[4-(4-dec-1-ynylbenzoyl)phenyl]-(4-dec-1-ynylphenyl)methanone

C40H46O2 — CID 101141033

IUPAC[4-(4-dec-1-ynylbenzoyl)phenyl]-(4-dec-1-ynylphenyl)methanone
SMILESCCCCCCCCC#Cc1ccc(C(=O)c2ccc(C(=O)c3ccc(C#CCCCCCCCC)cc3)cc2)cc1
InChIInChI=1S/C40H46O2/c1-3-5-7-9-11-13-15-17-19-33-21-25-35(26-22-33)39(41)37-29-31-38(32-30-37)40(42)36-27-23-34(24-28-36)20-18-16-14-12-10-8-6-4-2/h21-32H,3-16H2,1-2H3
InChIKeyJOPNZAOUSZHMFI-UHFFFAOYSA-N
MW558.81 g/mol
LogP10.35
Rot. Bonds16

About [4-(4-dec-1-ynylbenzoyl)phenyl]-(4-dec-1-ynylphenyl)methanone

[4-(4-dec-1-ynylbenzoyl)phenyl]-(4-dec-1-ynylphenyl)methanone (PubChem CID 101141033) has the molecular formula C40H46O2 and a molecular weight of 558.81 g/mol. Its IUPAC name is [4-(4-dec-1-ynylbenzoyl)phenyl]-(4-dec-1-ynylphenyl)methanone.

Molecular Properties

Compound Name[4-(4-dec-1-ynylbenzoyl)phenyl]-(4-dec-1-ynylphenyl)methanone
PubChem CID101141033
Molecular FormulaC40H46O2
Molecular Weight558.81 g/mol
Exact Mass558.35
IUPAC Name[4-(4-dec-1-ynylbenzoyl)phenyl]-(4-dec-1-ynylphenyl)methanone
SMILESCCCCCCCCC#Cc1ccc(C(=O)c2ccc(C(=O)c3ccc(C#CCCCCCCCC)cc3)cc2)cc1
InChIInChI=1S/C40H46O2/c1-3-5-7-9-11-13-15-17-19-33-21-25-35(26-22-33)39(41)37-29-31-38(32-30-37)40(42)36-27-23-34(24-28-36)20-18-16-14-12-10-8-6-4-2/h21-32H,3-16H2,1-2H3
InChIKeyJOPNZAOUSZHMFI-UHFFFAOYSA-N
XLogP10.35
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.81
LogP ≤ 510.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

S-(4-hept-1-ynylphenyl) 4-heptylbenzenecarbothioate
CID 102208817
1-chloro-4-dodec-1-ynylbenzene
CID 146003040
4-hexadeca-1,3-diynylbenzoate
CID 102596617
tridec-1-ynylbenzene
CID 19991064
(4-dec-1-ynylphenyl)phosphonic acid;methane
CID 161073886
ethane;non-1-ynylbenzene
CID 143616673
1-butoxy-4-[2-(4-oct-1-ynylphenyl)ethynyl]benzene
CID 67827476
1-non-1-ynyl-4-propan-2-ylbenzene
CID 146003569
methyl 4-nona-1,3-diynylbenzoate
CID 11184372
1-hept-1-ynyl-4-[2-(4-propylphenyl)ethynyl]benzene
CID 14439222
4-[[4-(4-hept-1-ynylphenyl)benzoyl]amino]butanoic acid
CID 70178074
ethane;methyl 2-methyl-4-oct-1-ynylbenzoate
CID 144791153

Frequently Asked Questions

What is the IUPAC name of [4-(4-dec-1-ynylbenzoyl)phenyl]-(4-dec-1-ynylphenyl)methanone?
The IUPAC name of [4-(4-dec-1-ynylbenzoyl)phenyl]-(4-dec-1-ynylphenyl)methanone (CID 101141033) is [4-(4-dec-1-ynylbenzoyl)phenyl]-(4-dec-1-ynylphenyl)methanone.
What is the SMILES notation for [4-(4-dec-1-ynylbenzoyl)phenyl]-(4-dec-1-ynylphenyl)methanone?
The canonical SMILES for [4-(4-dec-1-ynylbenzoyl)phenyl]-(4-dec-1-ynylphenyl)methanone is CCCCCCCCC#Cc1ccc(C(=O)c2ccc(C(=O)c3ccc(C#CCCCCCCCC)cc3)cc2)cc1.
What is the InChIKey of [4-(4-dec-1-ynylbenzoyl)phenyl]-(4-dec-1-ynylphenyl)methanone?
The InChIKey is JOPNZAOUSZHMFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46O2/c1-3-5-7-9-11-13-15-17-19-33-21-25-35(26-22-33)39(41)37-29-31-38(32-30-37)40(42)36-27-23-34(24-28-36)20-18-16-14-12-10-8-6-4-2/h21-32H,3-16H2,1-2H3.
What are the key properties of [4-(4-dec-1-ynylbenzoyl)phenyl]-(4-dec-1-ynylphenyl)methanone?
[4-(4-dec-1-ynylbenzoyl)phenyl]-(4-dec-1-ynylphenyl)methanone has a molecular weight of 558.81 g/mol, XLogP of 10.35, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-dec-1-ynylbenzoyl)phenyl]-(4-dec-1-ynylphenyl)methanone is sourced from PubChem (CID 101141033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).