10-[4-[[(E)-3-(4-methylphenyl)prop-2-enylidene]amino]phenoxy]decyl 3,3-dimethylpentanoate

C33H47NO3 — CID 167024621

IUPAC10-[4-[[(E)-3-(4-methylphenyl)prop-2-enylidene]amino]phenoxy]decyl 3,3-dimethylpentanoate
SMILESCCC(C)(C)CC(=O)OCCCCCCCCCCOc1ccc(/N=C/C=C/c2ccc(C)cc2)cc1
InChIInChI=1S/C33H47NO3/c1-5-33(3,4)27-32(35)37-26-13-11-9-7-6-8-10-12-25-36-31-22-20-30(21-23-31)34-24-14-15-29-18-16-28(2)17-19-29/h14-24H,5-13,25-27H2,1-4H3/b15-14+,34-24+
InChIKeyGWUGHPRMSQRNDV-QAPWVKMNSA-N
MW505.74 g/mol
LogP9.28
Rot. Bonds18

About 10-[4-[[(E)-3-(4-methylphenyl)prop-2-enylidene]amino]phenoxy]decyl 3,3-dimethylpentanoate

10-[4-[[(E)-3-(4-methylphenyl)prop-2-enylidene]amino]phenoxy]decyl 3,3-dimethylpentanoate (PubChem CID 167024621) has the molecular formula C33H47NO3 and a molecular weight of 505.74 g/mol. Its IUPAC name is 10-[4-[[(E)-3-(4-methylphenyl)prop-2-enylidene]amino]phenoxy]decyl 3,3-dimethylpentanoate.

Molecular Properties

Compound Name10-[4-[[(E)-3-(4-methylphenyl)prop-2-enylidene]amino]phenoxy]decyl 3,3-dimethylpentanoate
PubChem CID167024621
Molecular FormulaC33H47NO3
Molecular Weight505.74 g/mol
Exact Mass505.36
IUPAC Name10-[4-[[(E)-3-(4-methylphenyl)prop-2-enylidene]amino]phenoxy]decyl 3,3-dimethylpentanoate
SMILESCCC(C)(C)CC(=O)OCCCCCCCCCCOc1ccc(/N=C/C=C/c2ccc(C)cc2)cc1
InChIInChI=1S/C33H47NO3/c1-5-33(3,4)27-32(35)37-26-13-11-9-7-6-8-10-12-25-36-31-22-20-30(21-23-31)34-24-14-15-29-18-16-28(2)17-19-29/h14-24H,5-13,25-27H2,1-4H3/b15-14+,34-24+
InChIKeyGWUGHPRMSQRNDV-QAPWVKMNSA-N
XLogP9.28
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.74
LogP ≤ 59.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

bis[5-[4-[(4-methylphenyl)iminomethyl]phenoxy]pentyl] benzene-1,2-dicarboxylate
CID 102065161
1-hexoxy-4-[(E)-2-(4-methylphenyl)ethenyl]benzene
CID 163706306
bis[6-[6-(4-methylphenoxy)hexoxy]-6-oxohexyl] butanedioate
CID 58027900
bis[3-[4-[(4-butoxyphenyl)iminomethyl]phenoxy]propyl] propanedioate
CID 101231338
(E)-3-[4-[6-(2,2-dimethylbutanoyloxy)hexoxy]phenyl]prop-2-enoic acid
CID 89449626
3-(4-methylphenyl)-1-(4-octadecoxyphenyl)prop-2-en-1-one
CID 70379262
4-[(4-heptoxyphenyl)methylideneamino]benzoic acid
CID 43836038
6-[4-[(4-nonoxyphenyl)iminomethyl]phenoxy]hexyl prop-2-enoate
CID 102071842
6-[4-[(4-decoxyphenyl)iminomethyl]phenoxy]hexyl prop-2-enoate
CID 102071844
ethyl 3-[4-[(E)-2-[4-(3-ethoxy-3-oxopropoxy)phenyl]ethenyl]phenoxy]propanoate
CID 12559678
6-[4-[(E)-3-oxoprop-1-enyl]phenoxy]hexyl 2-tert-butyl-2,4,4,5-tetramethylhexanoate
CID 155085430
8-[4-[(E)-3-oxoprop-1-enyl]phenoxy]octyl 2-tert-butyl-2,4,4,5-tetramethylhexanoate
CID 137491175

Frequently Asked Questions

What is the IUPAC name of 10-[4-[[(E)-3-(4-methylphenyl)prop-2-enylidene]amino]phenoxy]decyl 3,3-dimethylpentanoate?
The IUPAC name of 10-[4-[[(E)-3-(4-methylphenyl)prop-2-enylidene]amino]phenoxy]decyl 3,3-dimethylpentanoate (CID 167024621) is 10-[4-[[(E)-3-(4-methylphenyl)prop-2-enylidene]amino]phenoxy]decyl 3,3-dimethylpentanoate.
What is the SMILES notation for 10-[4-[[(E)-3-(4-methylphenyl)prop-2-enylidene]amino]phenoxy]decyl 3,3-dimethylpentanoate?
The canonical SMILES for 10-[4-[[(E)-3-(4-methylphenyl)prop-2-enylidene]amino]phenoxy]decyl 3,3-dimethylpentanoate is CCC(C)(C)CC(=O)OCCCCCCCCCCOc1ccc(/N=C/C=C/c2ccc(C)cc2)cc1.
What is the InChIKey of 10-[4-[[(E)-3-(4-methylphenyl)prop-2-enylidene]amino]phenoxy]decyl 3,3-dimethylpentanoate?
The InChIKey is GWUGHPRMSQRNDV-QAPWVKMNSA-N. The full InChI is InChI=1S/C33H47NO3/c1-5-33(3,4)27-32(35)37-26-13-11-9-7-6-8-10-12-25-36-31-22-20-30(21-23-31)34-24-14-15-29-18-16-28(2)17-19-29/h14-24H,5-13,25-27H2,1-4H3/b15-14+,34-24+.
What are the key properties of 10-[4-[[(E)-3-(4-methylphenyl)prop-2-enylidene]amino]phenoxy]decyl 3,3-dimethylpentanoate?
10-[4-[[(E)-3-(4-methylphenyl)prop-2-enylidene]amino]phenoxy]decyl 3,3-dimethylpentanoate has a molecular weight of 505.74 g/mol, XLogP of 9.28, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[4-[[(E)-3-(4-methylphenyl)prop-2-enylidene]amino]phenoxy]decyl 3,3-dimethylpentanoate is sourced from PubChem (CID 167024621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).