(4-octoxyphenyl) 4-[4-[(2R,3S)-4-methoxy-3-methylbutan-2-yl]oxyphenyl]benzoate

C33H42O5 — CID 15065665

IUPAC(4-octoxyphenyl) 4-[4-[(2R,3S)-4-methoxy-3-methylbutan-2-yl]oxyphenyl]benzoate
SMILESCCCCCCCCOc1ccc(OC(=O)c2ccc(-c3ccc(O[C@H](C)[C@@H](C)COC)cc3)cc2)cc1
InChIInChI=1S/C33H42O5/c1-5-6-7-8-9-10-23-36-30-19-21-32(22-20-30)38-33(34)29-13-11-27(12-14-29)28-15-17-31(18-16-28)37-26(3)25(2)24-35-4/h11-22,25-26H,5-10,23-24H2,1-4H3/t25-,26+/m0/s1
InChIKeyDYBNFMYCZRSLMM-IZZNHLLZSA-N
MW518.69 g/mol
LogP8.36
Rot. Bonds16

About (4-octoxyphenyl) 4-[4-[(2R,3S)-4-methoxy-3-methylbutan-2-yl]oxyphenyl]benzoate

(4-octoxyphenyl) 4-[4-[(2R,3S)-4-methoxy-3-methylbutan-2-yl]oxyphenyl]benzoate (PubChem CID 15065665) has the molecular formula C33H42O5 and a molecular weight of 518.69 g/mol. Its IUPAC name is (4-octoxyphenyl) 4-[4-[(2R,3S)-4-methoxy-3-methylbutan-2-yl]oxyphenyl]benzoate.

Molecular Properties

Compound Name(4-octoxyphenyl) 4-[4-[(2R,3S)-4-methoxy-3-methylbutan-2-yl]oxyphenyl]benzoate
PubChem CID15065665
Molecular FormulaC33H42O5
Molecular Weight518.69 g/mol
Exact Mass518.30
IUPAC Name(4-octoxyphenyl) 4-[4-[(2R,3S)-4-methoxy-3-methylbutan-2-yl]oxyphenyl]benzoate
SMILESCCCCCCCCOc1ccc(OC(=O)c2ccc(-c3ccc(O[C@H](C)[C@@H](C)COC)cc3)cc2)cc1
InChIInChI=1S/C33H42O5/c1-5-6-7-8-9-10-23-36-30-19-21-32(22-20-30)38-33(34)29-13-11-27(12-14-29)28-15-17-31(18-16-28)37-26(3)25(2)24-35-4/h11-22,25-26H,5-10,23-24H2,1-4H3/t25-,26+/m0/s1
InChIKeyDYBNFMYCZRSLMM-IZZNHLLZSA-N
XLogP8.36
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.69
LogP ≤ 58.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-hexoxyphenyl)phenyl] 4-decoxybenzoate
CID 59933307
[4-[5-[4-[4-(4-tetradecoxyphenyl)benzoyl]oxyphenoxy]pentoxy]phenyl] 4-(4-tetradecoxyphenyl)benzoate
CID 122380528
(4-nonoxyphenyl) 4-(4-octoxyphenyl)benzoate
CID 23172652
(4-pentoxyphenyl) 4-[4-[(2S)-octan-2-yl]oxyphenyl]benzoate
CID 14669785
[4-(4-octoxyphenyl)phenyl] 4-octan-2-yloxybenzoate
CID 14669812
(2R)-2-[4-[4-(4-octoxyphenyl)benzoyl]oxyphenoxy]propanoate
CID 18637919
(4-octoxyphenyl) 4-[4-(1-hexoxy-1-oxopropan-2-yl)oxyphenyl]benzoate
CID 14419460
2-methylbutyl 4-[4-(4-octoxybenzoyl)oxyphenyl]benzoate
CID 15752010
[4-[4-[1-(2-methylbutoxy)-1-oxopropan-2-yl]oxyphenyl]phenyl] 4-decoxybenzoate
CID 101003152
(4-pentoxyphenyl) 4-hexoxybenzoate
CID 86218202
(4-hexoxyphenyl) 4-nonoxybenzoate
CID 14993431
(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037

Frequently Asked Questions

What is the IUPAC name of (4-octoxyphenyl) 4-[4-[(2R,3S)-4-methoxy-3-methylbutan-2-yl]oxyphenyl]benzoate?
The IUPAC name of (4-octoxyphenyl) 4-[4-[(2R,3S)-4-methoxy-3-methylbutan-2-yl]oxyphenyl]benzoate (CID 15065665) is (4-octoxyphenyl) 4-[4-[(2R,3S)-4-methoxy-3-methylbutan-2-yl]oxyphenyl]benzoate.
What is the SMILES notation for (4-octoxyphenyl) 4-[4-[(2R,3S)-4-methoxy-3-methylbutan-2-yl]oxyphenyl]benzoate?
The canonical SMILES for (4-octoxyphenyl) 4-[4-[(2R,3S)-4-methoxy-3-methylbutan-2-yl]oxyphenyl]benzoate is CCCCCCCCOc1ccc(OC(=O)c2ccc(-c3ccc(O[C@H](C)[C@@H](C)COC)cc3)cc2)cc1.
What is the InChIKey of (4-octoxyphenyl) 4-[4-[(2R,3S)-4-methoxy-3-methylbutan-2-yl]oxyphenyl]benzoate?
The InChIKey is DYBNFMYCZRSLMM-IZZNHLLZSA-N. The full InChI is InChI=1S/C33H42O5/c1-5-6-7-8-9-10-23-36-30-19-21-32(22-20-30)38-33(34)29-13-11-27(12-14-29)28-15-17-31(18-16-28)37-26(3)25(2)24-35-4/h11-22,25-26H,5-10,23-24H2,1-4H3/t25-,26+/m0/s1.
What are the key properties of (4-octoxyphenyl) 4-[4-[(2R,3S)-4-methoxy-3-methylbutan-2-yl]oxyphenyl]benzoate?
(4-octoxyphenyl) 4-[4-[(2R,3S)-4-methoxy-3-methylbutan-2-yl]oxyphenyl]benzoate has a molecular weight of 518.69 g/mol, XLogP of 8.36, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-octoxyphenyl) 4-[4-[(2R,3S)-4-methoxy-3-methylbutan-2-yl]oxyphenyl]benzoate is sourced from PubChem (CID 15065665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).