[4-[4-chloro-3-[4-(4-undec-10-enoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-undec-10-enoxybenzoate

C56H61ClO10 — CID 90825906

IUPAC[4-[4-chloro-3-[4-(4-undec-10-enoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-undec-10-enoxybenzoate
SMILESC=CCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(Cl)c(OC(=O)c4ccc(OC(=O)c5ccc(OCCCCCCCCCC=C)cc5)cc4)c3)cc2)cc1
InChIInChI=1S/C56H61ClO10/c1-3-5-7-9-11-13-15-17-19-39-62-46-29-21-42(22-30-46)53(58)64-48-33-25-44(26-34-48)55(60)66-50-37-38-51(57)52(41-50)67-56(61)45-27-35-49(36-28-45)65-54(59)43-23-31-47(32-24-43)63-40-20-18-16-14-12-10-8-6-4-2/h3-4,21-38,41H,1-2,5-20,39-40H2
InChIKeyAKKWPASVLOXNJQ-UHFFFAOYSA-N
MW929.55 g/mol
LogP14.59
Rot. Bonds30

About [4-[4-chloro-3-[4-(4-undec-10-enoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-undec-10-enoxybenzoate

[4-[4-chloro-3-[4-(4-undec-10-enoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-undec-10-enoxybenzoate (PubChem CID 90825906) has the molecular formula C56H61ClO10 and a molecular weight of 929.55 g/mol. Its IUPAC name is [4-[4-chloro-3-[4-(4-undec-10-enoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-undec-10-enoxybenzoate.

Molecular Properties

Compound Name[4-[4-chloro-3-[4-(4-undec-10-enoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-undec-10-enoxybenzoate
PubChem CID90825906
Molecular FormulaC56H61ClO10
Molecular Weight929.55 g/mol
Exact Mass928.40
IUPAC Name[4-[4-chloro-3-[4-(4-undec-10-enoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-undec-10-enoxybenzoate
SMILESC=CCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(Cl)c(OC(=O)c4ccc(OC(=O)c5ccc(OCCCCCCCCCC=C)cc5)cc4)c3)cc2)cc1
InChIInChI=1S/C56H61ClO10/c1-3-5-7-9-11-13-15-17-19-39-62-46-29-21-42(22-30-46)53(58)64-48-33-25-44(26-34-48)55(60)66-50-37-38-51(57)52(41-50)67-56(61)45-27-35-49(36-28-45)65-54(59)43-23-31-47(32-24-43)63-40-20-18-16-14-12-10-8-6-4-2/h3-4,21-38,41H,1-2,5-20,39-40H2
InChIKeyAKKWPASVLOXNJQ-UHFFFAOYSA-N
XLogP14.59
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds30
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500929.55
LogP ≤ 514.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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

(4-hex-5-enoxyphenyl) 4-hex-5-enoxybenzoate
CID 86174635
4-O-[4-chloro-3-[4-(4-tetradecoxyphenoxy)carbonylbenzoyl]oxyphenyl] 1-O-(4-tetradecoxyphenyl) benzene-1,4-dicarboxylate
CID 102185339
[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-non-8-enoxyphenyl) 4-pentoxybenzoate
CID 54371747
(4-pentoxyphenyl) 4-undec-10-enoxybenzoate
CID 54431546
[4-(2-methylbutoxy)phenyl] 3-chloro-4-(4-undec-10-enoxybenzoyl)oxybenzoate
CID 67732326
ethane;hept-1-ene;(4-hexoxyphenyl) 4-heptoxybenzoate
CID 142615529
4-O-[2,4-dichloro-5-[4-(4-octoxyphenoxy)carbonylbenzoyl]oxyphenyl] 1-O-(4-octoxyphenyl) benzene-1,4-dicarboxylate
CID 101427828
[4-[4-(2-methylbutoxy)phenoxy]carbonylphenyl] 2-chloro-4-undec-10-enoxybenzoate
CID 19419395
[4-[(2S)-2-methylbutoxy]phenyl] 3-chloro-4-undec-10-enoxybenzoate
CID 102094324
[4-[(4S)-4-methylhexoxy]phenyl] 4-oct-7-enoxybenzoate
CID 54023445

Frequently Asked Questions

What is the IUPAC name of [4-[4-chloro-3-[4-(4-undec-10-enoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-undec-10-enoxybenzoate?
The IUPAC name of [4-[4-chloro-3-[4-(4-undec-10-enoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-undec-10-enoxybenzoate (CID 90825906) is [4-[4-chloro-3-[4-(4-undec-10-enoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-undec-10-enoxybenzoate.
What is the SMILES notation for [4-[4-chloro-3-[4-(4-undec-10-enoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-undec-10-enoxybenzoate?
The canonical SMILES for [4-[4-chloro-3-[4-(4-undec-10-enoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-undec-10-enoxybenzoate is C=CCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(Cl)c(OC(=O)c4ccc(OC(=O)c5ccc(OCCCCCCCCCC=C)cc5)cc4)c3)cc2)cc1.
What is the InChIKey of [4-[4-chloro-3-[4-(4-undec-10-enoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-undec-10-enoxybenzoate?
The InChIKey is AKKWPASVLOXNJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H61ClO10/c1-3-5-7-9-11-13-15-17-19-39-62-46-29-21-42(22-30-46)53(58)64-48-33-25-44(26-34-48)55(60)66-50-37-38-51(57)52(41-50)67-56(61)45-27-35-49(36-28-45)65-54(59)43-23-31-47(32-24-43)63-40-20-18-16-14-12-10-8-6-4-2/h3-4,21-38,41H,1-2,5-20,39-40H2.
What are the key properties of [4-[4-chloro-3-[4-(4-undec-10-enoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-undec-10-enoxybenzoate?
[4-[4-chloro-3-[4-(4-undec-10-enoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-undec-10-enoxybenzoate has a molecular weight of 929.55 g/mol, XLogP of 14.59, 30 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-chloro-3-[4-(4-undec-10-enoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-undec-10-enoxybenzoate is sourced from PubChem (CID 90825906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).