[3-[4-(4-dec-9-enoxyphenyl)benzoyl]oxyphenyl] 4-(4-dec-9-enoxyphenyl)benzoate

C52H58O6 — CID 101351837

IUPAC[3-[4-(4-dec-9-enoxyphenyl)benzoyl]oxyphenyl] 4-(4-dec-9-enoxyphenyl)benzoate
SMILESC=CCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3cccc(OC(=O)c4ccc(-c5ccc(OCCCCCCCCC=C)cc5)cc4)c3)cc2)cc1
InChIInChI=1S/C52H58O6/c1-3-5-7-9-11-13-15-17-38-55-47-34-30-43(31-35-47)41-22-26-45(27-23-41)51(53)57-49-20-19-21-50(40-49)58-52(54)46-28-24-42(25-29-46)44-32-36-48(37-33-44)56-39-18-16-14-12-10-8-6-4-2/h3-4,19-37,40H,1-2,5-18,38-39H2
InChIKeyQRFIJNSYMQFSBQ-UHFFFAOYSA-N
MW779.03 g/mol
LogP14.05
Rot. Bonds26

About [3-[4-(4-dec-9-enoxyphenyl)benzoyl]oxyphenyl] 4-(4-dec-9-enoxyphenyl)benzoate

[3-[4-(4-dec-9-enoxyphenyl)benzoyl]oxyphenyl] 4-(4-dec-9-enoxyphenyl)benzoate (PubChem CID 101351837) has the molecular formula C52H58O6 and a molecular weight of 779.03 g/mol. Its IUPAC name is [3-[4-(4-dec-9-enoxyphenyl)benzoyl]oxyphenyl] 4-(4-dec-9-enoxyphenyl)benzoate.

Molecular Properties

Compound Name[3-[4-(4-dec-9-enoxyphenyl)benzoyl]oxyphenyl] 4-(4-dec-9-enoxyphenyl)benzoate
PubChem CID101351837
Molecular FormulaC52H58O6
Molecular Weight779.03 g/mol
Exact Mass778.42
IUPAC Name[3-[4-(4-dec-9-enoxyphenyl)benzoyl]oxyphenyl] 4-(4-dec-9-enoxyphenyl)benzoate
SMILESC=CCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3cccc(OC(=O)c4ccc(-c5ccc(OCCCCCCCCC=C)cc5)cc4)c3)cc2)cc1
InChIInChI=1S/C52H58O6/c1-3-5-7-9-11-13-15-17-38-55-47-34-30-43(31-35-47)41-22-26-45(27-23-41)51(53)57-49-20-19-21-50(40-49)58-52(54)46-28-24-42(25-29-46)44-32-36-48(37-33-44)56-39-18-16-14-12-10-8-6-4-2/h3-4,19-37,40H,1-2,5-18,38-39H2
InChIKeyQRFIJNSYMQFSBQ-UHFFFAOYSA-N
XLogP14.05
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds26
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.03
LogP ≤ 514.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

[3-[4-(4-undec-10-enoxyphenyl)benzoyl]oxyphenyl] 4-(4-undec-10-enoxyphenyl)benzoate
CID 101351833
(4-hex-5-enoxyphenyl) 4-hex-5-enoxybenzoate
CID 86174635
[3-[4-(4-undecoxyphenyl)benzoyl]oxyphenyl] 4-(4-undecoxyphenyl)benzoate
CID 132510534
(4-non-8-enoxyphenyl) 4-pentoxybenzoate
CID 54371747
(4-pentoxyphenyl) 4-undec-10-enoxybenzoate
CID 54431546
[4-[4-chloro-3-[4-(4-undec-10-enoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-undec-10-enoxybenzoate
CID 90825906
ethane;hept-1-ene;(4-hexoxyphenyl) 4-heptoxybenzoate
CID 142615529
[4-[4-(2-methylbutoxy)phenyl]phenyl] 4-dec-9-enoxybenzoate
CID 67948265
(4-non-8-enoxyphenyl) 4-[4-(2-methylbutoxy)phenyl]benzoate
CID 67948267
[4-(4-oct-7-enoxyphenyl)phenyl] 4-[(4S)-4-methylhexoxy]benzoate
CID 54008613
[4-(4-dec-9-enoxyphenyl)phenyl] 4-(4-methylhexoxy)benzoate
CID 67948468
(4-dec-9-enoxyphenyl) 4-[4-[(4S)-4-methylhexoxy]phenyl]benzoate
CID 54140837

Frequently Asked Questions

What is the IUPAC name of [3-[4-(4-dec-9-enoxyphenyl)benzoyl]oxyphenyl] 4-(4-dec-9-enoxyphenyl)benzoate?
The IUPAC name of [3-[4-(4-dec-9-enoxyphenyl)benzoyl]oxyphenyl] 4-(4-dec-9-enoxyphenyl)benzoate (CID 101351837) is [3-[4-(4-dec-9-enoxyphenyl)benzoyl]oxyphenyl] 4-(4-dec-9-enoxyphenyl)benzoate.
What is the SMILES notation for [3-[4-(4-dec-9-enoxyphenyl)benzoyl]oxyphenyl] 4-(4-dec-9-enoxyphenyl)benzoate?
The canonical SMILES for [3-[4-(4-dec-9-enoxyphenyl)benzoyl]oxyphenyl] 4-(4-dec-9-enoxyphenyl)benzoate is C=CCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3cccc(OC(=O)c4ccc(-c5ccc(OCCCCCCCCC=C)cc5)cc4)c3)cc2)cc1.
What is the InChIKey of [3-[4-(4-dec-9-enoxyphenyl)benzoyl]oxyphenyl] 4-(4-dec-9-enoxyphenyl)benzoate?
The InChIKey is QRFIJNSYMQFSBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H58O6/c1-3-5-7-9-11-13-15-17-38-55-47-34-30-43(31-35-47)41-22-26-45(27-23-41)51(53)57-49-20-19-21-50(40-49)58-52(54)46-28-24-42(25-29-46)44-32-36-48(37-33-44)56-39-18-16-14-12-10-8-6-4-2/h3-4,19-37,40H,1-2,5-18,38-39H2.
What are the key properties of [3-[4-(4-dec-9-enoxyphenyl)benzoyl]oxyphenyl] 4-(4-dec-9-enoxyphenyl)benzoate?
[3-[4-(4-dec-9-enoxyphenyl)benzoyl]oxyphenyl] 4-(4-dec-9-enoxyphenyl)benzoate has a molecular weight of 779.03 g/mol, XLogP of 14.05, 26 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(4-dec-9-enoxyphenyl)benzoyl]oxyphenyl] 4-(4-dec-9-enoxyphenyl)benzoate is sourced from PubChem (CID 101351837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).