N-[4-formyl-2-[(2E,4Z)-5-hydroxypenta-2,4-dienoxy]phenyl]-3-(4-phenylmethoxyphenyl)propanamide

C28H27NO5 — CID 142099680

IUPACN-[4-formyl-2-[(2E,4Z)-5-hydroxypenta-2,4-dienoxy]phenyl]-3-(4-phenylmethoxyphenyl)propanamide
SMILESO=Cc1ccc(NC(=O)CCc2ccc(OCc3ccccc3)cc2)c(OC/C=C/C=C\O)c1
InChIInChI=1S/C28H27NO5/c30-17-5-2-6-18-33-27-19-24(20-31)11-15-26(27)29-28(32)16-12-22-9-13-25(14-10-22)34-21-23-7-3-1-4-8-23/h1-11,13-15,17,19-20,30H,12,16,18,21H2,(H,29,32)/b6-2+,17-5-
InChIKeyAQGXQPIEWWDTJX-AKOZPELHSA-N
MW457.53 g/mol
LogP5.66
Rot. Bonds12

About N-[4-formyl-2-[(2E,4Z)-5-hydroxypenta-2,4-dienoxy]phenyl]-3-(4-phenylmethoxyphenyl)propanamide

N-[4-formyl-2-[(2E,4Z)-5-hydroxypenta-2,4-dienoxy]phenyl]-3-(4-phenylmethoxyphenyl)propanamide (PubChem CID 142099680) has the molecular formula C28H27NO5 and a molecular weight of 457.53 g/mol. Its IUPAC name is N-[4-formyl-2-[(2E,4Z)-5-hydroxypenta-2,4-dienoxy]phenyl]-3-(4-phenylmethoxyphenyl)propanamide.

Molecular Properties

Compound NameN-[4-formyl-2-[(2E,4Z)-5-hydroxypenta-2,4-dienoxy]phenyl]-3-(4-phenylmethoxyphenyl)propanamide
PubChem CID142099680
Molecular FormulaC28H27NO5
Molecular Weight457.53 g/mol
Exact Mass457.19
IUPAC NameN-[4-formyl-2-[(2E,4Z)-5-hydroxypenta-2,4-dienoxy]phenyl]-3-(4-phenylmethoxyphenyl)propanamide
SMILESO=Cc1ccc(NC(=O)CCc2ccc(OCc3ccccc3)cc2)c(OC/C=C/C=C\O)c1
InChIInChI=1S/C28H27NO5/c30-17-5-2-6-18-33-27-19-24(20-31)11-15-26(27)29-28(32)16-12-22-9-13-25(14-10-22)34-21-23-7-3-1-4-8-23/h1-11,13-15,17,19-20,30H,12,16,18,21H2,(H,29,32)/b6-2+,17-5-
InChIKeyAQGXQPIEWWDTJX-AKOZPELHSA-N
XLogP5.66
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.53
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-(diethylamino)ethyl 3-(2-methylpropoxy)-4-[3-(4-phenylmethoxyphenyl)propanoylamino]benzoate
CID 142099691
3-(4-chlorophenyl)-N-(4-phenylmethoxyphenyl)propanamide
CID 19220831
N-(4-methyl-2-phenylmethoxyphenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 55889452
N-[2-oxo-2-(4-phenylmethoxyanilino)ethyl]-3-phenylpropanamide
CID 113000439
N,N'-bis[(4-phenylmethoxyphenyl)methylideneamino]butanediamide
CID 3730577
tert-butyl carbamate;2-(diethylamino)ethyl 3-(2-methylpropoxy)-4-[3-(4-phenylmethoxyphenyl)propanoylamino]benzoate
CID 142099696
3-[4-[(5-formyl-2-methoxyphenyl)methoxy]phenyl]propanoic acid
CID 4195976
3-[4-(methylsulfamoyl)phenyl]-N-(4-phenylmethoxyphenyl)propanamide
CID 27650136
N-(2-ethoxyphenyl)-3-phenylpropanamide
CID 849126
1-(4-phenylmethoxyphenyl)pentan-3-one
CID 18798710
N-(2-bromophenyl)-N'-[(4-phenylmethoxyphenyl)methylideneamino]butanediamide
CID 5244013
methyl 3-(4-phenylmethoxyphenyl)propanoate;3-(4-phenylmethoxyphenyl)propanoic acid
CID 161360857

Frequently Asked Questions

What is the IUPAC name of N-[4-formyl-2-[(2E,4Z)-5-hydroxypenta-2,4-dienoxy]phenyl]-3-(4-phenylmethoxyphenyl)propanamide?
The IUPAC name of N-[4-formyl-2-[(2E,4Z)-5-hydroxypenta-2,4-dienoxy]phenyl]-3-(4-phenylmethoxyphenyl)propanamide (CID 142099680) is N-[4-formyl-2-[(2E,4Z)-5-hydroxypenta-2,4-dienoxy]phenyl]-3-(4-phenylmethoxyphenyl)propanamide.
What is the SMILES notation for N-[4-formyl-2-[(2E,4Z)-5-hydroxypenta-2,4-dienoxy]phenyl]-3-(4-phenylmethoxyphenyl)propanamide?
The canonical SMILES for N-[4-formyl-2-[(2E,4Z)-5-hydroxypenta-2,4-dienoxy]phenyl]-3-(4-phenylmethoxyphenyl)propanamide is O=Cc1ccc(NC(=O)CCc2ccc(OCc3ccccc3)cc2)c(OC/C=C/C=C\O)c1.
What is the InChIKey of N-[4-formyl-2-[(2E,4Z)-5-hydroxypenta-2,4-dienoxy]phenyl]-3-(4-phenylmethoxyphenyl)propanamide?
The InChIKey is AQGXQPIEWWDTJX-AKOZPELHSA-N. The full InChI is InChI=1S/C28H27NO5/c30-17-5-2-6-18-33-27-19-24(20-31)11-15-26(27)29-28(32)16-12-22-9-13-25(14-10-22)34-21-23-7-3-1-4-8-23/h1-11,13-15,17,19-20,30H,12,16,18,21H2,(H,29,32)/b6-2+,17-5-.
What are the key properties of N-[4-formyl-2-[(2E,4Z)-5-hydroxypenta-2,4-dienoxy]phenyl]-3-(4-phenylmethoxyphenyl)propanamide?
N-[4-formyl-2-[(2E,4Z)-5-hydroxypenta-2,4-dienoxy]phenyl]-3-(4-phenylmethoxyphenyl)propanamide has a molecular weight of 457.53 g/mol, XLogP of 5.66, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-formyl-2-[(2E,4Z)-5-hydroxypenta-2,4-dienoxy]phenyl]-3-(4-phenylmethoxyphenyl)propanamide is sourced from PubChem (CID 142099680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).