ethyl 4-(4-heptylphenyl)benzoate

C22H28O2 — CID 146004855

IUPACethyl 4-(4-heptylphenyl)benzoate
SMILESCCCCCCCc1ccc(-c2ccc(C(=O)OCC)cc2)cc1
InChIInChI=1S/C22H28O2/c1-3-5-6-7-8-9-18-10-12-19(13-11-18)20-14-16-21(17-15-20)22(23)24-4-2/h10-17H,3-9H2,1-2H3
InChIKeyNUFIGUYQSHGGIP-UHFFFAOYSA-N
MW324.46 g/mol
LogP6.04
Rot. Bonds9

About ethyl 4-(4-heptylphenyl)benzoate

ethyl 4-(4-heptylphenyl)benzoate (PubChem CID 146004855) has the molecular formula C22H28O2 and a molecular weight of 324.46 g/mol. Its IUPAC name is ethyl 4-(4-heptylphenyl)benzoate.

Molecular Properties

Compound Nameethyl 4-(4-heptylphenyl)benzoate
PubChem CID146004855
Molecular FormulaC22H28O2
Molecular Weight324.46 g/mol
Exact Mass324.21
IUPAC Nameethyl 4-(4-heptylphenyl)benzoate
SMILESCCCCCCCc1ccc(-c2ccc(C(=O)OCC)cc2)cc1
InChIInChI=1S/C22H28O2/c1-3-5-6-7-8-9-18-10-12-19(13-11-18)20-14-16-21(17-15-20)22(23)24-4-2/h10-17H,3-9H2,1-2H3
InChIKeyNUFIGUYQSHGGIP-UHFFFAOYSA-N
XLogP6.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.46
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-octylbenzoate
CID 19591720
hexyl 4-(4-heptylphenyl)benzoate
CID 70501068
ethyl 4-(4-hexylphenoxy)benzoate
CID 142414889
pentyl 4-(4-butylphenyl)benzoate
CID 70501993
ethyl 2-methyl-4-(4-octylphenyl)benzoate
CID 25259037
2-methylbutyl 4-(4-octylphenyl)benzoate
CID 2851943
(4-hexylphenyl) 4-(4-pentylphenyl)benzoate
CID 54371034
ethyl 3-fluoro-4-(4-octylphenyl)benzoate
CID 25259038
(4-methylphenyl) 4-(4-heptylphenyl)benzoate
CID 54205578
(4-methyl-2-oxopentyl) 4-(4-hexylphenyl)benzoate
CID 139798414
hexadecyl 4-butylbenzoate
CID 530539
octyl 4-butylbenzoate
CID 518663

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-heptylphenyl)benzoate?
The IUPAC name of ethyl 4-(4-heptylphenyl)benzoate (CID 146004855) is ethyl 4-(4-heptylphenyl)benzoate.
What is the SMILES notation for ethyl 4-(4-heptylphenyl)benzoate?
The canonical SMILES for ethyl 4-(4-heptylphenyl)benzoate is CCCCCCCc1ccc(-c2ccc(C(=O)OCC)cc2)cc1.
What is the InChIKey of ethyl 4-(4-heptylphenyl)benzoate?
The InChIKey is NUFIGUYQSHGGIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O2/c1-3-5-6-7-8-9-18-10-12-19(13-11-18)20-14-16-21(17-15-20)22(23)24-4-2/h10-17H,3-9H2,1-2H3.
What are the key properties of ethyl 4-(4-heptylphenyl)benzoate?
ethyl 4-(4-heptylphenyl)benzoate has a molecular weight of 324.46 g/mol, XLogP of 6.04, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-heptylphenyl)benzoate is sourced from PubChem (CID 146004855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).