2-ethoxyethyl 3-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]benzoate

C23H27NO4 — CID 19172042

IUPAC2-ethoxyethyl 3-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]benzoate
SMILESCCOCCOC(=O)c1cccc(NC(=O)/C=C/c2ccc(C(C)C)cc2)c1
InChIInChI=1S/C23H27NO4/c1-4-27-14-15-28-23(26)20-6-5-7-21(16-20)24-22(25)13-10-18-8-11-19(12-9-18)17(2)3/h5-13,16-17H,4,14-15H2,1-3H3,(H,24,25)/b13-10+
InChIKeyAABDLJILTUPPQD-JLHYYAGUSA-N
MW381.47 g/mol
LogP4.66
Rot. Bonds9

About 2-ethoxyethyl 3-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]benzoate

2-ethoxyethyl 3-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]benzoate (PubChem CID 19172042) has the molecular formula C23H27NO4 and a molecular weight of 381.47 g/mol. Its IUPAC name is 2-ethoxyethyl 3-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Name2-ethoxyethyl 3-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]benzoate
PubChem CID19172042
Molecular FormulaC23H27NO4
Molecular Weight381.47 g/mol
Exact Mass381.19
IUPAC Name2-ethoxyethyl 3-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]benzoate
SMILESCCOCCOC(=O)c1cccc(NC(=O)/C=C/c2ccc(C(C)C)cc2)c1
InChIInChI=1S/C23H27NO4/c1-4-27-14-15-28-23(26)20-6-5-7-21(16-20)24-22(25)13-10-18-8-11-19(12-9-18)17(2)3/h5-13,16-17H,4,14-15H2,1-3H3,(H,24,25)/b13-10+
InChIKeyAABDLJILTUPPQD-JLHYYAGUSA-N
XLogP4.66
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 54.66
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

(E)-N-(3-ethylphenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 6161453
ethyl 4-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]benzoate
CID 766245
ethyl 4-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]benzoate
CID 766243
ethyl 3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate
CID 890217
ethyl 3-[3-(4-methoxyphenyl)prop-2-enoylamino]benzoate
CID 890216
ethyl 3-[3-(4-butoxyphenyl)prop-2-enoylamino]benzoate
CID 4138200
ethyl 3-[3-(3,4-dichlorophenyl)prop-2-enoylamino]benzoate
CID 4181122
(E)-N-(3-fluorophenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 785785
N-[3-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]phenyl]pentanamide
CID 6119425
propyl 3-[3-(4-ethoxy-3-methoxyphenyl)prop-2-enoylamino]benzoate
CID 3431507
ethyl 3-[(4-propan-2-ylbenzoyl)amino]benzoate
CID 1406449
methyl 3-[3-(4-chlorophenyl)prop-2-enoylamino]benzoate
CID 692491

Frequently Asked Questions

What is the IUPAC name of 2-ethoxyethyl 3-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]benzoate?
The IUPAC name of 2-ethoxyethyl 3-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]benzoate (CID 19172042) is 2-ethoxyethyl 3-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]benzoate.
What is the SMILES notation for 2-ethoxyethyl 3-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]benzoate?
The canonical SMILES for 2-ethoxyethyl 3-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]benzoate is CCOCCOC(=O)c1cccc(NC(=O)/C=C/c2ccc(C(C)C)cc2)c1.
What is the InChIKey of 2-ethoxyethyl 3-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]benzoate?
The InChIKey is AABDLJILTUPPQD-JLHYYAGUSA-N. The full InChI is InChI=1S/C23H27NO4/c1-4-27-14-15-28-23(26)20-6-5-7-21(16-20)24-22(25)13-10-18-8-11-19(12-9-18)17(2)3/h5-13,16-17H,4,14-15H2,1-3H3,(H,24,25)/b13-10+.
What are the key properties of 2-ethoxyethyl 3-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]benzoate?
2-ethoxyethyl 3-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]benzoate has a molecular weight of 381.47 g/mol, XLogP of 4.66, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxyethyl 3-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]benzoate is sourced from PubChem (CID 19172042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).