4-(4-chloro-2,3-dihydro-1H-phenalen-1-yl)-N-hexylbutanamide

C23H30ClNO — CID 18466227

IUPAC4-(4-chloro-2,3-dihydro-1H-phenalen-1-yl)-N-hexylbutanamide
SMILESCCCCCCNC(=O)CCCC1CCc2c(Cl)ccc3cccc1c23
InChIInChI=1S/C23H30ClNO/c1-2-3-4-5-16-25-22(26)11-7-8-17-12-14-20-21(24)15-13-18-9-6-10-19(17)23(18)20/h6,9-10,13,15,17H,2-5,7-8,11-12,14,16H2,1H3,(H,25,26)
InChIKeyYNFRRMACSGHTDI-UHFFFAOYSA-N
MW371.95 g/mol
LogP6.39
Rot. Bonds9

About 4-(4-chloro-2,3-dihydro-1H-phenalen-1-yl)-N-hexylbutanamide

4-(4-chloro-2,3-dihydro-1H-phenalen-1-yl)-N-hexylbutanamide (PubChem CID 18466227) has the molecular formula C23H30ClNO and a molecular weight of 371.95 g/mol. Its IUPAC name is 4-(4-chloro-2,3-dihydro-1H-phenalen-1-yl)-N-hexylbutanamide.

Molecular Properties

Compound Name4-(4-chloro-2,3-dihydro-1H-phenalen-1-yl)-N-hexylbutanamide
PubChem CID18466227
Molecular FormulaC23H30ClNO
Molecular Weight371.95 g/mol
Exact Mass371.20
IUPAC Name4-(4-chloro-2,3-dihydro-1H-phenalen-1-yl)-N-hexylbutanamide
SMILESCCCCCCNC(=O)CCCC1CCc2c(Cl)ccc3cccc1c23
InChIInChI=1S/C23H30ClNO/c1-2-3-4-5-16-25-22(26)11-7-8-17-12-14-20-21(24)15-13-18-9-6-10-19(17)23(18)20/h6,9-10,13,15,17H,2-5,7-8,11-12,14,16H2,1H3,(H,25,26)
InChIKeyYNFRRMACSGHTDI-UHFFFAOYSA-N
XLogP6.39
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.95
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(4-methoxy-2,3-dihydro-1H-phenalen-1-yl)propyl]pentanamide
CID 18466087
4-pyren-1-yl-N-tetradecylbutanamide
CID 100986528
3-chloro-N-[2-(4-methoxy-2,3-dihydro-1H-phenalen-1-yl)ethyl]benzamide
CID 18466097
N-(4-pyren-1-ylbutyl)hexanamide
CID 173264566
3-(2-chlorophenoxy)-N-decylpropanamide
CID 108789478
N-[8-(dodecanoylamino)octyl]dodecanamide
CID 3273664
N-[6-(pentadecanoylamino)hexyl]pentadecanamide
CID 102117556
N-tetradecylpentanamide
CID 87172595
N-[8-(heptanoylamino)octyl]heptanamide
CID 3252783
N-octadecyloctanamide
CID 5161729
N-dodecylhexanamide
CID 3362981
N,N'-dihexadecyldecanediamide
CID 17080069

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-2,3-dihydro-1H-phenalen-1-yl)-N-hexylbutanamide?
The IUPAC name of 4-(4-chloro-2,3-dihydro-1H-phenalen-1-yl)-N-hexylbutanamide (CID 18466227) is 4-(4-chloro-2,3-dihydro-1H-phenalen-1-yl)-N-hexylbutanamide.
What is the SMILES notation for 4-(4-chloro-2,3-dihydro-1H-phenalen-1-yl)-N-hexylbutanamide?
The canonical SMILES for 4-(4-chloro-2,3-dihydro-1H-phenalen-1-yl)-N-hexylbutanamide is CCCCCCNC(=O)CCCC1CCc2c(Cl)ccc3cccc1c23.
What is the InChIKey of 4-(4-chloro-2,3-dihydro-1H-phenalen-1-yl)-N-hexylbutanamide?
The InChIKey is YNFRRMACSGHTDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClNO/c1-2-3-4-5-16-25-22(26)11-7-8-17-12-14-20-21(24)15-13-18-9-6-10-19(17)23(18)20/h6,9-10,13,15,17H,2-5,7-8,11-12,14,16H2,1H3,(H,25,26).
What are the key properties of 4-(4-chloro-2,3-dihydro-1H-phenalen-1-yl)-N-hexylbutanamide?
4-(4-chloro-2,3-dihydro-1H-phenalen-1-yl)-N-hexylbutanamide has a molecular weight of 371.95 g/mol, XLogP of 6.39, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-2,3-dihydro-1H-phenalen-1-yl)-N-hexylbutanamide is sourced from PubChem (CID 18466227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).