7-[4-(4-cyanophenoxy)carbonylphenyl]heptyl oxirane-2-carboxylate

C24H25NO5 — CID 20607665

IUPAC7-[4-(4-cyanophenoxy)carbonylphenyl]heptyl oxirane-2-carboxylate
SMILESN#Cc1ccc(OC(=O)c2ccc(CCCCCCCOC(=O)C3CO3)cc2)cc1
InChIInChI=1S/C24H25NO5/c25-16-19-9-13-21(14-10-19)30-23(26)20-11-7-18(8-12-20)6-4-2-1-3-5-15-28-24(27)22-17-29-22/h7-14,22H,1-6,15,17H2
InChIKeyQZUDIXAJCRVAHL-UHFFFAOYSA-N
MW407.47 g/mol
LogP4.21
Rot. Bonds11

About 7-[4-(4-cyanophenoxy)carbonylphenyl]heptyl oxirane-2-carboxylate

7-[4-(4-cyanophenoxy)carbonylphenyl]heptyl oxirane-2-carboxylate (PubChem CID 20607665) has the molecular formula C24H25NO5 and a molecular weight of 407.47 g/mol. Its IUPAC name is 7-[4-(4-cyanophenoxy)carbonylphenyl]heptyl oxirane-2-carboxylate.

Molecular Properties

Compound Name7-[4-(4-cyanophenoxy)carbonylphenyl]heptyl oxirane-2-carboxylate
PubChem CID20607665
Molecular FormulaC24H25NO5
Molecular Weight407.47 g/mol
Exact Mass407.17
IUPAC Name7-[4-(4-cyanophenoxy)carbonylphenyl]heptyl oxirane-2-carboxylate
SMILESN#Cc1ccc(OC(=O)c2ccc(CCCCCCCOC(=O)C3CO3)cc2)cc1
InChIInChI=1S/C24H25NO5/c25-16-19-9-13-21(14-10-19)30-23(26)20-11-7-18(8-12-20)6-4-2-1-3-5-15-28-24(27)22-17-29-22/h7-14,22H,1-6,15,17H2
InChIKeyQZUDIXAJCRVAHL-UHFFFAOYSA-N
XLogP4.21
TPSA88.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

CID 157384358
CID 157384358
7-[4-[2-(6-cyanonaphthalen-2-yl)ethynyl]phenyl]heptyl oxirane-2-carboxylate;(6-cyanonaphthalen-2-yl) 4-(7-prop-2-enoyloxyheptyl)benzoate
CID 160506172
7-[4-(2,3-dicyano-4-pentoxyphenoxy)carbonylphenyl]heptyl oxirane-2-carboxylate
CID 20721762
(4-ethoxyphenyl) 4-[6-[4-(4-cyanophenyl)phenyl]hexoxy]benzoate
CID 132961428
(4-cyanophenyl) 4-heptoxycarbonyloxybenzoate
CID 21404279
[4-(8-prop-2-enoyloxyoctoxycarbonyl)phenyl] 4-cyanobenzoate
CID 102401537
[4-(4-cyanophenyl)phenyl] 4-(6-acetyloxyhexoxy)benzoate
CID 144526746
[4-(7-prop-2-enoyloxyheptoxycarbonyl)phenyl] 4-cyanobenzoate
CID 102401535
[4-(4-cyanophenoxy)carbonylphenyl] 4-hexadecoxybenzoate
CID 122231894
[4-(4-cyanophenyl)phenyl] 4-propylbenzoate
CID 46864020
(4-hexylphenyl) 4-(4-cyanobenzoyl)oxy-3-methoxybenzoate
CID 71410617
[4-(4-cyanophenyl)phenyl] 4-[4-(2-prop-2-enoyloxyethynoxy)butyl]benzoate
CID 59095187

Frequently Asked Questions

What is the IUPAC name of 7-[4-(4-cyanophenoxy)carbonylphenyl]heptyl oxirane-2-carboxylate?
The IUPAC name of 7-[4-(4-cyanophenoxy)carbonylphenyl]heptyl oxirane-2-carboxylate (CID 20607665) is 7-[4-(4-cyanophenoxy)carbonylphenyl]heptyl oxirane-2-carboxylate.
What is the SMILES notation for 7-[4-(4-cyanophenoxy)carbonylphenyl]heptyl oxirane-2-carboxylate?
The canonical SMILES for 7-[4-(4-cyanophenoxy)carbonylphenyl]heptyl oxirane-2-carboxylate is N#Cc1ccc(OC(=O)c2ccc(CCCCCCCOC(=O)C3CO3)cc2)cc1.
What is the InChIKey of 7-[4-(4-cyanophenoxy)carbonylphenyl]heptyl oxirane-2-carboxylate?
The InChIKey is QZUDIXAJCRVAHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO5/c25-16-19-9-13-21(14-10-19)30-23(26)20-11-7-18(8-12-20)6-4-2-1-3-5-15-28-24(27)22-17-29-22/h7-14,22H,1-6,15,17H2.
What are the key properties of 7-[4-(4-cyanophenoxy)carbonylphenyl]heptyl oxirane-2-carboxylate?
7-[4-(4-cyanophenoxy)carbonylphenyl]heptyl oxirane-2-carboxylate has a molecular weight of 407.47 g/mol, XLogP of 4.21, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(4-cyanophenoxy)carbonylphenyl]heptyl oxirane-2-carboxylate is sourced from PubChem (CID 20607665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).