1-[4-[4-[(4-octoxyphenyl)methylideneamino]phenyl]phenyl]dodecan-1-one

C39H53NO2 — CID 100997255

IUPAC1-[4-[4-[(4-octoxyphenyl)methylideneamino]phenyl]phenyl]dodecan-1-one
SMILESCCCCCCCCCCCC(=O)c1ccc(-c2ccc(/N=C/c3ccc(OCCCCCCCC)cc3)cc2)cc1
InChIInChI=1S/C39H53NO2/c1-3-5-7-9-11-12-13-14-16-18-39(41)36-23-21-34(22-24-36)35-25-27-37(28-26-35)40-32-33-19-29-38(30-20-33)42-31-17-15-10-8-6-4-2/h19-30,32H,3-18,31H2,1-2H3/b40-32+
InChIKeyMUWKVWIRTMHGNE-GGPBTZDJSA-N
MW567.86 g/mol
LogP11.95
Rot. Bonds22

About 1-[4-[4-[(4-octoxyphenyl)methylideneamino]phenyl]phenyl]dodecan-1-one

1-[4-[4-[(4-octoxyphenyl)methylideneamino]phenyl]phenyl]dodecan-1-one (PubChem CID 100997255) has the molecular formula C39H53NO2 and a molecular weight of 567.86 g/mol. Its IUPAC name is 1-[4-[4-[(4-octoxyphenyl)methylideneamino]phenyl]phenyl]dodecan-1-one.

Molecular Properties

Compound Name1-[4-[4-[(4-octoxyphenyl)methylideneamino]phenyl]phenyl]dodecan-1-one
PubChem CID100997255
Molecular FormulaC39H53NO2
Molecular Weight567.86 g/mol
Exact Mass567.41
IUPAC Name1-[4-[4-[(4-octoxyphenyl)methylideneamino]phenyl]phenyl]dodecan-1-one
SMILESCCCCCCCCCCCC(=O)c1ccc(-c2ccc(/N=C/c3ccc(OCCCCCCCC)cc3)cc2)cc1
InChIInChI=1S/C39H53NO2/c1-3-5-7-9-11-12-13-14-16-18-39(41)36-23-21-34(22-24-36)35-25-27-37(28-26-35)40-32-33-19-29-38(30-20-33)42-31-17-15-10-8-6-4-2/h19-30,32H,3-18,31H2,1-2H3/b40-32+
InChIKeyMUWKVWIRTMHGNE-GGPBTZDJSA-N
XLogP11.95
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.86
LogP ≤ 511.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-[(4-heptoxyphenyl)methylideneamino]benzoic acid
CID 43836038
N-(4-hexoxyphenyl)-1-[4-[(4-hexoxyphenyl)iminomethyl]phenyl]methanimine
CID 101374448
[4-[[4-[[4-(4-heptoxybenzoyl)oxyphenyl]iminomethyl]phenyl]methylideneamino]phenyl] 4-heptoxybenzoate
CID 102158254
methyl 4-[(4-dodecoxyphenyl)methylideneamino]benzoate
CID 102441391
[4-[4-[[4-[4-(4-hexadecoxybenzoyl)oxybenzoyl]oxyphenyl]iminomethyl]phenoxy]carbonylphenyl] 4-hexadecoxybenzoate
CID 122226106
[4-[[4-[2-[4-[[4-(4-hexoxybenzoyl)oxyphenyl]methylideneamino]phenoxy]ethoxy]phenyl]iminomethyl]phenyl] 4-hexoxybenzoate
CID 102027755
4-[(4-dodecoxyphenyl)methylideneamino]phenol
CID 18443748
1-(4-ethoxyphenyl)-N-(4-hexadecoxyphenyl)methanimine
CID 102390426
[4-[[4-[4-[(4-decoxyphenyl)iminomethyl]benzoyl]oxyphenyl]methyl]phenyl] 4-[(4-decoxyphenyl)iminomethyl]benzoate
CID 102596585
[3-[4-[(4-tetradecoxyphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(4-hexoxyphenyl)iminomethyl]benzoate
CID 102214417
N-(4-hexoxyphenyl)-1-(4-methoxyphenyl)methanimine
CID 86094874
1-[4-(2-hydroxyethoxy)phenyl]decan-1-one
CID 43833904

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(4-octoxyphenyl)methylideneamino]phenyl]phenyl]dodecan-1-one?
The IUPAC name of 1-[4-[4-[(4-octoxyphenyl)methylideneamino]phenyl]phenyl]dodecan-1-one (CID 100997255) is 1-[4-[4-[(4-octoxyphenyl)methylideneamino]phenyl]phenyl]dodecan-1-one.
What is the SMILES notation for 1-[4-[4-[(4-octoxyphenyl)methylideneamino]phenyl]phenyl]dodecan-1-one?
The canonical SMILES for 1-[4-[4-[(4-octoxyphenyl)methylideneamino]phenyl]phenyl]dodecan-1-one is CCCCCCCCCCCC(=O)c1ccc(-c2ccc(/N=C/c3ccc(OCCCCCCCC)cc3)cc2)cc1.
What is the InChIKey of 1-[4-[4-[(4-octoxyphenyl)methylideneamino]phenyl]phenyl]dodecan-1-one?
The InChIKey is MUWKVWIRTMHGNE-GGPBTZDJSA-N. The full InChI is InChI=1S/C39H53NO2/c1-3-5-7-9-11-12-13-14-16-18-39(41)36-23-21-34(22-24-36)35-25-27-37(28-26-35)40-32-33-19-29-38(30-20-33)42-31-17-15-10-8-6-4-2/h19-30,32H,3-18,31H2,1-2H3/b40-32+.
What are the key properties of 1-[4-[4-[(4-octoxyphenyl)methylideneamino]phenyl]phenyl]dodecan-1-one?
1-[4-[4-[(4-octoxyphenyl)methylideneamino]phenyl]phenyl]dodecan-1-one has a molecular weight of 567.86 g/mol, XLogP of 11.95, 22 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[(4-octoxyphenyl)methylideneamino]phenyl]phenyl]dodecan-1-one is sourced from PubChem (CID 100997255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).