3-[4-[(4-decoxyphenyl)methylideneamino]-2-(2-methylbutyl)phenyl]prop-2-enoic acid

C31H43NO3 — CID 70186940

IUPAC3-[4-[(4-decoxyphenyl)methylideneamino]-2-(2-methylbutyl)phenyl]prop-2-enoic acid
SMILESCCCCCCCCCCOc1ccc(/C=N/c2ccc(C=CC(=O)O)c(CC(C)CC)c2)cc1
InChIInChI=1S/C31H43NO3/c1-4-6-7-8-9-10-11-12-21-35-30-18-13-26(14-19-30)24-32-29-17-15-27(16-20-31(33)34)28(23-29)22-25(3)5-2/h13-20,23-25H,4-12,21-22H2,1-3H3,(H,33,34)/b20-16?,32-24+
InChIKeyRZHUZNNRIZKPOG-NWZJBASHSA-N
MW477.69 g/mol
LogP8.64
Rot. Bonds17

About 3-[4-[(4-decoxyphenyl)methylideneamino]-2-(2-methylbutyl)phenyl]prop-2-enoic acid

3-[4-[(4-decoxyphenyl)methylideneamino]-2-(2-methylbutyl)phenyl]prop-2-enoic acid (PubChem CID 70186940) has the molecular formula C31H43NO3 and a molecular weight of 477.69 g/mol. Its IUPAC name is 3-[4-[(4-decoxyphenyl)methylideneamino]-2-(2-methylbutyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[(4-decoxyphenyl)methylideneamino]-2-(2-methylbutyl)phenyl]prop-2-enoic acid
PubChem CID70186940
Molecular FormulaC31H43NO3
Molecular Weight477.69 g/mol
Exact Mass477.32
IUPAC Name3-[4-[(4-decoxyphenyl)methylideneamino]-2-(2-methylbutyl)phenyl]prop-2-enoic acid
SMILESCCCCCCCCCCOc1ccc(/C=N/c2ccc(C=CC(=O)O)c(CC(C)CC)c2)cc1
InChIInChI=1S/C31H43NO3/c1-4-6-7-8-9-10-11-12-21-35-30-18-13-26(14-19-30)24-32-29-17-15-27(16-20-31(33)34)28(23-29)22-25(3)5-2/h13-20,23-25H,4-12,21-22H2,1-3H3,(H,33,34)/b20-16?,32-24+
InChIKeyRZHUZNNRIZKPOG-NWZJBASHSA-N
XLogP8.64
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.69
LogP ≤ 58.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(4-decoxyphenyl)prop-2-enoic acid
CID 3472198
N-(4-hexoxyphenyl)-1-[4-[(4-hexoxyphenyl)iminomethyl]phenyl]methanimine
CID 101374448
4-[(4-heptoxyphenyl)methylideneamino]benzoic acid
CID 43836038
4-[(4-decoxyphenyl)iminomethyl]-N,N-bis(2-methylpropyl)benzamide
CID 101349514
6-[4-[(4-decoxyphenyl)iminomethyl]phenoxy]hexyl prop-2-enoate
CID 102071844
6-[4-[(4-nonoxyphenyl)iminomethyl]phenoxy]hexyl prop-2-enoate
CID 102071842
4-[(4-dodecoxyphenyl)methylideneamino]phenol
CID 18443748
1-(4-ethoxyphenyl)-N-(4-hexadecoxyphenyl)methanimine
CID 102390426
[4-[(4-decoxyphenyl)diazenyl]phenyl] 3-[[4-[4-[(4-decoxyphenyl)diazenyl]phenoxy]carbonylphenyl]methylideneamino]benzoate
CID 102302521
1-(4-pentoxyphenyl)-N-[4-[8-[4-[(4-pentoxyphenyl)methylideneamino]phenyl]octyl]phenyl]methanimine
CID 101084662
1-(4-hexoxyphenyl)-N-(4-nonylphenyl)methanimine
CID 2753464
N-(4-decylphenyl)-1-(4-pentadecoxyphenyl)methanimine
CID 101243686

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-decoxyphenyl)methylideneamino]-2-(2-methylbutyl)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[(4-decoxyphenyl)methylideneamino]-2-(2-methylbutyl)phenyl]prop-2-enoic acid (CID 70186940) is 3-[4-[(4-decoxyphenyl)methylideneamino]-2-(2-methylbutyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[(4-decoxyphenyl)methylideneamino]-2-(2-methylbutyl)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[(4-decoxyphenyl)methylideneamino]-2-(2-methylbutyl)phenyl]prop-2-enoic acid is CCCCCCCCCCOc1ccc(/C=N/c2ccc(C=CC(=O)O)c(CC(C)CC)c2)cc1.
What is the InChIKey of 3-[4-[(4-decoxyphenyl)methylideneamino]-2-(2-methylbutyl)phenyl]prop-2-enoic acid?
The InChIKey is RZHUZNNRIZKPOG-NWZJBASHSA-N. The full InChI is InChI=1S/C31H43NO3/c1-4-6-7-8-9-10-11-12-21-35-30-18-13-26(14-19-30)24-32-29-17-15-27(16-20-31(33)34)28(23-29)22-25(3)5-2/h13-20,23-25H,4-12,21-22H2,1-3H3,(H,33,34)/b20-16?,32-24+.
What are the key properties of 3-[4-[(4-decoxyphenyl)methylideneamino]-2-(2-methylbutyl)phenyl]prop-2-enoic acid?
3-[4-[(4-decoxyphenyl)methylideneamino]-2-(2-methylbutyl)phenyl]prop-2-enoic acid has a molecular weight of 477.69 g/mol, XLogP of 8.64, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-decoxyphenyl)methylideneamino]-2-(2-methylbutyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 70186940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).