[4-(prop-2-enoylamino)phenyl] 3-ethylbenzoate

C18H17NO3 — CID 91204257

IUPAC[4-(prop-2-enoylamino)phenyl] 3-ethylbenzoate
SMILESC=CC(=O)Nc1ccc(OC(=O)c2cccc(CC)c2)cc1
InChIInChI=1S/C18H17NO3/c1-3-13-6-5-7-14(12-13)18(21)22-16-10-8-15(9-11-16)19-17(20)4-2/h4-12H,2-3H2,1H3,(H,19,20)
InChIKeyUUVBDZNJUYEYGW-UHFFFAOYSA-N
MW295.34 g/mol
LogP3.59
Rot. Bonds5

About [4-(prop-2-enoylamino)phenyl] 3-ethylbenzoate

[4-(prop-2-enoylamino)phenyl] 3-ethylbenzoate (PubChem CID 91204257) has the molecular formula C18H17NO3 and a molecular weight of 295.34 g/mol. Its IUPAC name is [4-(prop-2-enoylamino)phenyl] 3-ethylbenzoate.

Molecular Properties

Compound Name[4-(prop-2-enoylamino)phenyl] 3-ethylbenzoate
PubChem CID91204257
Molecular FormulaC18H17NO3
Molecular Weight295.34 g/mol
Exact Mass295.12
IUPAC Name[4-(prop-2-enoylamino)phenyl] 3-ethylbenzoate
SMILESC=CC(=O)Nc1ccc(OC(=O)c2cccc(CC)c2)cc1
InChIInChI=1S/C18H17NO3/c1-3-13-6-5-7-14(12-13)18(21)22-16-10-8-15(9-11-16)19-17(20)4-2/h4-12H,2-3H2,1H3,(H,19,20)
InChIKeyUUVBDZNJUYEYGW-UHFFFAOYSA-N
XLogP3.59
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethane;[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(prop-2-enoylamino)benzoate
CID 158715847
(4-acetamidophenyl) N-(3-ethylphenyl)carbamate
CID 3406901
chloro 3-ethylbenzoate
CID 142246460
[3-[[4-(prop-2-enoylamino)phenyl]methylcarbamoyl]phenyl] acetate
CID 108928514
[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(prop-2-enoylamino)benzoate
CID 118216332
3-oxo-3-[4-(prop-2-enoylamino)phenoxy]propanoic acid
CID 163511042
(4-benzamidophenyl) 3-ethoxybenzoate
CID 55883088
(4-ethylphenyl) 3-chlorobenzoate
CID 7314075
[4-(prop-2-enoylamino)phenyl] 2-bromo-2-methylpropanoate
CID 102031609
N-[4-(4-ethoxyanilino)phenyl]prop-2-enamide
CID 19795365
(2,3,4,5,6-pentafluorophenyl) 4-(prop-2-enoylamino)benzoate
CID 71412819
(4-prop-2-enoylphenyl) 4-ethylbenzoate
CID 123505415

Frequently Asked Questions

What is the IUPAC name of [4-(prop-2-enoylamino)phenyl] 3-ethylbenzoate?
The IUPAC name of [4-(prop-2-enoylamino)phenyl] 3-ethylbenzoate (CID 91204257) is [4-(prop-2-enoylamino)phenyl] 3-ethylbenzoate.
What is the SMILES notation for [4-(prop-2-enoylamino)phenyl] 3-ethylbenzoate?
The canonical SMILES for [4-(prop-2-enoylamino)phenyl] 3-ethylbenzoate is C=CC(=O)Nc1ccc(OC(=O)c2cccc(CC)c2)cc1.
What is the InChIKey of [4-(prop-2-enoylamino)phenyl] 3-ethylbenzoate?
The InChIKey is UUVBDZNJUYEYGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO3/c1-3-13-6-5-7-14(12-13)18(21)22-16-10-8-15(9-11-16)19-17(20)4-2/h4-12H,2-3H2,1H3,(H,19,20).
What are the key properties of [4-(prop-2-enoylamino)phenyl] 3-ethylbenzoate?
[4-(prop-2-enoylamino)phenyl] 3-ethylbenzoate has a molecular weight of 295.34 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(prop-2-enoylamino)phenyl] 3-ethylbenzoate is sourced from PubChem (CID 91204257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).