[4-[2-(2,3,4,5,6-pentachlorophenoxy)ethoxy]phenyl] 4-octoxybenzoate

C29H29Cl5O5 — CID 43835969

IUPAC[4-[2-(2,3,4,5,6-pentachlorophenoxy)ethoxy]phenyl] 4-octoxybenzoate
SMILESCCCCCCCCOc1ccc(C(=O)Oc2ccc(OCCOc3c(Cl)c(Cl)c(Cl)c(Cl)c3Cl)cc2)cc1
InChIInChI=1S/C29H29Cl5O5/c1-2-3-4-5-6-7-16-36-20-10-8-19(9-11-20)29(35)39-22-14-12-21(13-15-22)37-17-18-38-28-26(33)24(31)23(30)25(32)27(28)34/h8-15H,2-7,16-18H2,1H3
InChIKeySMANEFSMJAABEP-UHFFFAOYSA-N
MW634.81 g/mol
LogP10.37
Rot. Bonds15

About [4-[2-(2,3,4,5,6-pentachlorophenoxy)ethoxy]phenyl] 4-octoxybenzoate

[4-[2-(2,3,4,5,6-pentachlorophenoxy)ethoxy]phenyl] 4-octoxybenzoate (PubChem CID 43835969) has the molecular formula C29H29Cl5O5 and a molecular weight of 634.81 g/mol. Its IUPAC name is [4-[2-(2,3,4,5,6-pentachlorophenoxy)ethoxy]phenyl] 4-octoxybenzoate.

Molecular Properties

Compound Name[4-[2-(2,3,4,5,6-pentachlorophenoxy)ethoxy]phenyl] 4-octoxybenzoate
PubChem CID43835969
Molecular FormulaC29H29Cl5O5
Molecular Weight634.81 g/mol
Exact Mass632.05
IUPAC Name[4-[2-(2,3,4,5,6-pentachlorophenoxy)ethoxy]phenyl] 4-octoxybenzoate
SMILESCCCCCCCCOc1ccc(C(=O)Oc2ccc(OCCOc3c(Cl)c(Cl)c(Cl)c(Cl)c3Cl)cc2)cc1
InChIInChI=1S/C29H29Cl5O5/c1-2-3-4-5-6-7-16-36-20-10-8-19(9-11-20)29(35)39-22-14-12-21(13-15-22)37-17-18-38-28-26(33)24(31)23(30)25(32)27(28)34/h8-15H,2-7,16-18H2,1H3
InChIKeySMANEFSMJAABEP-UHFFFAOYSA-N
XLogP10.37
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.81
LogP ≤ 510.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037
[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 101367520
(4-heptoxyphenyl) 4-heptoxybenzoate
CID 71365288
[4-(4-octoxybenzoyl)oxyphenyl] 4-pentoxybenzoate
CID 100939275
(4-pentoxyphenyl) 4-hexoxybenzoate
CID 86218202
(4-hexoxyphenyl) 4-nonoxybenzoate
CID 14993431
(4-butoxyphenyl) 4-undecoxybenzoate
CID 21079902
[4-(4-propoxyphenoxy)carbonylphenyl] 4-octoxybenzoate
CID 101111531
[4-(4-carbonochloridoylphenoxy)carbonylphenyl] 4-octoxybenzoate
CID 139600993
[4-(4-hexoxyphenyl)phenyl] 4-decoxybenzoate
CID 59933307
[4-[4-[4-[4-(4-tetradecoxybenzoyl)oxybenzoyl]oxybenzoyl]phenoxy]carbonylphenyl] 4-tetradecoxybenzoate
CID 102299008
[4-[5-[4-[4-(4-tetradecoxyphenyl)benzoyl]oxyphenoxy]pentoxy]phenyl] 4-(4-tetradecoxyphenyl)benzoate
CID 122380528

Frequently Asked Questions

What is the IUPAC name of [4-[2-(2,3,4,5,6-pentachlorophenoxy)ethoxy]phenyl] 4-octoxybenzoate?
The IUPAC name of [4-[2-(2,3,4,5,6-pentachlorophenoxy)ethoxy]phenyl] 4-octoxybenzoate (CID 43835969) is [4-[2-(2,3,4,5,6-pentachlorophenoxy)ethoxy]phenyl] 4-octoxybenzoate.
What is the SMILES notation for [4-[2-(2,3,4,5,6-pentachlorophenoxy)ethoxy]phenyl] 4-octoxybenzoate?
The canonical SMILES for [4-[2-(2,3,4,5,6-pentachlorophenoxy)ethoxy]phenyl] 4-octoxybenzoate is CCCCCCCCOc1ccc(C(=O)Oc2ccc(OCCOc3c(Cl)c(Cl)c(Cl)c(Cl)c3Cl)cc2)cc1.
What is the InChIKey of [4-[2-(2,3,4,5,6-pentachlorophenoxy)ethoxy]phenyl] 4-octoxybenzoate?
The InChIKey is SMANEFSMJAABEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29Cl5O5/c1-2-3-4-5-6-7-16-36-20-10-8-19(9-11-20)29(35)39-22-14-12-21(13-15-22)37-17-18-38-28-26(33)24(31)23(30)25(32)27(28)34/h8-15H,2-7,16-18H2,1H3.
What are the key properties of [4-[2-(2,3,4,5,6-pentachlorophenoxy)ethoxy]phenyl] 4-octoxybenzoate?
[4-[2-(2,3,4,5,6-pentachlorophenoxy)ethoxy]phenyl] 4-octoxybenzoate has a molecular weight of 634.81 g/mol, XLogP of 10.37, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(2,3,4,5,6-pentachlorophenoxy)ethoxy]phenyl] 4-octoxybenzoate is sourced from PubChem (CID 43835969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).