1-[4-(4-hydroxybut-1-ynyl)-3-methylphenyl]azepane-2,7-dione

C17H19NO3 — CID 60813007

IUPAC1-[4-(4-hydroxybut-1-ynyl)-3-methylphenyl]azepane-2,7-dione
SMILESCc1cc(N2C(=O)CCCCC2=O)ccc1C#CCCO
InChIInChI=1S/C17H19NO3/c1-13-12-15(10-9-14(13)6-4-5-11-19)18-16(20)7-2-3-8-17(18)21/h9-10,12,19H,2-3,5,7-8,11H2,1H3
InChIKeyKFADTKWLTANAEN-UHFFFAOYSA-N
MW285.34 g/mol
LogP2.16
Rot. Bonds2

About 1-[4-(4-hydroxybut-1-ynyl)-3-methylphenyl]azepane-2,7-dione

1-[4-(4-hydroxybut-1-ynyl)-3-methylphenyl]azepane-2,7-dione (PubChem CID 60813007) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is 1-[4-(4-hydroxybut-1-ynyl)-3-methylphenyl]azepane-2,7-dione.

Molecular Properties

Compound Name1-[4-(4-hydroxybut-1-ynyl)-3-methylphenyl]azepane-2,7-dione
PubChem CID60813007
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Name1-[4-(4-hydroxybut-1-ynyl)-3-methylphenyl]azepane-2,7-dione
SMILESCc1cc(N2C(=O)CCCCC2=O)ccc1C#CCCO
InChIInChI=1S/C17H19NO3/c1-13-12-15(10-9-14(13)6-4-5-11-19)18-16(20)7-2-3-8-17(18)21/h9-10,12,19H,2-3,5,7-8,11H2,1H3
InChIKeyKFADTKWLTANAEN-UHFFFAOYSA-N
XLogP2.16
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]hexanamide
CID 60802678
3,3,3-trifluoro-N-[4-(4-hydroxybut-1-ynyl)-3-methylphenyl]propanamide
CID 60804767
1-[2-Fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]azepane-2,7-dione
CID 60812833
1-[2-Fluoro-4-(4-hydroxybut-1-ynyl)phenyl]azepane-2,7-dione
CID 60813329
1-[4-Fluoro-2-(4-hydroxybut-1-ynyl)phenyl]azepane-2,7-dione
CID 60813495
1-[4-Fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]azepane-2,7-dione
CID 60814841
3,3,3-trifluoro-N-[3-(4-hydroxybut-1-ynyl)-4-methylphenyl]propanamide
CID 63334321
1-[2-Fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]azepan-2-one
CID 64299221
1-[2-Fluoro-4-(4-hydroxybut-1-ynyl)phenyl]azepan-2-one
CID 64299850
N-[3-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]hexanamide
CID 65435280
1-[3-Fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]azepane-2,7-dione
CID 65436367
1-[3-Fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]azepan-2-one
CID 65436769

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-hydroxybut-1-ynyl)-3-methylphenyl]azepane-2,7-dione?
The IUPAC name of 1-[4-(4-hydroxybut-1-ynyl)-3-methylphenyl]azepane-2,7-dione (CID 60813007) is 1-[4-(4-hydroxybut-1-ynyl)-3-methylphenyl]azepane-2,7-dione.
What is the SMILES notation for 1-[4-(4-hydroxybut-1-ynyl)-3-methylphenyl]azepane-2,7-dione?
The canonical SMILES for 1-[4-(4-hydroxybut-1-ynyl)-3-methylphenyl]azepane-2,7-dione is Cc1cc(N2C(=O)CCCCC2=O)ccc1C#CCCO.
What is the InChIKey of 1-[4-(4-hydroxybut-1-ynyl)-3-methylphenyl]azepane-2,7-dione?
The InChIKey is KFADTKWLTANAEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3/c1-13-12-15(10-9-14(13)6-4-5-11-19)18-16(20)7-2-3-8-17(18)21/h9-10,12,19H,2-3,5,7-8,11H2,1H3.
What are the key properties of 1-[4-(4-hydroxybut-1-ynyl)-3-methylphenyl]azepane-2,7-dione?
1-[4-(4-hydroxybut-1-ynyl)-3-methylphenyl]azepane-2,7-dione has a molecular weight of 285.34 g/mol, XLogP of 2.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-hydroxybut-1-ynyl)-3-methylphenyl]azepane-2,7-dione is sourced from PubChem (CID 60813007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).