methyl 4-[4,8-bis(4-dodecoxyphenyl)-2-(4-methoxycarbonylphenyl)-[1,3]oxazolo[5,4-f][1,3]benzoxazol-6-yl]benzoate

C60H72N2O8 — CID 102149340

IUPACmethyl 4-[4,8-bis(4-dodecoxyphenyl)-2-(4-methoxycarbonylphenyl)-[1,3]oxazolo[5,4-f][1,3]benzoxazol-6-yl]benzoate
SMILESCCCCCCCCCCCCOc1ccc(-c2c3nc(-c4ccc(C(=O)OC)cc4)oc3c(-c3ccc(OCCCCCCCCCCCC)cc3)c3nc(-c4ccc(C(=O)OC)cc4)oc23)cc1
InChIInChI=1S/C60H72N2O8/c1-5-7-9-11-13-15-17-19-21-23-41-67-49-37-33-43(34-38-49)51-53-56(70-57(61-53)45-25-29-47(30-26-45)59(63)65-3)52(54-55(51)69-58(62-54)46-27-31-48(32-28-46)60(64)66-4)44-35-39-50(40-36-44)68-42-24-22-20-18-16-14-12-10-8-6-2/h25-40H,5-24,41-42H2,1-4H3
InChIKeyAHNDVLGPLNFAPI-UHFFFAOYSA-N
MW949.24 g/mol
LogP16.81
Rot. Bonds30

About methyl 4-[4,8-bis(4-dodecoxyphenyl)-2-(4-methoxycarbonylphenyl)-[1,3]oxazolo[5,4-f][1,3]benzoxazol-6-yl]benzoate

methyl 4-[4,8-bis(4-dodecoxyphenyl)-2-(4-methoxycarbonylphenyl)-[1,3]oxazolo[5,4-f][1,3]benzoxazol-6-yl]benzoate (PubChem CID 102149340) has the molecular formula C60H72N2O8 and a molecular weight of 949.24 g/mol. Its IUPAC name is methyl 4-[4,8-bis(4-dodecoxyphenyl)-2-(4-methoxycarbonylphenyl)-[1,3]oxazolo[5,4-f][1,3]benzoxazol-6-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4,8-bis(4-dodecoxyphenyl)-2-(4-methoxycarbonylphenyl)-[1,3]oxazolo[5,4-f][1,3]benzoxazol-6-yl]benzoate
PubChem CID102149340
Molecular FormulaC60H72N2O8
Molecular Weight949.24 g/mol
Exact Mass948.53
IUPAC Namemethyl 4-[4,8-bis(4-dodecoxyphenyl)-2-(4-methoxycarbonylphenyl)-[1,3]oxazolo[5,4-f][1,3]benzoxazol-6-yl]benzoate
SMILESCCCCCCCCCCCCOc1ccc(-c2c3nc(-c4ccc(C(=O)OC)cc4)oc3c(-c3ccc(OCCCCCCCCCCCC)cc3)c3nc(-c4ccc(C(=O)OC)cc4)oc23)cc1
InChIInChI=1S/C60H72N2O8/c1-5-7-9-11-13-15-17-19-21-23-41-67-49-37-33-43(34-38-49)51-53-56(70-57(61-53)45-25-29-47(30-26-45)59(63)65-3)52(54-55(51)69-58(62-54)46-27-31-48(32-28-46)60(64)66-4)44-35-39-50(40-36-44)68-42-24-22-20-18-16-14-12-10-8-6-2/h25-40H,5-24,41-42H2,1-4H3
InChIKeyAHNDVLGPLNFAPI-UHFFFAOYSA-N
XLogP16.81
TPSA123.12 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds30
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500949.24
LogP ≤ 516.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl 4-[4,8-bis(4-dodecoxyphenyl)-2-(4-methoxycarbonylphenyl)-[1,3]oxazolo[5,4-f][1,3]benzoxazol-6-yl]benzoate 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

4,8-bis(4-dodecoxyphenyl)-2,6-diphenyl-[1,3]oxazolo[5,4-f][1,3]benzoxazole
CID 101247000
methyl 4-[4-[(Z)-octadec-9-enoxy]phenyl]benzoate
CID 70012153
methyl 4-[4-[2-(4-pentoxyphenyl)ethynyl]phenyl]benzoate
CID 10023794
methyl 4-[5-(4-octoxyphenyl)-1,3,4-thiadiazol-2-yl]benzoate
CID 21182349
[4-[5-[4-(4-octoxybenzoyl)oxyphenyl]-1,3,4-oxadiazol-2-yl]phenyl] 4-octoxybenzoate
CID 102447911
octyl 4-[5-[4-(4-decoxyphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoate
CID 102137833
[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-(4-hexoxyphenyl)phenyl] 4-decoxybenzoate
CID 59933307
methyl 4-[4-(8-bromooctoxy)phenyl]benzoate
CID 21182253
[4-[5-[4-(4-decoxybenzoyl)oxyphenyl]-1,2,4-oxadiazol-3-yl]phenyl] 4-decoxybenzoate
CID 132607487
[4-[5-[4-(4-nonoxybenzoyl)oxyphenyl]-1,2,4-oxadiazol-3-yl]phenyl] 4-nonoxybenzoate
CID 101493245

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4,8-bis(4-dodecoxyphenyl)-2-(4-methoxycarbonylphenyl)-[1,3]oxazolo[5,4-f][1,3]benzoxazol-6-yl]benzoate?
The IUPAC name of methyl 4-[4,8-bis(4-dodecoxyphenyl)-2-(4-methoxycarbonylphenyl)-[1,3]oxazolo[5,4-f][1,3]benzoxazol-6-yl]benzoate (CID 102149340) is methyl 4-[4,8-bis(4-dodecoxyphenyl)-2-(4-methoxycarbonylphenyl)-[1,3]oxazolo[5,4-f][1,3]benzoxazol-6-yl]benzoate.
What is the SMILES notation for methyl 4-[4,8-bis(4-dodecoxyphenyl)-2-(4-methoxycarbonylphenyl)-[1,3]oxazolo[5,4-f][1,3]benzoxazol-6-yl]benzoate?
The canonical SMILES for methyl 4-[4,8-bis(4-dodecoxyphenyl)-2-(4-methoxycarbonylphenyl)-[1,3]oxazolo[5,4-f][1,3]benzoxazol-6-yl]benzoate is CCCCCCCCCCCCOc1ccc(-c2c3nc(-c4ccc(C(=O)OC)cc4)oc3c(-c3ccc(OCCCCCCCCCCCC)cc3)c3nc(-c4ccc(C(=O)OC)cc4)oc23)cc1.
What is the InChIKey of methyl 4-[4,8-bis(4-dodecoxyphenyl)-2-(4-methoxycarbonylphenyl)-[1,3]oxazolo[5,4-f][1,3]benzoxazol-6-yl]benzoate?
The InChIKey is AHNDVLGPLNFAPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H72N2O8/c1-5-7-9-11-13-15-17-19-21-23-41-67-49-37-33-43(34-38-49)51-53-56(70-57(61-53)45-25-29-47(30-26-45)59(63)65-3)52(54-55(51)69-58(62-54)46-27-31-48(32-28-46)60(64)66-4)44-35-39-50(40-36-44)68-42-24-22-20-18-16-14-12-10-8-6-2/h25-40H,5-24,41-42H2,1-4H3.
What are the key properties of methyl 4-[4,8-bis(4-dodecoxyphenyl)-2-(4-methoxycarbonylphenyl)-[1,3]oxazolo[5,4-f][1,3]benzoxazol-6-yl]benzoate?
methyl 4-[4,8-bis(4-dodecoxyphenyl)-2-(4-methoxycarbonylphenyl)-[1,3]oxazolo[5,4-f][1,3]benzoxazol-6-yl]benzoate has a molecular weight of 949.24 g/mol, XLogP of 16.81, 30 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4,8-bis(4-dodecoxyphenyl)-2-(4-methoxycarbonylphenyl)-[1,3]oxazolo[5,4-f][1,3]benzoxazol-6-yl]benzoate is sourced from PubChem (CID 102149340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).