[4-(4-cyanophenoxy)carbonylphenyl] 4-decoxy-2-prop-2-enoxybenzoate

C34H37NO6 — CID 101105816

IUPAC[4-(4-cyanophenoxy)carbonylphenyl] 4-decoxy-2-prop-2-enoxybenzoate
SMILESC=CCOc1cc(OCCCCCCCCCC)ccc1C(=O)Oc1ccc(C(=O)Oc2ccc(C#N)cc2)cc1
InChIInChI=1S/C34H37NO6/c1-3-5-6-7-8-9-10-11-23-38-30-20-21-31(32(24-30)39-22-4-2)34(37)41-29-18-14-27(15-19-29)33(36)40-28-16-12-26(25-35)13-17-28/h4,12-21,24H,2-3,5-11,22-23H2,1H3
InChIKeyRZQAPSAIGAFONH-UHFFFAOYSA-N
MW555.67 g/mol
LogP8.08
Rot. Bonds17

About [4-(4-cyanophenoxy)carbonylphenyl] 4-decoxy-2-prop-2-enoxybenzoate

[4-(4-cyanophenoxy)carbonylphenyl] 4-decoxy-2-prop-2-enoxybenzoate (PubChem CID 101105816) has the molecular formula C34H37NO6 and a molecular weight of 555.67 g/mol. Its IUPAC name is [4-(4-cyanophenoxy)carbonylphenyl] 4-decoxy-2-prop-2-enoxybenzoate.

Molecular Properties

Compound Name[4-(4-cyanophenoxy)carbonylphenyl] 4-decoxy-2-prop-2-enoxybenzoate
PubChem CID101105816
Molecular FormulaC34H37NO6
Molecular Weight555.67 g/mol
Exact Mass555.26
IUPAC Name[4-(4-cyanophenoxy)carbonylphenyl] 4-decoxy-2-prop-2-enoxybenzoate
SMILESC=CCOc1cc(OCCCCCCCCCC)ccc1C(=O)Oc1ccc(C(=O)Oc2ccc(C#N)cc2)cc1
InChIInChI=1S/C34H37NO6/c1-3-5-6-7-8-9-10-11-23-38-30-20-21-31(32(24-30)39-22-4-2)34(37)41-29-18-14-27(15-19-29)33(36)40-28-16-12-26(25-35)13-17-28/h4,12-21,24H,2-3,5-11,22-23H2,1H3
InChIKeyRZQAPSAIGAFONH-UHFFFAOYSA-N
XLogP8.08
TPSA94.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.67
LogP ≤ 58.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(4-cyanophenoxy)carbonylphenyl] 4-hexadecoxybenzoate
CID 122231894
[4-(4-cyanophenyl)phenyl] 4-octoxy-2-(6-prop-2-enoyloxyhexoxy)benzoate
CID 122365441
[4-(4-octoxyphenyl)phenyl] 4-cyanobenzoate
CID 86118969
[4-(4-cyanophenyl)phenyl] 2-[3,5-bis[6-[4-(4-fluorophenyl)phenoxy]hexoxy]benzoyl]oxy-4-octoxybenzoate
CID 102084192
[4-(4-cyanophenyl)phenyl] 3,4-dihexoxybenzoate
CID 102384256
[4-(4-cyano-2-fluorophenoxy)carbonylphenyl] 4-dodecoxybenzoate
CID 59680539
[4-(4-cyanophenoxy)carbonylphenyl] 3-chloro-4-tetradecoxybenzoate
CID 122231905
(4-non-8-enoxyphenyl) 4-pentoxybenzoate
CID 54371747
(4-pentoxyphenyl) 4-undec-10-enoxybenzoate
CID 54431546
(4-cyanophenyl) 4-(3-bromo-4-heptoxyphenyl)benzoate
CID 45033728
bis(4-tetradecoxyphenyl) 2-ethenylbenzene-1,4-dicarboxylate
CID 102308010
CID 69480300
CID 69480300

Frequently Asked Questions

What is the IUPAC name of [4-(4-cyanophenoxy)carbonylphenyl] 4-decoxy-2-prop-2-enoxybenzoate?
The IUPAC name of [4-(4-cyanophenoxy)carbonylphenyl] 4-decoxy-2-prop-2-enoxybenzoate (CID 101105816) is [4-(4-cyanophenoxy)carbonylphenyl] 4-decoxy-2-prop-2-enoxybenzoate.
What is the SMILES notation for [4-(4-cyanophenoxy)carbonylphenyl] 4-decoxy-2-prop-2-enoxybenzoate?
The canonical SMILES for [4-(4-cyanophenoxy)carbonylphenyl] 4-decoxy-2-prop-2-enoxybenzoate is C=CCOc1cc(OCCCCCCCCCC)ccc1C(=O)Oc1ccc(C(=O)Oc2ccc(C#N)cc2)cc1.
What is the InChIKey of [4-(4-cyanophenoxy)carbonylphenyl] 4-decoxy-2-prop-2-enoxybenzoate?
The InChIKey is RZQAPSAIGAFONH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37NO6/c1-3-5-6-7-8-9-10-11-23-38-30-20-21-31(32(24-30)39-22-4-2)34(37)41-29-18-14-27(15-19-29)33(36)40-28-16-12-26(25-35)13-17-28/h4,12-21,24H,2-3,5-11,22-23H2,1H3.
What are the key properties of [4-(4-cyanophenoxy)carbonylphenyl] 4-decoxy-2-prop-2-enoxybenzoate?
[4-(4-cyanophenoxy)carbonylphenyl] 4-decoxy-2-prop-2-enoxybenzoate has a molecular weight of 555.67 g/mol, XLogP of 8.08, 17 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-cyanophenoxy)carbonylphenyl] 4-decoxy-2-prop-2-enoxybenzoate is sourced from PubChem (CID 101105816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).