1-O-[2-methoxy-4-[4-(4-octoxyphenyl)phenoxy]carbonylphenyl] 3-O-[2-methoxy-4-[4-(4-undec-10-enoxyphenyl)phenoxy]carbonylphenyl] benzene-1,3-dicarboxylate

C67H70O12 — CID 101381888

IUPAC1-O-[2-methoxy-4-[4-(4-octoxyphenyl)phenoxy]carbonylphenyl] 3-O-[2-methoxy-4-[4-(4-undec-10-enoxyphenyl)phenoxy]carbonylphenyl] benzene-1,3-dicarboxylate
SMILESC=CCCCCCCCCCOc1ccc(-c2ccc(OC(=O)c3ccc(OC(=O)c4cccc(C(=O)Oc5ccc(C(=O)Oc6ccc(-c7ccc(OCCCCCCCC)cc7)cc6)cc5OC)c4)c(OC)c3)cc2)cc1
InChIInChI=1S/C67H70O12/c1-5-7-9-11-13-14-15-17-19-44-75-57-35-25-49(26-36-57)51-29-39-59(40-30-51)77-65(69)55-32-42-61(63(47-55)73-4)79-67(71)53-22-20-21-52(45-53)66(70)78-60-41-31-54(46-62(60)72-3)64(68)76-58-37-27-50(28-38-58)48-23-33-56(34-24-48)74-43-18-16-12-10-8-6-2/h5,20-42,45-47H,1,6-19,43-44H2,2-4H3
InChIKeyAMVPMMZYKPPTLZ-UHFFFAOYSA-N
MW1067.28 g/mol
LogP16.34
Rot. Bonds31

About 1-O-[2-methoxy-4-[4-(4-octoxyphenyl)phenoxy]carbonylphenyl] 3-O-[2-methoxy-4-[4-(4-undec-10-enoxyphenyl)phenoxy]carbonylphenyl] benzene-1,3-dicarboxylate

1-O-[2-methoxy-4-[4-(4-octoxyphenyl)phenoxy]carbonylphenyl] 3-O-[2-methoxy-4-[4-(4-undec-10-enoxyphenyl)phenoxy]carbonylphenyl] benzene-1,3-dicarboxylate (PubChem CID 101381888) has the molecular formula C67H70O12 and a molecular weight of 1067.28 g/mol. Its IUPAC name is 1-O-[2-methoxy-4-[4-(4-octoxyphenyl)phenoxy]carbonylphenyl] 3-O-[2-methoxy-4-[4-(4-undec-10-enoxyphenyl)phenoxy]carbonylphenyl] benzene-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-[2-methoxy-4-[4-(4-octoxyphenyl)phenoxy]carbonylphenyl] 3-O-[2-methoxy-4-[4-(4-undec-10-enoxyphenyl)phenoxy]carbonylphenyl] benzene-1,3-dicarboxylate
PubChem CID101381888
Molecular FormulaC67H70O12
Molecular Weight1067.28 g/mol
Exact Mass1066.49
IUPAC Name1-O-[2-methoxy-4-[4-(4-octoxyphenyl)phenoxy]carbonylphenyl] 3-O-[2-methoxy-4-[4-(4-undec-10-enoxyphenyl)phenoxy]carbonylphenyl] benzene-1,3-dicarboxylate
SMILESC=CCCCCCCCCCOc1ccc(-c2ccc(OC(=O)c3ccc(OC(=O)c4cccc(C(=O)Oc5ccc(C(=O)Oc6ccc(-c7ccc(OCCCCCCCC)cc7)cc6)cc5OC)c4)c(OC)c3)cc2)cc1
InChIInChI=1S/C67H70O12/c1-5-7-9-11-13-14-15-17-19-44-75-57-35-25-49(26-36-57)51-29-39-59(40-30-51)77-65(69)55-32-42-61(63(47-55)73-4)79-67(71)53-22-20-21-52(45-53)66(70)78-60-41-31-54(46-62(60)72-3)64(68)76-58-37-27-50(28-38-58)48-23-33-56(34-24-48)74-43-18-16-12-10-8-6-2/h5,20-42,45-47H,1,6-19,43-44H2,2-4H3
InChIKeyAMVPMMZYKPPTLZ-UHFFFAOYSA-N
XLogP16.34
TPSA142.12 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds31
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001067.28
LogP ≤ 516.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 1-O-[2-methoxy-4-[4-(4-octoxyphenyl)phenoxy]carbonylphenyl] 3-O-[2-methoxy-4-[4-(4-undec-10-enoxyphenyl)phenoxy]carbonylphenyl] benzene-1,3-dicarboxylate 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-non-8-enoxyphenyl) 4-pentoxybenzoate
CID 54371747
(4-pentoxyphenyl) 4-undec-10-enoxybenzoate
CID 54431546
ethane;hept-1-ene;(4-hexoxyphenyl) 4-heptoxybenzoate
CID 142615529
[3-[4-(4-undec-10-enoxyphenyl)benzoyl]oxyphenyl] 4-(4-undec-10-enoxyphenyl)benzoate
CID 101351833
[3-[4-(4-dec-9-enoxyphenyl)benzoyl]oxyphenyl] 4-(4-dec-9-enoxyphenyl)benzoate
CID 101351837
(4-octylphenyl) 3-methoxy-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate
CID 90266004
(4-nonylphenyl) 3-methoxy-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate
CID 90265971
(4-octoxyphenyl) 4-[4-(2-decoxypropanoyloxy)benzoyl]oxy-3-methoxybenzoate
CID 102036430
[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
[3-[3-methoxy-4-[4-(4-undecylphenyl)benzoyl]oxybenzoyl]oxyphenyl] 3-methoxy-4-[4-(4-undecylphenyl)benzoyl]oxybenzoate
CID 102014294

Frequently Asked Questions

What is the IUPAC name of 1-O-[2-methoxy-4-[4-(4-octoxyphenyl)phenoxy]carbonylphenyl] 3-O-[2-methoxy-4-[4-(4-undec-10-enoxyphenyl)phenoxy]carbonylphenyl] benzene-1,3-dicarboxylate?
The IUPAC name of 1-O-[2-methoxy-4-[4-(4-octoxyphenyl)phenoxy]carbonylphenyl] 3-O-[2-methoxy-4-[4-(4-undec-10-enoxyphenyl)phenoxy]carbonylphenyl] benzene-1,3-dicarboxylate (CID 101381888) is 1-O-[2-methoxy-4-[4-(4-octoxyphenyl)phenoxy]carbonylphenyl] 3-O-[2-methoxy-4-[4-(4-undec-10-enoxyphenyl)phenoxy]carbonylphenyl] benzene-1,3-dicarboxylate.
What is the SMILES notation for 1-O-[2-methoxy-4-[4-(4-octoxyphenyl)phenoxy]carbonylphenyl] 3-O-[2-methoxy-4-[4-(4-undec-10-enoxyphenyl)phenoxy]carbonylphenyl] benzene-1,3-dicarboxylate?
The canonical SMILES for 1-O-[2-methoxy-4-[4-(4-octoxyphenyl)phenoxy]carbonylphenyl] 3-O-[2-methoxy-4-[4-(4-undec-10-enoxyphenyl)phenoxy]carbonylphenyl] benzene-1,3-dicarboxylate is C=CCCCCCCCCCOc1ccc(-c2ccc(OC(=O)c3ccc(OC(=O)c4cccc(C(=O)Oc5ccc(C(=O)Oc6ccc(-c7ccc(OCCCCCCCC)cc7)cc6)cc5OC)c4)c(OC)c3)cc2)cc1.
What is the InChIKey of 1-O-[2-methoxy-4-[4-(4-octoxyphenyl)phenoxy]carbonylphenyl] 3-O-[2-methoxy-4-[4-(4-undec-10-enoxyphenyl)phenoxy]carbonylphenyl] benzene-1,3-dicarboxylate?
The InChIKey is AMVPMMZYKPPTLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H70O12/c1-5-7-9-11-13-14-15-17-19-44-75-57-35-25-49(26-36-57)51-29-39-59(40-30-51)77-65(69)55-32-42-61(63(47-55)73-4)79-67(71)53-22-20-21-52(45-53)66(70)78-60-41-31-54(46-62(60)72-3)64(68)76-58-37-27-50(28-38-58)48-23-33-56(34-24-48)74-43-18-16-12-10-8-6-2/h5,20-42,45-47H,1,6-19,43-44H2,2-4H3.
What are the key properties of 1-O-[2-methoxy-4-[4-(4-octoxyphenyl)phenoxy]carbonylphenyl] 3-O-[2-methoxy-4-[4-(4-undec-10-enoxyphenyl)phenoxy]carbonylphenyl] benzene-1,3-dicarboxylate?
1-O-[2-methoxy-4-[4-(4-octoxyphenyl)phenoxy]carbonylphenyl] 3-O-[2-methoxy-4-[4-(4-undec-10-enoxyphenyl)phenoxy]carbonylphenyl] benzene-1,3-dicarboxylate has a molecular weight of 1067.28 g/mol, XLogP of 16.34, 31 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[2-methoxy-4-[4-(4-octoxyphenyl)phenoxy]carbonylphenyl] 3-O-[2-methoxy-4-[4-(4-undec-10-enoxyphenyl)phenoxy]carbonylphenyl] benzene-1,3-dicarboxylate is sourced from PubChem (CID 101381888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).