[4-(4-cyanophenoxy)carbonylphenyl] 3-chloro-4-tetradecoxybenzoate

C35H40ClNO5 — CID 122231905

IUPAC[4-(4-cyanophenoxy)carbonylphenyl] 3-chloro-4-tetradecoxybenzoate
SMILESCCCCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(C#N)cc3)cc2)cc1Cl
InChIInChI=1S/C35H40ClNO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-24-40-33-23-18-29(25-32(33)36)35(39)42-31-21-16-28(17-22-31)34(38)41-30-19-14-27(26-37)15-20-30/h14-23,25H,2-13,24H2,1H3
InChIKeyJZBKVXUROXFJRC-UHFFFAOYSA-N
MW590.16 g/mol
LogP9.73
Rot. Bonds18

About [4-(4-cyanophenoxy)carbonylphenyl] 3-chloro-4-tetradecoxybenzoate

[4-(4-cyanophenoxy)carbonylphenyl] 3-chloro-4-tetradecoxybenzoate (PubChem CID 122231905) has the molecular formula C35H40ClNO5 and a molecular weight of 590.16 g/mol. Its IUPAC name is [4-(4-cyanophenoxy)carbonylphenyl] 3-chloro-4-tetradecoxybenzoate.

Molecular Properties

Compound Name[4-(4-cyanophenoxy)carbonylphenyl] 3-chloro-4-tetradecoxybenzoate
PubChem CID122231905
Molecular FormulaC35H40ClNO5
Molecular Weight590.16 g/mol
Exact Mass589.26
IUPAC Name[4-(4-cyanophenoxy)carbonylphenyl] 3-chloro-4-tetradecoxybenzoate
SMILESCCCCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(C#N)cc3)cc2)cc1Cl
InChIInChI=1S/C35H40ClNO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-24-40-33-23-18-29(25-32(33)36)35(39)42-31-21-16-28(17-22-31)34(38)41-30-19-14-27(26-37)15-20-30/h14-23,25H,2-13,24H2,1H3
InChIKeyJZBKVXUROXFJRC-UHFFFAOYSA-N
XLogP9.73
TPSA85.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.16
LogP ≤ 59.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-cyanophenyl)phenyl] 3,4-dihexoxybenzoate
CID 102384256
[4-(4-octoxyphenyl)phenyl] 3-chloro-4-pentoxybenzoate
CID 19847048
[4-(4-cyanophenoxy)carbonylphenyl] 4-hexadecoxybenzoate
CID 122231894
4-(3-chloro-4-hexadecoxybenzoyl)oxybenzoic acid
CID 91941140
(4-cyanophenyl) 4-(3-bromo-4-heptoxyphenyl)benzoate
CID 45033728
[4-(4-octoxyphenyl)phenyl] 4-cyanobenzoate
CID 86118969
bis[4-(3,4-didecoxybenzoyl)oxyphenyl] benzene-1,4-dicarboxylate
CID 102070228
[4-(4-octan-2-yloxycarbonylphenyl)phenyl] 3-chloro-4-tetradecoxybenzoate
CID 101068006
[4-(4-cyano-2-fluorophenoxy)carbonylphenyl] 4-dodecoxybenzoate
CID 59680539
4-O-[2,4-dichloro-5-[4-(4-octoxyphenoxy)carbonylbenzoyl]oxyphenyl] 1-O-(4-octoxyphenyl) benzene-1,4-dicarboxylate
CID 101427828
(4-cyanophenyl) 4-heptoxycarbonyloxybenzoate
CID 21404279
(4-hexylphenyl) 4-(4-cyanobenzoyl)oxy-3-methoxybenzoate
CID 71410617

Frequently Asked Questions

What is the IUPAC name of [4-(4-cyanophenoxy)carbonylphenyl] 3-chloro-4-tetradecoxybenzoate?
The IUPAC name of [4-(4-cyanophenoxy)carbonylphenyl] 3-chloro-4-tetradecoxybenzoate (CID 122231905) is [4-(4-cyanophenoxy)carbonylphenyl] 3-chloro-4-tetradecoxybenzoate.
What is the SMILES notation for [4-(4-cyanophenoxy)carbonylphenyl] 3-chloro-4-tetradecoxybenzoate?
The canonical SMILES for [4-(4-cyanophenoxy)carbonylphenyl] 3-chloro-4-tetradecoxybenzoate is CCCCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(C#N)cc3)cc2)cc1Cl.
What is the InChIKey of [4-(4-cyanophenoxy)carbonylphenyl] 3-chloro-4-tetradecoxybenzoate?
The InChIKey is JZBKVXUROXFJRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40ClNO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-24-40-33-23-18-29(25-32(33)36)35(39)42-31-21-16-28(17-22-31)34(38)41-30-19-14-27(26-37)15-20-30/h14-23,25H,2-13,24H2,1H3.
What are the key properties of [4-(4-cyanophenoxy)carbonylphenyl] 3-chloro-4-tetradecoxybenzoate?
[4-(4-cyanophenoxy)carbonylphenyl] 3-chloro-4-tetradecoxybenzoate has a molecular weight of 590.16 g/mol, XLogP of 9.73, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-cyanophenoxy)carbonylphenyl] 3-chloro-4-tetradecoxybenzoate is sourced from PubChem (CID 122231905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).