methyl 2-[(2-hydroxy-4-tetradecoxyphenyl)methylideneamino]-3-phenylpropanoate

C31H45NO4 — CID 171919299

IUPACmethyl 2-[(2-hydroxy-4-tetradecoxyphenyl)methylideneamino]-3-phenylpropanoate
SMILESCCCCCCCCCCCCCCOc1ccc(/C=N/C(Cc2ccccc2)C(=O)OC)c(O)c1
InChIInChI=1S/C31H45NO4/c1-3-4-5-6-7-8-9-10-11-12-13-17-22-36-28-21-20-27(30(33)24-28)25-32-29(31(34)35-2)23-26-18-15-14-16-19-26/h14-16,18-21,24-25,29,33H,3-13,17,22-23H2,1-2H3/b32-25+
InChIKeyCKKDVNKFSOZGED-WGPBWIAQSA-N
MW495.70 g/mol
LogP7.68
Rot. Bonds19

About methyl 2-[(2-hydroxy-4-tetradecoxyphenyl)methylideneamino]-3-phenylpropanoate

methyl 2-[(2-hydroxy-4-tetradecoxyphenyl)methylideneamino]-3-phenylpropanoate (PubChem CID 171919299) has the molecular formula C31H45NO4 and a molecular weight of 495.70 g/mol. Its IUPAC name is methyl 2-[(2-hydroxy-4-tetradecoxyphenyl)methylideneamino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 2-[(2-hydroxy-4-tetradecoxyphenyl)methylideneamino]-3-phenylpropanoate
PubChem CID171919299
Molecular FormulaC31H45NO4
Molecular Weight495.70 g/mol
Exact Mass495.33
IUPAC Namemethyl 2-[(2-hydroxy-4-tetradecoxyphenyl)methylideneamino]-3-phenylpropanoate
SMILESCCCCCCCCCCCCCCOc1ccc(/C=N/C(Cc2ccccc2)C(=O)OC)c(O)c1
InChIInChI=1S/C31H45NO4/c1-3-4-5-6-7-8-9-10-11-12-13-17-22-36-28-21-20-27(30(33)24-28)25-32-29(31(34)35-2)23-26-18-15-14-16-19-26/h14-16,18-21,24-25,29,33H,3-13,17,22-23H2,1-2H3/b32-25+
InChIKeyCKKDVNKFSOZGED-WGPBWIAQSA-N
XLogP7.68
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.70
LogP ≤ 57.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

5-dodecoxy-2-(2-phenylethyliminomethyl)phenol
CID 139071672
5-hexoxy-2-[(Z)-[(Z)-(4-hexoxy-2-hydroxyphenyl)methylidenehydrazinylidene]methyl]phenol
CID 136897173
5-heptoxy-2-[(4-methoxyphenyl)iminomethyl]phenol
CID 136805542
5-nonadecoxy-2-(octadecyliminomethyl)phenol
CID 136694995
2-[10-[(2-hydroxy-4-octadecoxyphenyl)methylideneamino]decyliminomethyl]-5-octadecoxyphenol
CID 136826625
5-hexoxy-2-(hexyliminomethyl)phenol
CID 136673235
2-[[4-[(2-hydroxy-4-octadecoxyphenyl)methylideneamino]phenyl]iminomethyl]-5-octadecoxyphenol
CID 136722312
2-(octadecyliminomethyl)-5-undecoxyphenol
CID 136694989
1-(4-hexoxy-2-hydroxyphenyl)-2-phenylethanone
CID 4534112
4-hexoxy-2-hydroxybenzaldehyde
CID 13147236
2-[(4-hexoxyphenyl)iminomethyl]-5-octoxyphenol
CID 136805582
2-[(4-octoxyphenyl)iminomethyl]-5-pentoxyphenol
CID 136805594

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-hydroxy-4-tetradecoxyphenyl)methylideneamino]-3-phenylpropanoate?
The IUPAC name of methyl 2-[(2-hydroxy-4-tetradecoxyphenyl)methylideneamino]-3-phenylpropanoate (CID 171919299) is methyl 2-[(2-hydroxy-4-tetradecoxyphenyl)methylideneamino]-3-phenylpropanoate.
What is the SMILES notation for methyl 2-[(2-hydroxy-4-tetradecoxyphenyl)methylideneamino]-3-phenylpropanoate?
The canonical SMILES for methyl 2-[(2-hydroxy-4-tetradecoxyphenyl)methylideneamino]-3-phenylpropanoate is CCCCCCCCCCCCCCOc1ccc(/C=N/C(Cc2ccccc2)C(=O)OC)c(O)c1.
What is the InChIKey of methyl 2-[(2-hydroxy-4-tetradecoxyphenyl)methylideneamino]-3-phenylpropanoate?
The InChIKey is CKKDVNKFSOZGED-WGPBWIAQSA-N. The full InChI is InChI=1S/C31H45NO4/c1-3-4-5-6-7-8-9-10-11-12-13-17-22-36-28-21-20-27(30(33)24-28)25-32-29(31(34)35-2)23-26-18-15-14-16-19-26/h14-16,18-21,24-25,29,33H,3-13,17,22-23H2,1-2H3/b32-25+.
What are the key properties of methyl 2-[(2-hydroxy-4-tetradecoxyphenyl)methylideneamino]-3-phenylpropanoate?
methyl 2-[(2-hydroxy-4-tetradecoxyphenyl)methylideneamino]-3-phenylpropanoate has a molecular weight of 495.70 g/mol, XLogP of 7.68, 19 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-hydroxy-4-tetradecoxyphenyl)methylideneamino]-3-phenylpropanoate is sourced from PubChem (CID 171919299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).