c2cccc(C(=O)OC)c2)cc1
InChIInChI=1S/C33H42O3/c1-3-4-5-12-20-32(36-25-13-7-6-9-15-27-16-10-8-11-17-27)29-23-21-28(22-24-29)30-18-14-19-31(26-30)33(34)35-2/h8,10-11,14,16-19,21-24,26,32H,3-7,9,12-13,15,20,25H2,1-2H3/t32-/m0/s1
InChIKeyOYEIEJVYAVIJGI-YTTGMZPUSA-N
MW486.70 g/mol
LogP8.97
Rot. Bonds16

About methyl 3-[4-[(1S)-1-(6-phenylhexoxy)heptyl]phenyl]benzoate

methyl 3-[4-[(1S)-1-(6-phenylhexoxy)heptyl]phenyl]benzoate (PubChem CID 123697326) has the molecular formula C33H42O3 and a molecular weight of 486.70 g/mol. Its IUPAC name is methyl 3-[4-[(1S)-1-(6-phenylhexoxy)heptyl]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[4-[(1S)-1-(6-phenylhexoxy)heptyl]phenyl]benzoate
PubChem CID123697326
Molecular FormulaC33H42O3
Molecular Weight486.70 g/mol
Exact Mass486.31
IUPAC Namemethyl 3-[4-[(1S)-1-(6-phenylhexoxy)heptyl]phenyl]benzoate
SMILESCCCCCC[C@H](OCCCCCCc1ccccc1)c1ccc(-c2cccc(C(=O)OC)c2)cc1
InChIInChI=1S/C33H42O3/c1-3-4-5-12-20-32(36-25-13-7-6-9-15-27-16-10-8-11-17-27)29-23-21-28(22-24-29)30-18-14-19-31(26-30)33(34)35-2/h8,10-11,14,16-19,21-24,26,32H,3-7,9,12-13,15,20,25H2,1-2H3/t32-/m0/s1
InChIKeyOYEIEJVYAVIJGI-YTTGMZPUSA-N
XLogP8.97
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.70
LogP ≤ 58.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-dodecoxyhexylbenzene
CID 174774790
3-(4-butylphenyl)benzoic acid
CID 2757303
[(1R)-1-phenylpropyl] 4-(4-pentylphenyl)benzoate
CID 70857426
methyl 4-[3-(4-hexylphenyl)-3-oxopropanoyl]benzoate
CID 58428312
1-octyl-4-phenylbenzene;4-(1,1,1-trifluorooctan-2-yloxycarbonyl)benzoic acid
CID 67797801
dimethyl 5-(6-phenylhexoxy)benzene-1,3-dicarboxylate
CID 19930284
4-phenylbutyl 2-heptylundecanoate
CID 129279311
1-(3-butoxyphenyl)-3-[4-(4-dodecylphenyl)phenyl]propane-1,3-dione
CID 10745023
methyl 4-methyl-3-(4-pentylphenyl)benzoate
CID 157124808
hexyl 4-(4-heptylphenyl)benzoate
CID 70501068
methyl 3-octoxybenzoate
CID 72706029
[4-[4-[3-[4-(4-hexadecylbenzoyl)oxybenzoyl]oxybenzoyl]oxyphenyl]phenyl] 3-[4-(4-hexadecylbenzoyl)oxybenzoyl]oxybenzoate
CID 102582683

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[(1S)-1-(6-phenylhexoxy)heptyl]phenyl]benzoate?
The IUPAC name of methyl 3-[4-[(1S)-1-(6-phenylhexoxy)heptyl]phenyl]benzoate (CID 123697326) is methyl 3-[4-[(1S)-1-(6-phenylhexoxy)heptyl]phenyl]benzoate.
What is the SMILES notation for methyl 3-[4-[(1S)-1-(6-phenylhexoxy)heptyl]phenyl]benzoate?
The canonical SMILES for methyl 3-[4-[(1S)-1-(6-phenylhexoxy)heptyl]phenyl]benzoate is CCCCCC[C@H](OCCCCCCc1ccccc1)c1ccc(-c2cccc(C(=O)OC)c2)cc1.
What is the InChIKey of methyl 3-[4-[(1S)-1-(6-phenylhexoxy)heptyl]phenyl]benzoate?
The InChIKey is OYEIEJVYAVIJGI-YTTGMZPUSA-N. The full InChI is InChI=1S/C33H42O3/c1-3-4-5-12-20-32(36-25-13-7-6-9-15-27-16-10-8-11-17-27)29-23-21-28(22-24-29)30-18-14-19-31(26-30)33(34)35-2/h8,10-11,14,16-19,21-24,26,32H,3-7,9,12-13,15,20,25H2,1-2H3/t32-/m0/s1.
What are the key properties of methyl 3-[4-[(1S)-1-(6-phenylhexoxy)heptyl]phenyl]benzoate?
methyl 3-[4-[(1S)-1-(6-phenylhexoxy)heptyl]phenyl]benzoate has a molecular weight of 486.70 g/mol, XLogP of 8.97, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[(1S)-1-(6-phenylhexoxy)heptyl]phenyl]benzoate is sourced from PubChem (CID 123697326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).