[4-(12-anilinododecoxy)phenyl]-phenylmethanone

C31H39NO2 — CID 15398969

IUPAC[4-(12-anilinododecoxy)phenyl]-phenylmethanone
SMILESO=C(c1ccccc1)c1ccc(OCCCCCCCCCCCCNc2ccccc2)cc1
InChIInChI=1S/C31H39NO2/c33-31(27-17-11-9-12-18-27)28-21-23-30(24-22-28)34-26-16-8-6-4-2-1-3-5-7-15-25-32-29-19-13-10-14-20-29/h9-14,17-24,32H,1-8,15-16,25-26H2
InChIKeyUMPSPIVVYVKBDM-UHFFFAOYSA-N
MW457.66 g/mol
LogP8.31
Rot. Bonds17

About [4-(12-anilinododecoxy)phenyl]-phenylmethanone

[4-(12-anilinododecoxy)phenyl]-phenylmethanone (PubChem CID 15398969) has the molecular formula C31H39NO2 and a molecular weight of 457.66 g/mol. Its IUPAC name is [4-(12-anilinododecoxy)phenyl]-phenylmethanone.

Molecular Properties

Compound Name[4-(12-anilinododecoxy)phenyl]-phenylmethanone
PubChem CID15398969
Molecular FormulaC31H39NO2
Molecular Weight457.66 g/mol
Exact Mass457.30
IUPAC Name[4-(12-anilinododecoxy)phenyl]-phenylmethanone
SMILESO=C(c1ccccc1)c1ccc(OCCCCCCCCCCCCNc2ccccc2)cc1
InChIInChI=1S/C31H39NO2/c33-31(27-17-11-9-12-18-27)28-21-23-30(24-22-28)34-26-16-8-6-4-2-1-3-5-7-15-25-32-29-19-13-10-14-20-29/h9-14,17-24,32H,1-8,15-16,25-26H2
InChIKeyUMPSPIVVYVKBDM-UHFFFAOYSA-N
XLogP8.31
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.66
LogP ≤ 58.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-[8-(4-benzoylphenoxy)octoxy]phenyl]-phenylmethanone
CID 134886756
4-(3-phenoxypropylamino)benzamide
CID 60678988
N-[4-(4-methylphenoxy)butyl]aniline
CID 82096490
3-(3-phenoxypropylamino)benzoic acid
CID 82096044
11-(4-benzoylphenoxy)undecyl 2-bromo-2-methylpropanoate
CID 153483732
N-[10-(4-nitrophenoxy)decyl]aniline
CID 15706921
[4-[9-(dimethylamino)nonoxy]phenyl]-phenylmethanone
CID 19760990
12-(4-benzoylphenoxy)dodecylphosphonic acid
CID 86002204
6-(4-benzoylanilino)hexanal
CID 100969880
4-[4-(2-phenoxyethoxy)anilino]butan-1-ol
CID 54803419
[4-[2-(4-bromophenoxy)ethoxy]phenyl]-phenylmethanone
CID 7717760
[4-(2-aminooxyethoxy)phenyl]-phenylmethanone
CID 122389379

Frequently Asked Questions

What is the IUPAC name of [4-(12-anilinododecoxy)phenyl]-phenylmethanone?
The IUPAC name of [4-(12-anilinododecoxy)phenyl]-phenylmethanone (CID 15398969) is [4-(12-anilinododecoxy)phenyl]-phenylmethanone.
What is the SMILES notation for [4-(12-anilinododecoxy)phenyl]-phenylmethanone?
The canonical SMILES for [4-(12-anilinododecoxy)phenyl]-phenylmethanone is O=C(c1ccccc1)c1ccc(OCCCCCCCCCCCCNc2ccccc2)cc1.
What is the InChIKey of [4-(12-anilinododecoxy)phenyl]-phenylmethanone?
The InChIKey is UMPSPIVVYVKBDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39NO2/c33-31(27-17-11-9-12-18-27)28-21-23-30(24-22-28)34-26-16-8-6-4-2-1-3-5-7-15-25-32-29-19-13-10-14-20-29/h9-14,17-24,32H,1-8,15-16,25-26H2.
What are the key properties of [4-(12-anilinododecoxy)phenyl]-phenylmethanone?
[4-(12-anilinododecoxy)phenyl]-phenylmethanone has a molecular weight of 457.66 g/mol, XLogP of 8.31, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(12-anilinododecoxy)phenyl]-phenylmethanone is sourced from PubChem (CID 15398969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).