bicyclo[2.2.0]hexa-1(4),2,5-triene;[3-(4-chlorophenoxy)-3-hydroxybutyl] pentanoate

C21H25ClO4 — CID 22751496

IUPACbicyclo[2.2.0]hexa-1(4),2,5-triene;[3-(4-chlorophenoxy)-3-hydroxybutyl] pentanoate
SMILESCCCCC(=O)OCCC(C)(O)Oc1ccc(Cl)cc1.c1cc2ccc1=2
InChIInChI=1S/C15H21ClO4.C6H4/c1-3-4-5-14(17)19-11-10-15(2,18)20-13-8-6-12(16)7-9-13;1-2-6-4-3-5(1)6/h6-9,18H,3-5,10-11H2,1-2H3;1-4H
InChIKeyIEOPHMGOTMSKDW-UHFFFAOYSA-N
MW376.88 g/mol
LogP4.84
Rot. Bonds8

About bicyclo[2.2.0]hexa-1(4),2,5-triene;[3-(4-chlorophenoxy)-3-hydroxybutyl] pentanoate

bicyclo[2.2.0]hexa-1(4),2,5-triene;[3-(4-chlorophenoxy)-3-hydroxybutyl] pentanoate (PubChem CID 22751496) has the molecular formula C21H25ClO4 and a molecular weight of 376.88 g/mol. Its IUPAC name is bicyclo[2.2.0]hexa-1(4),2,5-triene;[3-(4-chlorophenoxy)-3-hydroxybutyl] pentanoate.

Molecular Properties

Compound Namebicyclo[2.2.0]hexa-1(4),2,5-triene;[3-(4-chlorophenoxy)-3-hydroxybutyl] pentanoate
PubChem CID22751496
Molecular FormulaC21H25ClO4
Molecular Weight376.88 g/mol
Exact Mass376.14
IUPAC Namebicyclo[2.2.0]hexa-1(4),2,5-triene;[3-(4-chlorophenoxy)-3-hydroxybutyl] pentanoate
SMILESCCCCC(=O)OCCC(C)(O)Oc1ccc(Cl)cc1.c1cc2ccc1=2
InChIInChI=1S/C15H21ClO4.C6H4/c1-3-4-5-14(17)19-11-10-15(2,18)20-13-8-6-12(16)7-9-13;1-2-6-4-3-5(1)6/h6-9,18H,3-5,10-11H2,1-2H3;1-4H
InChIKeyIEOPHMGOTMSKDW-UHFFFAOYSA-N
XLogP4.84
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.88
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

bicyclo[2.2.0]hexa-1(4),2,5-triene;[3-(4-chlorophenoxy)-3-hydroxybutyl] 3-methylbutanoate
CID 22751524
2-(4-chlorophenoxy)ethyl hexanoate
CID 13257641
6-O-(4-chlorophenyl) 1-O-pentyl hexanedioate
CID 91713543
(4-chlorophenyl) pentanoate
CID 532709
7-O-(4-chlorophenyl) 1-O-heptyl heptanedioate
CID 91712617
10-O-(4-chlorophenyl) 1-O-pentyl decanedioate
CID 91729238
butyl 3-(4-chlorophenyl)propanoate
CID 24808099
ethyl 7-(4-chlorophenoxy)heptanoate
CID 158846599
butyl 3-(4-chlorophenyl)sulfanylpropanoate
CID 16750592
[4-(4-chlorophenoxy)-4-hydroxy-2,2-dimethyl-3-oxo-4-(1,2,4-triazol-1-yl)butyl] hexanoate
CID 57249772
[4-(4-chlorophenoxy)-4-hydroxy-2,2-dimethyl-3-oxo-4-(1,2,4-triazol-1-yl)butyl] tetradecanoate
CID 57050476
[4-(4-chlorophenoxy)-4-hydroxy-2,2-dimethyl-3-oxo-4-(1,2,4-triazol-1-yl)butyl] decanoate
CID 57268926

Frequently Asked Questions

What is the IUPAC name of bicyclo[2.2.0]hexa-1(4),2,5-triene;[3-(4-chlorophenoxy)-3-hydroxybutyl] pentanoate?
The IUPAC name of bicyclo[2.2.0]hexa-1(4),2,5-triene;[3-(4-chlorophenoxy)-3-hydroxybutyl] pentanoate (CID 22751496) is bicyclo[2.2.0]hexa-1(4),2,5-triene;[3-(4-chlorophenoxy)-3-hydroxybutyl] pentanoate.
What is the SMILES notation for bicyclo[2.2.0]hexa-1(4),2,5-triene;[3-(4-chlorophenoxy)-3-hydroxybutyl] pentanoate?
The canonical SMILES for bicyclo[2.2.0]hexa-1(4),2,5-triene;[3-(4-chlorophenoxy)-3-hydroxybutyl] pentanoate is CCCCC(=O)OCCC(C)(O)Oc1ccc(Cl)cc1.c1cc2ccc1=2.
What is the InChIKey of bicyclo[2.2.0]hexa-1(4),2,5-triene;[3-(4-chlorophenoxy)-3-hydroxybutyl] pentanoate?
The InChIKey is IEOPHMGOTMSKDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClO4.C6H4/c1-3-4-5-14(17)19-11-10-15(2,18)20-13-8-6-12(16)7-9-13;1-2-6-4-3-5(1)6/h6-9,18H,3-5,10-11H2,1-2H3;1-4H.
What are the key properties of bicyclo[2.2.0]hexa-1(4),2,5-triene;[3-(4-chlorophenoxy)-3-hydroxybutyl] pentanoate?
bicyclo[2.2.0]hexa-1(4),2,5-triene;[3-(4-chlorophenoxy)-3-hydroxybutyl] pentanoate has a molecular weight of 376.88 g/mol, XLogP of 4.84, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[2.2.0]hexa-1(4),2,5-triene;[3-(4-chlorophenoxy)-3-hydroxybutyl] pentanoate is sourced from PubChem (CID 22751496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).