ethyl 4-(4-pentoxyphenyl)benzoate

C20H24O3 — CID 70928367

IUPACethyl 4-(4-pentoxyphenyl)benzoate
SMILESCCCCCOc1ccc(-c2ccc(C(=O)OCC)cc2)cc1
InChIInChI=1S/C20H24O3/c1-3-5-6-15-23-19-13-11-17(12-14-19)16-7-9-18(10-8-16)20(21)22-4-2/h7-14H,3-6,15H2,1-2H3
InChIKeyYUOOCQCJZJTPAR-UHFFFAOYSA-N
MW312.41 g/mol
LogP5.10
Rot. Bonds8

About ethyl 4-(4-pentoxyphenyl)benzoate

ethyl 4-(4-pentoxyphenyl)benzoate (PubChem CID 70928367) has the molecular formula C20H24O3 and a molecular weight of 312.41 g/mol. Its IUPAC name is ethyl 4-(4-pentoxyphenyl)benzoate.

Molecular Properties

Compound Nameethyl 4-(4-pentoxyphenyl)benzoate
PubChem CID70928367
Molecular FormulaC20H24O3
Molecular Weight312.41 g/mol
Exact Mass312.17
IUPAC Nameethyl 4-(4-pentoxyphenyl)benzoate
SMILESCCCCCOc1ccc(-c2ccc(C(=O)OCC)cc2)cc1
InChIInChI=1S/C20H24O3/c1-3-5-6-15-23-19-13-11-17(12-14-19)16-7-9-18(10-8-16)20(21)22-4-2/h7-14H,3-6,15H2,1-2H3
InChIKeyYUOOCQCJZJTPAR-UHFFFAOYSA-N
XLogP5.10
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 ≤ 55.10
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 4-octoxybenzoate
CID 18955745
ethyl 4-decoxybenzoate
CID 3706251
ethyl 4-(4-butoxybenzoyl)benzoate
CID 70804443
ethyl 4-(2-octoxyethoxy)benzoate
CID 10064743
[4-(4-hexoxyphenyl)phenyl] 4-decoxybenzoate
CID 59933307
[4-[5-[4-[4-(4-tetradecoxyphenyl)benzoyl]oxyphenoxy]pentoxy]phenyl] 4-(4-tetradecoxyphenyl)benzoate
CID 122380528
(4-nonoxyphenyl) 4-(4-octoxyphenyl)benzoate
CID 23172652
4-(methylamino)butyl 4-(4-pentoxyphenyl)benzoate
CID 145295362
ethyl 4-[4-(4-methylpentoxy)phenyl]benzoate
CID 139312454
2-methylbutyl 4-(4-decoxyphenyl)benzoate
CID 86030946
but-3-ynyl 4-(4-heptoxyphenyl)benzoate
CID 100939054
hexadecyl 4-(4-hexadecoxycarbonylphenyl)benzoate
CID 3498087

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-pentoxyphenyl)benzoate?
The IUPAC name of ethyl 4-(4-pentoxyphenyl)benzoate (CID 70928367) is ethyl 4-(4-pentoxyphenyl)benzoate.
What is the SMILES notation for ethyl 4-(4-pentoxyphenyl)benzoate?
The canonical SMILES for ethyl 4-(4-pentoxyphenyl)benzoate is CCCCCOc1ccc(-c2ccc(C(=O)OCC)cc2)cc1.
What is the InChIKey of ethyl 4-(4-pentoxyphenyl)benzoate?
The InChIKey is YUOOCQCJZJTPAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O3/c1-3-5-6-15-23-19-13-11-17(12-14-19)16-7-9-18(10-8-16)20(21)22-4-2/h7-14H,3-6,15H2,1-2H3.
What are the key properties of ethyl 4-(4-pentoxyphenyl)benzoate?
ethyl 4-(4-pentoxyphenyl)benzoate has a molecular weight of 312.41 g/mol, XLogP of 5.10, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-pentoxyphenyl)benzoate is sourced from PubChem (CID 70928367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).