N-[(2Z)-2-[2-(4-phenylbutyl)-6,7-dihydrocyclopenta[g][1,3]benzoxazol-8-ylidene]ethyl]propanamide

C25H28N2O2 — CID 23725615

IUPACN-[(2Z)-2-[2-(4-phenylbutyl)-6,7-dihydrocyclopenta[g][1,3]benzoxazol-8-ylidene]ethyl]propanamide
SMILESCCC(=O)NC/C=C1/CCc2ccc3nc(CCCCc4ccccc4)oc3c21
InChIInChI=1S/C25H28N2O2/c1-2-22(28)26-17-16-20-13-12-19-14-15-21-25(24(19)20)29-23(27-21)11-7-6-10-18-8-4-3-5-9-18/h3-5,8-9,14-16H,2,6-7,10-13,17H2,1H3,(H,26,28)/b20-16-
InChIKeyYYENEWUPCQGDSL-SILNSSARSA-N
MW388.51 g/mol
LogP5.25
Rot. Bonds8

About N-[(2Z)-2-[2-(4-phenylbutyl)-6,7-dihydrocyclopenta[g][1,3]benzoxazol-8-ylidene]ethyl]propanamide

N-[(2Z)-2-[2-(4-phenylbutyl)-6,7-dihydrocyclopenta[g][1,3]benzoxazol-8-ylidene]ethyl]propanamide (PubChem CID 23725615) has the molecular formula C25H28N2O2 and a molecular weight of 388.51 g/mol. Its IUPAC name is N-[(2Z)-2-[2-(4-phenylbutyl)-6,7-dihydrocyclopenta[g][1,3]benzoxazol-8-ylidene]ethyl]propanamide.

Molecular Properties

Compound NameN-[(2Z)-2-[2-(4-phenylbutyl)-6,7-dihydrocyclopenta[g][1,3]benzoxazol-8-ylidene]ethyl]propanamide
PubChem CID23725615
Molecular FormulaC25H28N2O2
Molecular Weight388.51 g/mol
Exact Mass388.22
IUPAC NameN-[(2Z)-2-[2-(4-phenylbutyl)-6,7-dihydrocyclopenta[g][1,3]benzoxazol-8-ylidene]ethyl]propanamide
SMILESCCC(=O)NC/C=C1/CCc2ccc3nc(CCCCc4ccccc4)oc3c21
InChIInChI=1S/C25H28N2O2/c1-2-22(28)26-17-16-20-13-12-19-14-15-21-25(24(19)20)29-23(27-21)11-7-6-10-18-8-4-3-5-9-18/h3-5,8-9,14-16H,2,6-7,10-13,17H2,1H3,(H,26,28)/b20-16-
InChIKeyYYENEWUPCQGDSL-SILNSSARSA-N
XLogP5.25
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.51
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2Z)-2-[2-(4-phenylbutyl)-6,7-dihydrocyclopenta[g][1,3]benzoxazol-8-ylidene]ethyl]propanamide?
The IUPAC name of N-[(2Z)-2-[2-(4-phenylbutyl)-6,7-dihydrocyclopenta[g][1,3]benzoxazol-8-ylidene]ethyl]propanamide (CID 23725615) is N-[(2Z)-2-[2-(4-phenylbutyl)-6,7-dihydrocyclopenta[g][1,3]benzoxazol-8-ylidene]ethyl]propanamide.
What is the SMILES notation for N-[(2Z)-2-[2-(4-phenylbutyl)-6,7-dihydrocyclopenta[g][1,3]benzoxazol-8-ylidene]ethyl]propanamide?
The canonical SMILES for N-[(2Z)-2-[2-(4-phenylbutyl)-6,7-dihydrocyclopenta[g][1,3]benzoxazol-8-ylidene]ethyl]propanamide is CCC(=O)NC/C=C1/CCc2ccc3nc(CCCCc4ccccc4)oc3c21.
What is the InChIKey of N-[(2Z)-2-[2-(4-phenylbutyl)-6,7-dihydrocyclopenta[g][1,3]benzoxazol-8-ylidene]ethyl]propanamide?
The InChIKey is YYENEWUPCQGDSL-SILNSSARSA-N. The full InChI is InChI=1S/C25H28N2O2/c1-2-22(28)26-17-16-20-13-12-19-14-15-21-25(24(19)20)29-23(27-21)11-7-6-10-18-8-4-3-5-9-18/h3-5,8-9,14-16H,2,6-7,10-13,17H2,1H3,(H,26,28)/b20-16-.
What are the key properties of N-[(2Z)-2-[2-(4-phenylbutyl)-6,7-dihydrocyclopenta[g][1,3]benzoxazol-8-ylidene]ethyl]propanamide?
N-[(2Z)-2-[2-(4-phenylbutyl)-6,7-dihydrocyclopenta[g][1,3]benzoxazol-8-ylidene]ethyl]propanamide has a molecular weight of 388.51 g/mol, XLogP of 5.25, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2Z)-2-[2-(4-phenylbutyl)-6,7-dihydrocyclopenta[g][1,3]benzoxazol-8-ylidene]ethyl]propanamide is sourced from PubChem (CID 23725615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).