methyl 4-[4-hexoxy-3,5-bis(4-methoxycarbonylphenyl)phenyl]benzoate

C36H36O7 — CID 118103021

IUPACmethyl 4-[4-hexoxy-3,5-bis(4-methoxycarbonylphenyl)phenyl]benzoate
SMILESCCCCCCOc1c(-c2ccc(C(=O)OC)cc2)cc(-c2ccc(C(=O)OC)cc2)cc1-c1ccc(C(=O)OC)cc1
InChIInChI=1S/C36H36O7/c1-5-6-7-8-21-43-33-31(25-11-17-28(18-12-25)35(38)41-3)22-30(24-9-15-27(16-10-24)34(37)40-2)23-32(33)26-13-19-29(20-14-26)36(39)42-4/h9-20,22-23H,5-8,21H2,1-4H3
InChIKeyBUNLBSCHYPZBQV-UHFFFAOYSA-N
MW580.68 g/mol
LogP8.01
Rot. Bonds12

About methyl 4-[4-hexoxy-3,5-bis(4-methoxycarbonylphenyl)phenyl]benzoate

methyl 4-[4-hexoxy-3,5-bis(4-methoxycarbonylphenyl)phenyl]benzoate (PubChem CID 118103021) has the molecular formula C36H36O7 and a molecular weight of 580.68 g/mol. Its IUPAC name is methyl 4-[4-hexoxy-3,5-bis(4-methoxycarbonylphenyl)phenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-hexoxy-3,5-bis(4-methoxycarbonylphenyl)phenyl]benzoate
PubChem CID118103021
Molecular FormulaC36H36O7
Molecular Weight580.68 g/mol
Exact Mass580.25
IUPAC Namemethyl 4-[4-hexoxy-3,5-bis(4-methoxycarbonylphenyl)phenyl]benzoate
SMILESCCCCCCOc1c(-c2ccc(C(=O)OC)cc2)cc(-c2ccc(C(=O)OC)cc2)cc1-c1ccc(C(=O)OC)cc1
InChIInChI=1S/C36H36O7/c1-5-6-7-8-21-43-33-31(25-11-17-28(18-12-25)35(38)41-3)22-30(24-9-15-27(16-10-24)34(37)40-2)23-32(33)26-13-19-29(20-14-26)36(39)42-4/h9-20,22-23H,5-8,21H2,1-4H3
InChIKeyBUNLBSCHYPZBQV-UHFFFAOYSA-N
XLogP8.01
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.68
LogP ≤ 58.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[2-hexoxy-3-(4-methoxycarbonylphenyl)-5-(4-methylphenyl)phenyl]benzoate
CID 118119633
methyl 4-[4-[(Z)-octadec-9-enoxy]phenyl]benzoate
CID 70012153
methyl 4-[4-[2-(4-pentoxyphenyl)ethynyl]phenyl]benzoate
CID 10023794
hexadecyl 4-(4-hexadecoxycarbonylphenyl)benzoate
CID 3498087
hexane;methyl 4-methylbenzoate
CID 143689226
[4-[4-[4-[4-(3,4,5-tridodecoxybenzoyl)oxyphenyl]phenoxy]carbonylphenyl]phenyl] 3,4,5-tridodecoxybenzoate
CID 101268924
methane;1-O-methyl 4-O-pentyl benzene-1,4-dicarboxylate
CID 158882283
methyl 4-amino-3-octoxybenzoate
CID 15434652
methyl 4-amino-3-nonoxybenzoate
CID 43380216
methyl 3-pentadecoxy-5-undecoxybenzoate
CID 166142932
methyl 3,5-di(nonoxy)benzoate
CID 69305989
tetramethyl 9,10-didodecoxyanthracene-2,3,6,7-tetracarboxylate
CID 2747939

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-hexoxy-3,5-bis(4-methoxycarbonylphenyl)phenyl]benzoate?
The IUPAC name of methyl 4-[4-hexoxy-3,5-bis(4-methoxycarbonylphenyl)phenyl]benzoate (CID 118103021) is methyl 4-[4-hexoxy-3,5-bis(4-methoxycarbonylphenyl)phenyl]benzoate.
What is the SMILES notation for methyl 4-[4-hexoxy-3,5-bis(4-methoxycarbonylphenyl)phenyl]benzoate?
The canonical SMILES for methyl 4-[4-hexoxy-3,5-bis(4-methoxycarbonylphenyl)phenyl]benzoate is CCCCCCOc1c(-c2ccc(C(=O)OC)cc2)cc(-c2ccc(C(=O)OC)cc2)cc1-c1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[4-hexoxy-3,5-bis(4-methoxycarbonylphenyl)phenyl]benzoate?
The InChIKey is BUNLBSCHYPZBQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36O7/c1-5-6-7-8-21-43-33-31(25-11-17-28(18-12-25)35(38)41-3)22-30(24-9-15-27(16-10-24)34(37)40-2)23-32(33)26-13-19-29(20-14-26)36(39)42-4/h9-20,22-23H,5-8,21H2,1-4H3.
What are the key properties of methyl 4-[4-hexoxy-3,5-bis(4-methoxycarbonylphenyl)phenyl]benzoate?
methyl 4-[4-hexoxy-3,5-bis(4-methoxycarbonylphenyl)phenyl]benzoate has a molecular weight of 580.68 g/mol, XLogP of 8.01, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-hexoxy-3,5-bis(4-methoxycarbonylphenyl)phenyl]benzoate is sourced from PubChem (CID 118103021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).