[3-carbonochloridoyl-4-(4-octoxybenzoyl)oxyphenyl] 4-octoxybenzoate

C37H45ClO7 — CID 14511967

IUPAC[3-carbonochloridoyl-4-(4-octoxybenzoyl)oxyphenyl] 4-octoxybenzoate
SMILESCCCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCCCCC)cc3)c(C(=O)Cl)c2)cc1
InChIInChI=1S/C37H45ClO7/c1-3-5-7-9-11-13-25-42-30-19-15-28(16-20-30)36(40)44-32-23-24-34(33(27-32)35(38)39)45-37(41)29-17-21-31(22-18-29)43-26-14-12-10-8-6-4-2/h15-24,27H,3-14,25-26H2,1-2H3
InChIKeyHTAQAQTXPKRSCC-UHFFFAOYSA-N
MW637.21 g/mol
LogP9.98
Rot. Bonds21

About [3-carbonochloridoyl-4-(4-octoxybenzoyl)oxyphenyl] 4-octoxybenzoate

[3-carbonochloridoyl-4-(4-octoxybenzoyl)oxyphenyl] 4-octoxybenzoate (PubChem CID 14511967) has the molecular formula C37H45ClO7 and a molecular weight of 637.21 g/mol. Its IUPAC name is [3-carbonochloridoyl-4-(4-octoxybenzoyl)oxyphenyl] 4-octoxybenzoate.

Molecular Properties

Compound Name[3-carbonochloridoyl-4-(4-octoxybenzoyl)oxyphenyl] 4-octoxybenzoate
PubChem CID14511967
Molecular FormulaC37H45ClO7
Molecular Weight637.21 g/mol
Exact Mass636.29
IUPAC Name[3-carbonochloridoyl-4-(4-octoxybenzoyl)oxyphenyl] 4-octoxybenzoate
SMILESCCCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCCCCC)cc3)c(C(=O)Cl)c2)cc1
InChIInChI=1S/C37H45ClO7/c1-3-5-7-9-11-13-25-42-30-19-15-28(16-20-30)36(40)44-32-23-24-34(33(27-32)35(38)39)45-37(41)29-17-21-31(22-18-29)43-26-14-12-10-8-6-4-2/h15-24,27H,3-14,25-26H2,1-2H3
InChIKeyHTAQAQTXPKRSCC-UHFFFAOYSA-N
XLogP9.98
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.21
LogP ≤ 59.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2,5-bis[(4-pentoxybenzoyl)oxy]benzoic acid
CID 86195892
[3-methyl-4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 155057140
[4-(4-carbonochloridoylphenoxy)carbonylphenyl] 4-octoxybenzoate
CID 139600993
4-O-[4-chloro-3-[4-(4-tetradecoxyphenoxy)carbonylbenzoyl]oxyphenyl] 1-O-(4-tetradecoxyphenyl) benzene-1,4-dicarboxylate
CID 102185339
[4-(4-octoxybenzoyl)oxyphenyl] 4-pentoxybenzoate
CID 100939275
(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-pentoxyphenyl) 4-hexoxybenzoate
CID 86218202
(4-hexoxyphenyl) 4-nonoxybenzoate
CID 14993431
(4-butoxyphenyl) 4-undecoxybenzoate
CID 21079902
2-(4-formylphenoxy)ethyl 2,5-bis[(4-octoxybenzoyl)oxy]benzoate
CID 91941191

Frequently Asked Questions

What is the IUPAC name of [3-carbonochloridoyl-4-(4-octoxybenzoyl)oxyphenyl] 4-octoxybenzoate?
The IUPAC name of [3-carbonochloridoyl-4-(4-octoxybenzoyl)oxyphenyl] 4-octoxybenzoate (CID 14511967) is [3-carbonochloridoyl-4-(4-octoxybenzoyl)oxyphenyl] 4-octoxybenzoate.
What is the SMILES notation for [3-carbonochloridoyl-4-(4-octoxybenzoyl)oxyphenyl] 4-octoxybenzoate?
The canonical SMILES for [3-carbonochloridoyl-4-(4-octoxybenzoyl)oxyphenyl] 4-octoxybenzoate is CCCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCCCCC)cc3)c(C(=O)Cl)c2)cc1.
What is the InChIKey of [3-carbonochloridoyl-4-(4-octoxybenzoyl)oxyphenyl] 4-octoxybenzoate?
The InChIKey is HTAQAQTXPKRSCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45ClO7/c1-3-5-7-9-11-13-25-42-30-19-15-28(16-20-30)36(40)44-32-23-24-34(33(27-32)35(38)39)45-37(41)29-17-21-31(22-18-29)43-26-14-12-10-8-6-4-2/h15-24,27H,3-14,25-26H2,1-2H3.
What are the key properties of [3-carbonochloridoyl-4-(4-octoxybenzoyl)oxyphenyl] 4-octoxybenzoate?
[3-carbonochloridoyl-4-(4-octoxybenzoyl)oxyphenyl] 4-octoxybenzoate has a molecular weight of 637.21 g/mol, XLogP of 9.98, 21 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-carbonochloridoyl-4-(4-octoxybenzoyl)oxyphenyl] 4-octoxybenzoate is sourced from PubChem (CID 14511967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).