hexyl 4-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]benzoate

C24H29NO4 — CID 19173123

IUPAChexyl 4-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]benzoate
SMILESCCCCCCOC(=O)c1ccc(NC(=O)/C=C/c2ccc(OCC)cc2)cc1
InChIInChI=1S/C24H29NO4/c1-3-5-6-7-18-29-24(27)20-11-13-21(14-12-20)25-23(26)17-10-19-8-15-22(16-9-19)28-4-2/h8-17H,3-7,18H2,1-2H3,(H,25,26)/b17-10+
InChIKeyNNOBZNKZIXNEJB-LICLKQGHSA-N
MW395.50 g/mol
LogP5.47
Rot. Bonds11

About hexyl 4-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]benzoate

hexyl 4-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]benzoate (PubChem CID 19173123) has the molecular formula C24H29NO4 and a molecular weight of 395.50 g/mol. Its IUPAC name is hexyl 4-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Namehexyl 4-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]benzoate
PubChem CID19173123
Molecular FormulaC24H29NO4
Molecular Weight395.50 g/mol
Exact Mass395.21
IUPAC Namehexyl 4-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]benzoate
SMILESCCCCCCOC(=O)c1ccc(NC(=O)/C=C/c2ccc(OCC)cc2)cc1
InChIInChI=1S/C24H29NO4/c1-3-5-6-7-18-29-24(27)20-11-13-21(14-12-20)25-23(26)17-10-19-8-15-22(16-9-19)28-4-2/h8-17H,3-7,18H2,1-2H3,(H,25,26)/b17-10+
InChIKeyNNOBZNKZIXNEJB-LICLKQGHSA-N
XLogP5.47
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.50
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

pentyl 4-[[(E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoyl]amino]benzoate
CID 19236800
propan-2-yl 4-[3-(4-butoxyphenyl)prop-2-enoylamino]benzoate
CID 4623630
N-(4-hexoxyphenyl)-3-(4-methylphenyl)prop-2-enamide
CID 4939379
butyl 4-[[(E)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enoyl]amino]benzoate
CID 19169814
undecyl 4-[3-(4-butoxyphenoxy)-3-oxoprop-1-enyl]benzoate
CID 91550878
methyl 4-[3-(4-propoxyphenyl)prop-2-enoylamino]benzoate
CID 3535563
heptyl 4-[(E)-3-(4-hexoxyphenoxy)-3-oxoprop-1-enyl]benzoate
CID 173161697
butyl 4-[[(Z)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoate
CID 2165276
pentyl 4-[(4-hexoxybenzoyl)amino]benzoate
CID 19170775
(E)-3-(4-ethoxyphenyl)-N-[4-(2-methoxyethoxy)phenyl]prop-2-enamide
CID 17227131
butyl 4-[[(Z)-but-2-enoyl]amino]benzoate
CID 97305674
butyl 4-(but-2-enoylamino)benzoate
CID 73010674

Frequently Asked Questions

What is the IUPAC name of hexyl 4-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]benzoate?
The IUPAC name of hexyl 4-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]benzoate (CID 19173123) is hexyl 4-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]benzoate.
What is the SMILES notation for hexyl 4-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]benzoate?
The canonical SMILES for hexyl 4-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]benzoate is CCCCCCOC(=O)c1ccc(NC(=O)/C=C/c2ccc(OCC)cc2)cc1.
What is the InChIKey of hexyl 4-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]benzoate?
The InChIKey is NNOBZNKZIXNEJB-LICLKQGHSA-N. The full InChI is InChI=1S/C24H29NO4/c1-3-5-6-7-18-29-24(27)20-11-13-21(14-12-20)25-23(26)17-10-19-8-15-22(16-9-19)28-4-2/h8-17H,3-7,18H2,1-2H3,(H,25,26)/b17-10+.
What are the key properties of hexyl 4-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]benzoate?
hexyl 4-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]benzoate has a molecular weight of 395.50 g/mol, XLogP of 5.47, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 4-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]benzoate is sourced from PubChem (CID 19173123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).