[4-[7-(2-propylpentanoyloxy)-2H-chromen-3-yl]phenyl] 2-propylpentanoate

C31H40O5 — CID 166992969

IUPAC[4-[7-(2-propylpentanoyloxy)-2H-chromen-3-yl]phenyl] 2-propylpentanoate
SMILESCCCC(CCC)C(=O)Oc1ccc(C2=Cc3ccc(OC(=O)C(CCC)CCC)cc3OC2)cc1
InChIInChI=1S/C31H40O5/c1-5-9-23(10-6-2)30(32)35-27-16-13-22(14-17-27)26-19-25-15-18-28(20-29(25)34-21-26)36-31(33)24(11-7-3)12-8-4/h13-20,23-24H,5-12,21H2,1-4H3
InChIKeyHMJAXQYOPCYPMT-UHFFFAOYSA-N
MW492.66 g/mol
LogP7.86
Rot. Bonds13

About [4-[7-(2-propylpentanoyloxy)-2H-chromen-3-yl]phenyl] 2-propylpentanoate

[4-[7-(2-propylpentanoyloxy)-2H-chromen-3-yl]phenyl] 2-propylpentanoate (PubChem CID 166992969) has the molecular formula C31H40O5 and a molecular weight of 492.66 g/mol. Its IUPAC name is [4-[7-(2-propylpentanoyloxy)-2H-chromen-3-yl]phenyl] 2-propylpentanoate.

Molecular Properties

Compound Name[4-[7-(2-propylpentanoyloxy)-2H-chromen-3-yl]phenyl] 2-propylpentanoate
PubChem CID166992969
Molecular FormulaC31H40O5
Molecular Weight492.66 g/mol
Exact Mass492.29
IUPAC Name[4-[7-(2-propylpentanoyloxy)-2H-chromen-3-yl]phenyl] 2-propylpentanoate
SMILESCCCC(CCC)C(=O)Oc1ccc(C2=Cc3ccc(OC(=O)C(CCC)CCC)cc3OC2)cc1
InChIInChI=1S/C31H40O5/c1-5-9-23(10-6-2)30(32)35-27-16-13-22(14-17-27)26-19-25-15-18-28(20-29(25)34-21-26)36-31(33)24(11-7-3)12-8-4/h13-20,23-24H,5-12,21H2,1-4H3
InChIKeyHMJAXQYOPCYPMT-UHFFFAOYSA-N
XLogP7.86
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.66
LogP ≤ 57.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[7-(2-propylpentanoyloxy)-2H-chromen-3-yl]phenyl] 2-propylpentanoate?
The IUPAC name of [4-[7-(2-propylpentanoyloxy)-2H-chromen-3-yl]phenyl] 2-propylpentanoate (CID 166992969) is [4-[7-(2-propylpentanoyloxy)-2H-chromen-3-yl]phenyl] 2-propylpentanoate.
What is the SMILES notation for [4-[7-(2-propylpentanoyloxy)-2H-chromen-3-yl]phenyl] 2-propylpentanoate?
The canonical SMILES for [4-[7-(2-propylpentanoyloxy)-2H-chromen-3-yl]phenyl] 2-propylpentanoate is CCCC(CCC)C(=O)Oc1ccc(C2=Cc3ccc(OC(=O)C(CCC)CCC)cc3OC2)cc1.
What is the InChIKey of [4-[7-(2-propylpentanoyloxy)-2H-chromen-3-yl]phenyl] 2-propylpentanoate?
The InChIKey is HMJAXQYOPCYPMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40O5/c1-5-9-23(10-6-2)30(32)35-27-16-13-22(14-17-27)26-19-25-15-18-28(20-29(25)34-21-26)36-31(33)24(11-7-3)12-8-4/h13-20,23-24H,5-12,21H2,1-4H3.
What are the key properties of [4-[7-(2-propylpentanoyloxy)-2H-chromen-3-yl]phenyl] 2-propylpentanoate?
[4-[7-(2-propylpentanoyloxy)-2H-chromen-3-yl]phenyl] 2-propylpentanoate has a molecular weight of 492.66 g/mol, XLogP of 7.86, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[7-(2-propylpentanoyloxy)-2H-chromen-3-yl]phenyl] 2-propylpentanoate is sourced from PubChem (CID 166992969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).