7-[4-[(4-butylphenyl)iminomethyl]phenyl]heptyl acetate

C26H35NO2 — CID 21049739

IUPAC7-[4-[(4-butylphenyl)iminomethyl]phenyl]heptyl acetate
SMILESCCCCc1ccc(/N=C/c2ccc(CCCCCCCOC(C)=O)cc2)cc1
InChIInChI=1S/C26H35NO2/c1-3-4-10-23-16-18-26(19-17-23)27-21-25-14-12-24(13-15-25)11-8-6-5-7-9-20-29-22(2)28/h12-19,21H,3-11,20H2,1-2H3/b27-21+
InChIKeyUHCIWUHUBZYVTC-SZXQPVLSSA-N
MW393.57 g/mol
LogP6.84
Rot. Bonds13

About 7-[4-[(4-butylphenyl)iminomethyl]phenyl]heptyl acetate

7-[4-[(4-butylphenyl)iminomethyl]phenyl]heptyl acetate (PubChem CID 21049739) has the molecular formula C26H35NO2 and a molecular weight of 393.57 g/mol. Its IUPAC name is 7-[4-[(4-butylphenyl)iminomethyl]phenyl]heptyl acetate.

Molecular Properties

Compound Name7-[4-[(4-butylphenyl)iminomethyl]phenyl]heptyl acetate
PubChem CID21049739
Molecular FormulaC26H35NO2
Molecular Weight393.57 g/mol
Exact Mass393.27
IUPAC Name7-[4-[(4-butylphenyl)iminomethyl]phenyl]heptyl acetate
SMILESCCCCc1ccc(/N=C/c2ccc(CCCCCCCOC(C)=O)cc2)cc1
InChIInChI=1S/C26H35NO2/c1-3-4-10-23-16-18-26(19-17-23)27-21-25-14-12-24(13-15-25)11-8-6-5-7-9-20-29-22(2)28/h12-19,21H,3-11,20H2,1-2H3/b27-21+
InChIKeyUHCIWUHUBZYVTC-SZXQPVLSSA-N
XLogP6.84
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.57
LogP ≤ 56.84
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

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[2-(4-Methylphenyl)-1-[(4-methylphenyl)diazenyl]ethyl] acetate
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Isobutyl 4-(4'-phenylbenzylideneamino)cinnamate
CID 129674742
Ethyl 2,2-dimethyl-3-phenyl-3-phenyliminopropanoate
CID 139248756
6-[4-[[4-(Trifluoromethyl)phenyl]iminomethyl]phenyl]hexyl propanoate
CID 101128336
Pentyl 3-[4-[(4-cyanophenyl)methylideneamino]phenyl]prop-2-enoate
CID 259774
(4-{[(E)-(4-isopropylphenyl)methylidene]amino}phenyl)acetic acid
CID 4051322
Ethyl 2-(4-methylphenyl)imino-2-phenylacetate
CID 20342433
[4-[(4-Butylphenyl)iminomethyl]phenyl]methyl prop-2-enoate
CID 20607638
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CID 20667893

Frequently Asked Questions

What is the IUPAC name of 7-[4-[(4-butylphenyl)iminomethyl]phenyl]heptyl acetate?
The IUPAC name of 7-[4-[(4-butylphenyl)iminomethyl]phenyl]heptyl acetate (CID 21049739) is 7-[4-[(4-butylphenyl)iminomethyl]phenyl]heptyl acetate.
What is the SMILES notation for 7-[4-[(4-butylphenyl)iminomethyl]phenyl]heptyl acetate?
The canonical SMILES for 7-[4-[(4-butylphenyl)iminomethyl]phenyl]heptyl acetate is CCCCc1ccc(/N=C/c2ccc(CCCCCCCOC(C)=O)cc2)cc1.
What is the InChIKey of 7-[4-[(4-butylphenyl)iminomethyl]phenyl]heptyl acetate?
The InChIKey is UHCIWUHUBZYVTC-SZXQPVLSSA-N. The full InChI is InChI=1S/C26H35NO2/c1-3-4-10-23-16-18-26(19-17-23)27-21-25-14-12-24(13-15-25)11-8-6-5-7-9-20-29-22(2)28/h12-19,21H,3-11,20H2,1-2H3/b27-21+.
What are the key properties of 7-[4-[(4-butylphenyl)iminomethyl]phenyl]heptyl acetate?
7-[4-[(4-butylphenyl)iminomethyl]phenyl]heptyl acetate has a molecular weight of 393.57 g/mol, XLogP of 6.84, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[(4-butylphenyl)iminomethyl]phenyl]heptyl acetate is sourced from PubChem (CID 21049739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).