ethyl 5-[4-(3-methylphenoxy)phenyl]pentanoate

C20H24O3 — CID 139655795

IUPACethyl 5-[4-(3-methylphenoxy)phenyl]pentanoate
SMILESCCOC(=O)CCCCc1ccc(Oc2cccc(C)c2)cc1
InChIInChI=1S/C20H24O3/c1-3-22-20(21)10-5-4-8-17-11-13-18(14-12-17)23-19-9-6-7-16(2)15-19/h6-7,9,11-15H,3-5,8,10H2,1-2H3
InChIKeyYCSKEIYMZIVWOY-UHFFFAOYSA-N
MW312.41 g/mol
LogP5.06
Rot. Bonds8

About ethyl 5-[4-(3-methylphenoxy)phenyl]pentanoate

ethyl 5-[4-(3-methylphenoxy)phenyl]pentanoate (PubChem CID 139655795) has the molecular formula C20H24O3 and a molecular weight of 312.41 g/mol. Its IUPAC name is ethyl 5-[4-(3-methylphenoxy)phenyl]pentanoate.

Molecular Properties

Compound Nameethyl 5-[4-(3-methylphenoxy)phenyl]pentanoate
PubChem CID139655795
Molecular FormulaC20H24O3
Molecular Weight312.41 g/mol
Exact Mass312.17
IUPAC Nameethyl 5-[4-(3-methylphenoxy)phenyl]pentanoate
SMILESCCOC(=O)CCCCc1ccc(Oc2cccc(C)c2)cc1
InChIInChI=1S/C20H24O3/c1-3-22-20(21)10-5-4-8-17-11-13-18(14-12-17)23-19-9-6-7-16(2)15-19/h6-7,9,11-15H,3-5,8,10H2,1-2H3
InChIKeyYCSKEIYMZIVWOY-UHFFFAOYSA-N
XLogP5.06
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.41
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-(4-phenoxyphenyl)pentanoate
CID 10494313
5-[4-(3-methylphenoxy)phenyl]pentan-1-ol
CID 139655740
ethyl 5-[4-[(6-methyl-3-pyridinyl)oxy]phenyl]pentanoate
CID 161119875
ethyl 10-(4-methoxyphenyl)decanoate
CID 134946560
ethyl 3-(4-naphthalen-2-yloxyphenyl)propanoate
CID 10829517
1-O-ethyl 4-O-(3-methylphenyl) butanedioate
CID 91702415
ethyl 4-(4-methylphenyl)butanoate
CID 10013221
ethyl 4-[3-(4-ethoxy-4-oxobutyl)phenyl]butanoate
CID 86073242
ethyl 5-(3-aminophenyl)pentanoate
CID 11775691
1-ethyl-4-(3-methylphenoxy)benzene
CID 54200256
ethyl 5-(4-prop-2-enoxyphenyl)pentanoate
CID 159399801
ethyl 13-(4-bromophenyl)tridecanoate
CID 134946562

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-(3-methylphenoxy)phenyl]pentanoate?
The IUPAC name of ethyl 5-[4-(3-methylphenoxy)phenyl]pentanoate (CID 139655795) is ethyl 5-[4-(3-methylphenoxy)phenyl]pentanoate.
What is the SMILES notation for ethyl 5-[4-(3-methylphenoxy)phenyl]pentanoate?
The canonical SMILES for ethyl 5-[4-(3-methylphenoxy)phenyl]pentanoate is CCOC(=O)CCCCc1ccc(Oc2cccc(C)c2)cc1.
What is the InChIKey of ethyl 5-[4-(3-methylphenoxy)phenyl]pentanoate?
The InChIKey is YCSKEIYMZIVWOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O3/c1-3-22-20(21)10-5-4-8-17-11-13-18(14-12-17)23-19-9-6-7-16(2)15-19/h6-7,9,11-15H,3-5,8,10H2,1-2H3.
What are the key properties of ethyl 5-[4-(3-methylphenoxy)phenyl]pentanoate?
ethyl 5-[4-(3-methylphenoxy)phenyl]pentanoate has a molecular weight of 312.41 g/mol, XLogP of 5.06, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-(3-methylphenoxy)phenyl]pentanoate is sourced from PubChem (CID 139655795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).