[4-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]phenyl] 3-[[5-[4-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]phenoxy]carbonyl-2-octoxyphenyl]methyl]-4-octoxybenzoate

C73H92O10 — CID 102507423

IUPAC[4-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]phenyl] 3-[[5-[4-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]phenoxy]carbonyl-2-octoxyphenyl]methyl]-4-octoxybenzoate
SMILESCCCCCCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(C(=O)O[C@H](C)CCCCCC)cc3)cc2)cc1Cc1cc(C(=O)Oc2ccc(-c3ccc(C(=O)O[C@H](C)CCCCCC)cc3)cc2)ccc1OCCCCCCCC
InChIInChI=1S/C73H92O10/c1-7-11-15-19-21-25-49-78-68-47-41-62(72(76)82-66-43-37-58(38-44-66)56-29-33-60(34-30-56)70(74)80-54(5)27-23-17-13-9-3)51-64(68)53-65-52-63(42-48-69(65)79-50-26-22-20-16-12-8-2)73(77)83-67-45-39-59(40-46-67)57-31-35-61(36-32-57)71(75)81-55(6)28-24-18-14-10-4/h29-48,51-52,54-55H,7-28,49-50,53H2,1-6H3/t54-,55-/m1/s1
InChIKeyBDVKHPCZCRQCLW-RMLGUUAGSA-N
MW1129.53 g/mol
LogP19.56
Rot. Bonds38

About [4-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]phenyl] 3-[[5-[4-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]phenoxy]carbonyl-2-octoxyphenyl]methyl]-4-octoxybenzoate

[4-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]phenyl] 3-[[5-[4-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]phenoxy]carbonyl-2-octoxyphenyl]methyl]-4-octoxybenzoate (PubChem CID 102507423) has the molecular formula C73H92O10 and a molecular weight of 1129.53 g/mol. Its IUPAC name is [4-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]phenyl] 3-[[5-[4-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]phenoxy]carbonyl-2-octoxyphenyl]methyl]-4-octoxybenzoate.

Molecular Properties

Compound Name[4-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]phenyl] 3-[[5-[4-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]phenoxy]carbonyl-2-octoxyphenyl]methyl]-4-octoxybenzoate
PubChem CID102507423
Molecular FormulaC73H92O10
Molecular Weight1129.53 g/mol
Exact Mass1128.67
IUPAC Name[4-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]phenyl] 3-[[5-[4-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]phenoxy]carbonyl-2-octoxyphenyl]methyl]-4-octoxybenzoate
SMILESCCCCCCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(C(=O)O[C@H](C)CCCCCC)cc3)cc2)cc1Cc1cc(C(=O)Oc2ccc(-c3ccc(C(=O)O[C@H](C)CCCCCC)cc3)cc2)ccc1OCCCCCCCC
InChIInChI=1S/C73H92O10/c1-7-11-15-19-21-25-49-78-68-47-41-62(72(76)82-66-43-37-58(38-44-66)56-29-33-60(34-30-56)70(74)80-54(5)27-23-17-13-9-3)51-64(68)53-65-52-63(42-48-69(65)79-50-26-22-20-16-12-8-2)73(77)83-67-45-39-59(40-46-67)57-31-35-61(36-32-57)71(75)81-55(6)28-24-18-14-10-4/h29-48,51-52,54-55H,7-28,49-50,53H2,1-6H3/t54-,55-/m1/s1
InChIKeyBDVKHPCZCRQCLW-RMLGUUAGSA-N
XLogP19.56
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds38
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001129.53
LogP ≤ 519.56
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 [4-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]phenyl] 3-[[5-[4-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]phenoxy]carbonyl-2-octoxyphenyl]methyl]-4-octoxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-(4-octan-2-yloxycarbonylphenyl)phenyl] 3-chloro-4-tetradecoxybenzoate
CID 101068006
[(2S)-octan-2-yl] 4-[4-[4-[9-[4-[4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]phenoxy]carbonylphenoxy]nonoxy]benzoyl]oxyphenyl]benzoate
CID 101213616
[4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-(4-hexoxyphenyl)benzoate
CID 102103966
[2-fluoro-4-[4-[(2R)-octan-2-yl]oxycarbonylphenoxy]carbonylphenyl] 3-fluoro-4-tetradecoxybenzoate
CID 101087996
[2-fluoro-4-[4-[(2R)-octan-2-yl]oxycarbonylphenoxy]carbonylphenyl] 3-fluoro-4-undecoxybenzoate
CID 101087991
[4-(4-octan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-undecoxybenzoate
CID 100920136
[4-(4-octan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-octoxybenzoate
CID 100920133
[(2R)-octan-2-yl] 6-[4-(4-octoxyphenyl)benzoyl]oxynaphthalene-2-carboxylate
CID 101172480
octan-2-yl 4-(4-octoxyphenyl)benzoate
CID 14548828
bis[4-[4-(4-decan-2-yloxycarbonylphenyl)phenoxy]carbonyl-2-methoxyphenyl] hexanedioate
CID 139709823
(4-octan-2-yloxycarbonylphenyl) 4-(4-methoxyphenyl)benzoate
CID 54071970
[4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]phenyl] 3-fluoro-4-(2-octoxypropanoyloxy)benzoate
CID 67828715

Frequently Asked Questions

What is the IUPAC name of [4-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]phenyl] 3-[[5-[4-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]phenoxy]carbonyl-2-octoxyphenyl]methyl]-4-octoxybenzoate?
The IUPAC name of [4-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]phenyl] 3-[[5-[4-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]phenoxy]carbonyl-2-octoxyphenyl]methyl]-4-octoxybenzoate (CID 102507423) is [4-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]phenyl] 3-[[5-[4-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]phenoxy]carbonyl-2-octoxyphenyl]methyl]-4-octoxybenzoate.
What is the SMILES notation for [4-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]phenyl] 3-[[5-[4-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]phenoxy]carbonyl-2-octoxyphenyl]methyl]-4-octoxybenzoate?
The canonical SMILES for [4-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]phenyl] 3-[[5-[4-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]phenoxy]carbonyl-2-octoxyphenyl]methyl]-4-octoxybenzoate is CCCCCCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(C(=O)O[C@H](C)CCCCCC)cc3)cc2)cc1Cc1cc(C(=O)Oc2ccc(-c3ccc(C(=O)O[C@H](C)CCCCCC)cc3)cc2)ccc1OCCCCCCCC.
What is the InChIKey of [4-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]phenyl] 3-[[5-[4-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]phenoxy]carbonyl-2-octoxyphenyl]methyl]-4-octoxybenzoate?
The InChIKey is BDVKHPCZCRQCLW-RMLGUUAGSA-N. The full InChI is InChI=1S/C73H92O10/c1-7-11-15-19-21-25-49-78-68-47-41-62(72(76)82-66-43-37-58(38-44-66)56-29-33-60(34-30-56)70(74)80-54(5)27-23-17-13-9-3)51-64(68)53-65-52-63(42-48-69(65)79-50-26-22-20-16-12-8-2)73(77)83-67-45-39-59(40-46-67)57-31-35-61(36-32-57)71(75)81-55(6)28-24-18-14-10-4/h29-48,51-52,54-55H,7-28,49-50,53H2,1-6H3/t54-,55-/m1/s1.
What are the key properties of [4-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]phenyl] 3-[[5-[4-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]phenoxy]carbonyl-2-octoxyphenyl]methyl]-4-octoxybenzoate?
[4-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]phenyl] 3-[[5-[4-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]phenoxy]carbonyl-2-octoxyphenyl]methyl]-4-octoxybenzoate has a molecular weight of 1129.53 g/mol, XLogP of 19.56, 38 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]phenyl] 3-[[5-[4-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]phenoxy]carbonyl-2-octoxyphenyl]methyl]-4-octoxybenzoate is sourced from PubChem (CID 102507423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).