1-[4-[2-[2-(4-propanoylphenyl)propyl]tricosyl]phenyl]propan-1-one

C44H70O2 — CID 173180890

IUPAC1-[4-[2-[2-(4-propanoylphenyl)propyl]tricosyl]phenyl]propan-1-one
SMILESCCCCCCCCCCCCCCCCCCCCCC(Cc1ccc(C(=O)CC)cc1)CC(C)c1ccc(C(=O)CC)cc1
InChIInChI=1S/C44H70O2/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-39(36-38-27-29-41(30-28-38)43(45)6-2)35-37(4)40-31-33-42(34-32-40)44(46)7-3/h27-34,37,39H,5-26,35-36H2,1-4H3
InChIKeyTVTRZPKPKZTJFL-UHFFFAOYSA-N
MW631.04 g/mol
LogP14.05
Rot. Bonds29

About 1-[4-[2-[2-(4-propanoylphenyl)propyl]tricosyl]phenyl]propan-1-one

1-[4-[2-[2-(4-propanoylphenyl)propyl]tricosyl]phenyl]propan-1-one (PubChem CID 173180890) has the molecular formula C44H70O2 and a molecular weight of 631.04 g/mol. Its IUPAC name is 1-[4-[2-[2-(4-propanoylphenyl)propyl]tricosyl]phenyl]propan-1-one.

Molecular Properties

Compound Name1-[4-[2-[2-(4-propanoylphenyl)propyl]tricosyl]phenyl]propan-1-one
PubChem CID173180890
Molecular FormulaC44H70O2
Molecular Weight631.04 g/mol
Exact Mass630.54
IUPAC Name1-[4-[2-[2-(4-propanoylphenyl)propyl]tricosyl]phenyl]propan-1-one
SMILESCCCCCCCCCCCCCCCCCCCCCC(Cc1ccc(C(=O)CC)cc1)CC(C)c1ccc(C(=O)CC)cc1
InChIInChI=1S/C44H70O2/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-39(36-38-27-29-41(30-28-38)43(45)6-2)35-37(4)40-31-33-42(34-32-40)44(46)7-3/h27-34,37,39H,5-26,35-36H2,1-4H3
InChIKeyTVTRZPKPKZTJFL-UHFFFAOYSA-N
XLogP14.05
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds29
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.04
LogP ≤ 514.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[2-(4-propanoylphenyl)propyl]tricosyl]phenyl]propan-1-one?
The IUPAC name of 1-[4-[2-[2-(4-propanoylphenyl)propyl]tricosyl]phenyl]propan-1-one (CID 173180890) is 1-[4-[2-[2-(4-propanoylphenyl)propyl]tricosyl]phenyl]propan-1-one.
What is the SMILES notation for 1-[4-[2-[2-(4-propanoylphenyl)propyl]tricosyl]phenyl]propan-1-one?
The canonical SMILES for 1-[4-[2-[2-(4-propanoylphenyl)propyl]tricosyl]phenyl]propan-1-one is CCCCCCCCCCCCCCCCCCCCCC(Cc1ccc(C(=O)CC)cc1)CC(C)c1ccc(C(=O)CC)cc1.
What is the InChIKey of 1-[4-[2-[2-(4-propanoylphenyl)propyl]tricosyl]phenyl]propan-1-one?
The InChIKey is TVTRZPKPKZTJFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H70O2/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-39(36-38-27-29-41(30-28-38)43(45)6-2)35-37(4)40-31-33-42(34-32-40)44(46)7-3/h27-34,37,39H,5-26,35-36H2,1-4H3.
What are the key properties of 1-[4-[2-[2-(4-propanoylphenyl)propyl]tricosyl]phenyl]propan-1-one?
1-[4-[2-[2-(4-propanoylphenyl)propyl]tricosyl]phenyl]propan-1-one has a molecular weight of 631.04 g/mol, XLogP of 14.05, 29 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[2-(4-propanoylphenyl)propyl]tricosyl]phenyl]propan-1-one is sourced from PubChem (CID 173180890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).