pentyl 2-(2-butanoyl-4-phenylmethoxyphenyl)acetate

C24H30O4 — CID 141184811

IUPACpentyl 2-(2-butanoyl-4-phenylmethoxyphenyl)acetate
SMILESCCCCCOC(=O)Cc1ccc(OCc2ccccc2)cc1C(=O)CCC
InChIInChI=1S/C24H30O4/c1-3-5-9-15-27-24(26)16-20-13-14-21(17-22(20)23(25)10-4-2)28-18-19-11-7-6-8-12-19/h6-8,11-14,17H,3-5,9-10,15-16,18H2,1-2H3
InChIKeyUGFQULBXEZCDPX-UHFFFAOYSA-N
MW382.50 g/mol
LogP5.52
Rot. Bonds12

About pentyl 2-(2-butanoyl-4-phenylmethoxyphenyl)acetate

pentyl 2-(2-butanoyl-4-phenylmethoxyphenyl)acetate (PubChem CID 141184811) has the molecular formula C24H30O4 and a molecular weight of 382.50 g/mol. Its IUPAC name is pentyl 2-(2-butanoyl-4-phenylmethoxyphenyl)acetate.

Molecular Properties

Compound Namepentyl 2-(2-butanoyl-4-phenylmethoxyphenyl)acetate
PubChem CID141184811
Molecular FormulaC24H30O4
Molecular Weight382.50 g/mol
Exact Mass382.21
IUPAC Namepentyl 2-(2-butanoyl-4-phenylmethoxyphenyl)acetate
SMILESCCCCCOC(=O)Cc1ccc(OCc2ccccc2)cc1C(=O)CCC
InChIInChI=1S/C24H30O4/c1-3-5-9-15-27-24(26)16-20-13-14-21(17-22(20)23(25)10-4-2)28-18-19-11-7-6-8-12-19/h6-8,11-14,17H,3-5,9-10,15-16,18H2,1-2H3
InChIKeyUGFQULBXEZCDPX-UHFFFAOYSA-N
XLogP5.52
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.50
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2,4-bis(phenylmethoxy)phenyl]octan-1-one
CID 141320093
1-(2-decoxy-5-phenylmethoxyphenyl)ethanone
CID 86036913
1-(4-hexoxy-2-hydroxyphenyl)-2-phenylethanone
CID 4534112
[4-[4-(4-benzoyl-3-hydroxyphenoxy)butoxy]-2-hydroxyphenyl]-phenylmethanone;(4-dodecoxy-2-hydroxyphenyl)-phenylmethanone;(2-hydroxy-4-phenylmethoxyphenyl)-phenylmethanone
CID 162002318
4-O-benzyl 1-O-octyl butanedioate
CID 528266
1-(2-methyl-4-phenylmethoxyphenyl)heptan-4-one
CID 83937135
1-[2-[6-(2-heptanoyl-4-phenylmethoxyphenyl)-5-hexa-1,3,5-triynoxy-1-hexoxynaphthalen-2-yl]-5-phenylmethoxyphenyl]heptan-1-one
CID 20754102
2-bromo-1-(4-butoxy-2-phenylmethoxyphenyl)ethanone
CID 139559458
octyl 2-phenylacetate;oxophosphanium
CID 160645862
2-(4-phenylmethoxyphenyl)ethyl butanoate
CID 67494063
ethyl 11-(4-phenylmethoxyphenoxy)undecanoate
CID 21259961
ethyl 2-(4-methoxy-2-octanoylphenyl)acetate
CID 153405787

Frequently Asked Questions

What is the IUPAC name of pentyl 2-(2-butanoyl-4-phenylmethoxyphenyl)acetate?
The IUPAC name of pentyl 2-(2-butanoyl-4-phenylmethoxyphenyl)acetate (CID 141184811) is pentyl 2-(2-butanoyl-4-phenylmethoxyphenyl)acetate.
What is the SMILES notation for pentyl 2-(2-butanoyl-4-phenylmethoxyphenyl)acetate?
The canonical SMILES for pentyl 2-(2-butanoyl-4-phenylmethoxyphenyl)acetate is CCCCCOC(=O)Cc1ccc(OCc2ccccc2)cc1C(=O)CCC.
What is the InChIKey of pentyl 2-(2-butanoyl-4-phenylmethoxyphenyl)acetate?
The InChIKey is UGFQULBXEZCDPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O4/c1-3-5-9-15-27-24(26)16-20-13-14-21(17-22(20)23(25)10-4-2)28-18-19-11-7-6-8-12-19/h6-8,11-14,17H,3-5,9-10,15-16,18H2,1-2H3.
What are the key properties of pentyl 2-(2-butanoyl-4-phenylmethoxyphenyl)acetate?
pentyl 2-(2-butanoyl-4-phenylmethoxyphenyl)acetate has a molecular weight of 382.50 g/mol, XLogP of 5.52, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 2-(2-butanoyl-4-phenylmethoxyphenyl)acetate is sourced from PubChem (CID 141184811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).