8-(4-benzoylphenoxy)octyl 2-[4-(dimethylamino)phenyl]acetate

C31H37NO4 — CID 11496808

IUPAC8-(4-benzoylphenoxy)octyl 2-[4-(dimethylamino)phenyl]acetate
SMILESCN(C)c1ccc(CC(=O)OCCCCCCCCOc2ccc(C(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C31H37NO4/c1-32(2)28-18-14-25(15-19-28)24-30(33)36-23-11-6-4-3-5-10-22-35-29-20-16-27(17-21-29)31(34)26-12-8-7-9-13-26/h7-9,12-21H,3-6,10-11,22-24H2,1-2H3
InChIKeyBCEWIEBAZCRLAG-UHFFFAOYSA-N
MW487.64 g/mol
LogP6.49
Rot. Bonds15

About 8-(4-benzoylphenoxy)octyl 2-[4-(dimethylamino)phenyl]acetate

8-(4-benzoylphenoxy)octyl 2-[4-(dimethylamino)phenyl]acetate (PubChem CID 11496808) has the molecular formula C31H37NO4 and a molecular weight of 487.64 g/mol. Its IUPAC name is 8-(4-benzoylphenoxy)octyl 2-[4-(dimethylamino)phenyl]acetate.

Molecular Properties

Compound Name8-(4-benzoylphenoxy)octyl 2-[4-(dimethylamino)phenyl]acetate
PubChem CID11496808
Molecular FormulaC31H37NO4
Molecular Weight487.64 g/mol
Exact Mass487.27
IUPAC Name8-(4-benzoylphenoxy)octyl 2-[4-(dimethylamino)phenyl]acetate
SMILESCN(C)c1ccc(CC(=O)OCCCCCCCCOc2ccc(C(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C31H37NO4/c1-32(2)28-18-14-25(15-19-28)24-30(33)36-23-11-6-4-3-5-10-22-35-29-20-16-27(17-21-29)31(34)26-12-8-7-9-13-26/h7-9,12-21H,3-6,10-11,22-24H2,1-2H3
InChIKeyBCEWIEBAZCRLAG-UHFFFAOYSA-N
XLogP6.49
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.64
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[4-[8-(4-benzoylphenoxy)octoxy]phenyl]-phenylmethanone
CID 134886756
[4-[9-(dimethylamino)nonoxy]phenyl]-phenylmethanone
CID 19760990
8-[4-[(4-acetyloxyphenyl)methyl]phenoxy]octyl 4-benzoylbenzoate
CID 100957989
CID 154595634
CID 154595634
11-(4-benzoylphenoxy)undecyl 2-bromo-2-methylpropanoate
CID 153483732
[4-(dimethylamino)phenyl]-phenylmethanone
CID 10737
trimethyl-[4-[2-oxo-2-(8-phenoxyoctoxy)ethyl]phenyl]azanium
CID 18345332
2-hydroxyethyl 2-[4-(dimethylamino)phenyl]acetate
CID 139785604
[4-(2-aminooxyethoxy)phenyl]-phenylmethanone
CID 122389379
4-[2-[4-(dimethylamino)phenyl]ethoxy]benzoic acid
CID 66812492
[1-[8-[4-[4-(dimethylamino)benzoyl]oxyphenoxy]octoxy]-1-oxo-3-phenylpropan-2-yl]-trimethylazanium
CID 10233778
[4-[2-(dimethylamino)ethoxy]phenyl]-phenylmethanone;molybdenum
CID 159586330

Frequently Asked Questions

What is the IUPAC name of 8-(4-benzoylphenoxy)octyl 2-[4-(dimethylamino)phenyl]acetate?
The IUPAC name of 8-(4-benzoylphenoxy)octyl 2-[4-(dimethylamino)phenyl]acetate (CID 11496808) is 8-(4-benzoylphenoxy)octyl 2-[4-(dimethylamino)phenyl]acetate.
What is the SMILES notation for 8-(4-benzoylphenoxy)octyl 2-[4-(dimethylamino)phenyl]acetate?
The canonical SMILES for 8-(4-benzoylphenoxy)octyl 2-[4-(dimethylamino)phenyl]acetate is CN(C)c1ccc(CC(=O)OCCCCCCCCOc2ccc(C(=O)c3ccccc3)cc2)cc1.
What is the InChIKey of 8-(4-benzoylphenoxy)octyl 2-[4-(dimethylamino)phenyl]acetate?
The InChIKey is BCEWIEBAZCRLAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37NO4/c1-32(2)28-18-14-25(15-19-28)24-30(33)36-23-11-6-4-3-5-10-22-35-29-20-16-27(17-21-29)31(34)26-12-8-7-9-13-26/h7-9,12-21H,3-6,10-11,22-24H2,1-2H3.
What are the key properties of 8-(4-benzoylphenoxy)octyl 2-[4-(dimethylamino)phenyl]acetate?
8-(4-benzoylphenoxy)octyl 2-[4-(dimethylamino)phenyl]acetate has a molecular weight of 487.64 g/mol, XLogP of 6.49, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-benzoylphenoxy)octyl 2-[4-(dimethylamino)phenyl]acetate is sourced from PubChem (CID 11496808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).