but-3-ynyl 4-(4-heptoxyphenyl)benzoate

C24H28O3 — CID 100939054

IUPACbut-3-ynyl 4-(4-heptoxyphenyl)benzoate
SMILESC#CCCOC(=O)c1ccc(-c2ccc(OCCCCCCC)cc2)cc1
InChIInChI=1S/C24H28O3/c1-3-5-7-8-9-19-26-23-16-14-21(15-17-23)20-10-12-22(13-11-20)24(25)27-18-6-4-2/h2,10-17H,3,5-9,18-19H2,1H3
InChIKeyJPZYOUJZCJMHOW-UHFFFAOYSA-N
MW364.49 g/mol
LogP5.88
Rot. Bonds11

About but-3-ynyl 4-(4-heptoxyphenyl)benzoate

but-3-ynyl 4-(4-heptoxyphenyl)benzoate (PubChem CID 100939054) has the molecular formula C24H28O3 and a molecular weight of 364.49 g/mol. Its IUPAC name is but-3-ynyl 4-(4-heptoxyphenyl)benzoate.

Molecular Properties

Compound Namebut-3-ynyl 4-(4-heptoxyphenyl)benzoate
PubChem CID100939054
Molecular FormulaC24H28O3
Molecular Weight364.49 g/mol
Exact Mass364.20
IUPAC Namebut-3-ynyl 4-(4-heptoxyphenyl)benzoate
SMILESC#CCCOC(=O)c1ccc(-c2ccc(OCCCCCCC)cc2)cc1
InChIInChI=1S/C24H28O3/c1-3-5-7-8-9-19-26-23-16-14-21(15-17-23)20-10-12-22(13-11-20)24(25)27-18-6-4-2/h2,10-17H,3,5-9,18-19H2,1H3
InChIKeyJPZYOUJZCJMHOW-UHFFFAOYSA-N
XLogP5.88
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.49
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

hex-5-ynyl 4-(4-heptoxyphenyl)benzoate
CID 100939053
pent-4-ynyl 4-(4-nonoxyphenyl)benzoate
CID 101054054
pent-4-ynyl 4-[(4-dodecoxyphenyl)diazenyl]benzoate
CID 86244989
ethyl 4-(4-pentoxyphenyl)benzoate
CID 70928367
hexadecyl 4-(4-hexadecoxycarbonylphenyl)benzoate
CID 3498087
6-but-2-ynoyloxyhexyl 4-(4-heptoxyphenyl)benzoate
CID 101122641
[4-(4-hexoxyphenyl)phenyl] 4-decoxybenzoate
CID 59933307
octadecyl 4-ethynylbenzoate
CID 101180041
heptyl 4-ethynylbenzoate
CID 118588387
2-methoxyethyl 4-decoxybenzoate
CID 54021370
[4-[5-[4-[4-(4-tetradecoxyphenyl)benzoyl]oxyphenoxy]pentoxy]phenyl] 4-(4-tetradecoxyphenyl)benzoate
CID 122380528
(4-nonoxyphenyl) 4-(4-octoxyphenyl)benzoate
CID 23172652

Frequently Asked Questions

What is the IUPAC name of but-3-ynyl 4-(4-heptoxyphenyl)benzoate?
The IUPAC name of but-3-ynyl 4-(4-heptoxyphenyl)benzoate (CID 100939054) is but-3-ynyl 4-(4-heptoxyphenyl)benzoate.
What is the SMILES notation for but-3-ynyl 4-(4-heptoxyphenyl)benzoate?
The canonical SMILES for but-3-ynyl 4-(4-heptoxyphenyl)benzoate is C#CCCOC(=O)c1ccc(-c2ccc(OCCCCCCC)cc2)cc1.
What is the InChIKey of but-3-ynyl 4-(4-heptoxyphenyl)benzoate?
The InChIKey is JPZYOUJZCJMHOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28O3/c1-3-5-7-8-9-19-26-23-16-14-21(15-17-23)20-10-12-22(13-11-20)24(25)27-18-6-4-2/h2,10-17H,3,5-9,18-19H2,1H3.
What are the key properties of but-3-ynyl 4-(4-heptoxyphenyl)benzoate?
but-3-ynyl 4-(4-heptoxyphenyl)benzoate has a molecular weight of 364.49 g/mol, XLogP of 5.88, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-ynyl 4-(4-heptoxyphenyl)benzoate is sourced from PubChem (CID 100939054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).