[4-(cyclopropylmethoxycarbonyl)phenyl] 4-(4-octoxyphenyl)benzoate

C32H36O5 — CID 101343479

IUPAC[4-(cyclopropylmethoxycarbonyl)phenyl] 4-(4-octoxyphenyl)benzoate
SMILESCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)OCC4CC4)cc3)cc2)cc1
InChIInChI=1S/C32H36O5/c1-2-3-4-5-6-7-22-35-29-18-14-26(15-19-29)25-10-12-28(13-11-25)32(34)37-30-20-16-27(17-21-30)31(33)36-23-24-8-9-24/h10-21,24H,2-9,22-23H2,1H3
InChIKeyXXFAHSKIBRDNOK-UHFFFAOYSA-N
MW500.64 g/mol
LogP7.88
Rot. Bonds14

About [4-(cyclopropylmethoxycarbonyl)phenyl] 4-(4-octoxyphenyl)benzoate

[4-(cyclopropylmethoxycarbonyl)phenyl] 4-(4-octoxyphenyl)benzoate (PubChem CID 101343479) has the molecular formula C32H36O5 and a molecular weight of 500.64 g/mol. Its IUPAC name is [4-(cyclopropylmethoxycarbonyl)phenyl] 4-(4-octoxyphenyl)benzoate.

Molecular Properties

Compound Name[4-(cyclopropylmethoxycarbonyl)phenyl] 4-(4-octoxyphenyl)benzoate
PubChem CID101343479
Molecular FormulaC32H36O5
Molecular Weight500.64 g/mol
Exact Mass500.26
IUPAC Name[4-(cyclopropylmethoxycarbonyl)phenyl] 4-(4-octoxyphenyl)benzoate
SMILESCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)OCC4CC4)cc3)cc2)cc1
InChIInChI=1S/C32H36O5/c1-2-3-4-5-6-7-22-35-29-18-14-26(15-19-29)25-10-12-28(13-11-25)32(34)37-30-20-16-27(17-21-30)31(33)36-23-24-8-9-24/h10-21,24H,2-9,22-23H2,1H3
InChIKeyXXFAHSKIBRDNOK-UHFFFAOYSA-N
XLogP7.88
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.64
LogP ≤ 57.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(cyclopropylmethoxycarbonyl)phenyl] 4-(4-octoxyphenyl)benzoate?
The IUPAC name of [4-(cyclopropylmethoxycarbonyl)phenyl] 4-(4-octoxyphenyl)benzoate (CID 101343479) is [4-(cyclopropylmethoxycarbonyl)phenyl] 4-(4-octoxyphenyl)benzoate.
What is the SMILES notation for [4-(cyclopropylmethoxycarbonyl)phenyl] 4-(4-octoxyphenyl)benzoate?
The canonical SMILES for [4-(cyclopropylmethoxycarbonyl)phenyl] 4-(4-octoxyphenyl)benzoate is CCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)OCC4CC4)cc3)cc2)cc1.
What is the InChIKey of [4-(cyclopropylmethoxycarbonyl)phenyl] 4-(4-octoxyphenyl)benzoate?
The InChIKey is XXFAHSKIBRDNOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36O5/c1-2-3-4-5-6-7-22-35-29-18-14-26(15-19-29)25-10-12-28(13-11-25)32(34)37-30-20-16-27(17-21-30)31(33)36-23-24-8-9-24/h10-21,24H,2-9,22-23H2,1H3.
What are the key properties of [4-(cyclopropylmethoxycarbonyl)phenyl] 4-(4-octoxyphenyl)benzoate?
[4-(cyclopropylmethoxycarbonyl)phenyl] 4-(4-octoxyphenyl)benzoate has a molecular weight of 500.64 g/mol, XLogP of 7.88, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(cyclopropylmethoxycarbonyl)phenyl] 4-(4-octoxyphenyl)benzoate is sourced from PubChem (CID 101343479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).