[(2S)-2-methylbutyl] 4-[4-[4-[4-[4-[4-[4-[(2S)-2-methylbutoxy]carbonylphenyl]phenoxy]carbonylphenoxy]butoxy]benzoyl]oxyphenyl]benzoate

C54H54O10 — CID 101015406

IUPAC[(2S)-2-methylbutyl] 4-[4-[4-[4-[4-[4-[4-[(2S)-2-methylbutoxy]carbonylphenyl]phenoxy]carbonylphenoxy]butoxy]benzoyl]oxyphenyl]benzoate
SMILESCC[C@H](C)COC(=O)c1ccc(-c2ccc(OC(=O)c3ccc(OCCCCOc4ccc(C(=O)Oc5ccc(-c6ccc(C(=O)OC[C@@H](C)CC)cc6)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C54H54O10/c1-5-37(3)35-61-51(55)43-13-9-39(10-14-43)41-17-29-49(30-18-41)63-53(57)45-21-25-47(26-22-45)59-33-7-8-34-60-48-27-23-46(24-28-48)54(58)64-50-31-19-42(20-32-50)40-11-15-44(16-12-40)52(56)62-36-38(4)6-2/h9-32,37-38H,5-8,33-36H2,1-4H3/t37-,38-/m0/s1
InChIKeyUSJXCTNYOMQURO-UWXQCODUSA-N
MW863.02 g/mol
LogP12.10
Rot. Bonds21

About [(2S)-2-methylbutyl] 4-[4-[4-[4-[4-[4-[4-[(2S)-2-methylbutoxy]carbonylphenyl]phenoxy]carbonylphenoxy]butoxy]benzoyl]oxyphenyl]benzoate

[(2S)-2-methylbutyl] 4-[4-[4-[4-[4-[4-[4-[(2S)-2-methylbutoxy]carbonylphenyl]phenoxy]carbonylphenoxy]butoxy]benzoyl]oxyphenyl]benzoate (PubChem CID 101015406) has the molecular formula C54H54O10 and a molecular weight of 863.02 g/mol. Its IUPAC name is [(2S)-2-methylbutyl] 4-[4-[4-[4-[4-[4-[4-[(2S)-2-methylbutoxy]carbonylphenyl]phenoxy]carbonylphenoxy]butoxy]benzoyl]oxyphenyl]benzoate.

Molecular Properties

Compound Name[(2S)-2-methylbutyl] 4-[4-[4-[4-[4-[4-[4-[(2S)-2-methylbutoxy]carbonylphenyl]phenoxy]carbonylphenoxy]butoxy]benzoyl]oxyphenyl]benzoate
PubChem CID101015406
Molecular FormulaC54H54O10
Molecular Weight863.02 g/mol
Exact Mass862.37
IUPAC Name[(2S)-2-methylbutyl] 4-[4-[4-[4-[4-[4-[4-[(2S)-2-methylbutoxy]carbonylphenyl]phenoxy]carbonylphenoxy]butoxy]benzoyl]oxyphenyl]benzoate
SMILESCC[C@H](C)COC(=O)c1ccc(-c2ccc(OC(=O)c3ccc(OCCCCOc4ccc(C(=O)Oc5ccc(-c6ccc(C(=O)OC[C@@H](C)CC)cc6)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C54H54O10/c1-5-37(3)35-61-51(55)43-13-9-39(10-14-43)41-17-29-49(30-18-41)63-53(57)45-21-25-47(26-22-45)59-33-7-8-34-60-48-27-23-46(24-28-48)54(58)64-50-31-19-42(20-32-50)40-11-15-44(16-12-40)52(56)62-36-38(4)6-2/h9-32,37-38H,5-8,33-36H2,1-4H3/t37-,38-/m0/s1
InChIKeyUSJXCTNYOMQURO-UWXQCODUSA-N
XLogP12.10
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500863.02
LogP ≤ 512.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(2S)-2-methylbutyl] 4-[4-[4-[4-[4-[4-[4-[(2S)-2-methylbutoxy]carbonylphenyl]phenoxy]carbonylphenoxy]butoxy]benzoyl]oxyphenyl]benzoate with MolForge

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Related Compounds

2-methylbutyl 4-[4-(4-octoxybenzoyl)oxyphenyl]benzoate
CID 15752010
2-methylbutyl 4-(4-decoxyphenyl)benzoate
CID 86030946
2-methylbutyl 4-[4-[4-(4-prop-2-enoxyphenyl)benzoyl]oxyphenyl]benzoate
CID 19853401
[4-[1-(2-methylbutoxy)-1-oxopropan-2-yl]phenyl] 4-(4-octoxyphenyl)benzoate
CID 19863196
[4-[4-[1-(2-methylbutoxy)-1-oxopropan-2-yl]oxyphenyl]phenyl] 4-decoxybenzoate
CID 101003152
[4-(4-pentoxyphenyl)phenyl] 4-(3-methylpentoxy)benzoate
CID 20805392
[4-[1-[1-[1-[1-(2-methylbutoxy)-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-pentoxyphenyl)benzoate
CID 102071880
[4-[4-[(2S)-2-methylbutoxy]phenyl]phenyl] 4-hex-5-enoxybenzoate
CID 175207098
[4-(4-methylhexoxy)phenyl] 4-(4-hex-5-enoxyphenyl)benzoate
CID 67948224
(4-non-8-enoxyphenyl) 4-[4-(2-methylbutoxy)phenyl]benzoate
CID 67948267
[4-[4-(2-methylbutoxy)phenyl]phenyl] 4-dec-9-enoxybenzoate
CID 67948265
[4-[(4S)-4-methylhexoxy]phenyl] 4-(4-hex-5-enoxyphenyl)benzoate
CID 54538599

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-methylbutyl] 4-[4-[4-[4-[4-[4-[4-[(2S)-2-methylbutoxy]carbonylphenyl]phenoxy]carbonylphenoxy]butoxy]benzoyl]oxyphenyl]benzoate?
The IUPAC name of [(2S)-2-methylbutyl] 4-[4-[4-[4-[4-[4-[4-[(2S)-2-methylbutoxy]carbonylphenyl]phenoxy]carbonylphenoxy]butoxy]benzoyl]oxyphenyl]benzoate (CID 101015406) is [(2S)-2-methylbutyl] 4-[4-[4-[4-[4-[4-[4-[(2S)-2-methylbutoxy]carbonylphenyl]phenoxy]carbonylphenoxy]butoxy]benzoyl]oxyphenyl]benzoate.
What is the SMILES notation for [(2S)-2-methylbutyl] 4-[4-[4-[4-[4-[4-[4-[(2S)-2-methylbutoxy]carbonylphenyl]phenoxy]carbonylphenoxy]butoxy]benzoyl]oxyphenyl]benzoate?
The canonical SMILES for [(2S)-2-methylbutyl] 4-[4-[4-[4-[4-[4-[4-[(2S)-2-methylbutoxy]carbonylphenyl]phenoxy]carbonylphenoxy]butoxy]benzoyl]oxyphenyl]benzoate is CC[C@H](C)COC(=O)c1ccc(-c2ccc(OC(=O)c3ccc(OCCCCOc4ccc(C(=O)Oc5ccc(-c6ccc(C(=O)OC[C@@H](C)CC)cc6)cc5)cc4)cc3)cc2)cc1.
What is the InChIKey of [(2S)-2-methylbutyl] 4-[4-[4-[4-[4-[4-[4-[(2S)-2-methylbutoxy]carbonylphenyl]phenoxy]carbonylphenoxy]butoxy]benzoyl]oxyphenyl]benzoate?
The InChIKey is USJXCTNYOMQURO-UWXQCODUSA-N. The full InChI is InChI=1S/C54H54O10/c1-5-37(3)35-61-51(55)43-13-9-39(10-14-43)41-17-29-49(30-18-41)63-53(57)45-21-25-47(26-22-45)59-33-7-8-34-60-48-27-23-46(24-28-48)54(58)64-50-31-19-42(20-32-50)40-11-15-44(16-12-40)52(56)62-36-38(4)6-2/h9-32,37-38H,5-8,33-36H2,1-4H3/t37-,38-/m0/s1.
What are the key properties of [(2S)-2-methylbutyl] 4-[4-[4-[4-[4-[4-[4-[(2S)-2-methylbutoxy]carbonylphenyl]phenoxy]carbonylphenoxy]butoxy]benzoyl]oxyphenyl]benzoate?
[(2S)-2-methylbutyl] 4-[4-[4-[4-[4-[4-[4-[(2S)-2-methylbutoxy]carbonylphenyl]phenoxy]carbonylphenoxy]butoxy]benzoyl]oxyphenyl]benzoate has a molecular weight of 863.02 g/mol, XLogP of 12.10, 21 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-methylbutyl] 4-[4-[4-[4-[4-[4-[4-[(2S)-2-methylbutoxy]carbonylphenyl]phenoxy]carbonylphenoxy]butoxy]benzoyl]oxyphenyl]benzoate is sourced from PubChem (CID 101015406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).