propyl 4-[3-(4-bromophenyl)prop-2-enoylamino]benzoate

C19H18BrNO3 — CID 2930689

IUPACpropyl 4-[3-(4-bromophenyl)prop-2-enoylamino]benzoate
SMILESCCCOC(=O)c1ccc(NC(=O)C=Cc2ccc(Br)cc2)cc1
InChIInChI=1S/C19H18BrNO3/c1-2-13-24-19(23)15-6-10-17(11-7-15)21-18(22)12-5-14-3-8-16(20)9-4-14/h3-12H,2,13H2,1H3,(H,21,22)
InChIKeyABTMYPBCTYWOKX-UHFFFAOYSA-N
MW388.26 g/mol
LogP4.67
Rot. Bonds6

About propyl 4-[3-(4-bromophenyl)prop-2-enoylamino]benzoate

propyl 4-[3-(4-bromophenyl)prop-2-enoylamino]benzoate (PubChem CID 2930689) has the molecular formula C19H18BrNO3 and a molecular weight of 388.26 g/mol. Its IUPAC name is propyl 4-[3-(4-bromophenyl)prop-2-enoylamino]benzoate.

Molecular Properties

Compound Namepropyl 4-[3-(4-bromophenyl)prop-2-enoylamino]benzoate
PubChem CID2930689
Molecular FormulaC19H18BrNO3
Molecular Weight388.26 g/mol
Exact Mass387.05
IUPAC Namepropyl 4-[3-(4-bromophenyl)prop-2-enoylamino]benzoate
SMILESCCCOC(=O)c1ccc(NC(=O)C=Cc2ccc(Br)cc2)cc1
InChIInChI=1S/C19H18BrNO3/c1-2-13-24-19(23)15-6-10-17(11-7-15)21-18(22)12-5-14-3-8-16(20)9-4-14/h3-12H,2,13H2,1H3,(H,21,22)
InChIKeyABTMYPBCTYWOKX-UHFFFAOYSA-N
XLogP4.67
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.26
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

propyl 4-[3-(3-methoxy-4-propoxyphenyl)prop-2-enoylamino]benzoate
CID 3440541
hexyl 4-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]benzoate
CID 19173123
methyl 4-[3-(4-propoxyphenyl)prop-2-enoylamino]benzoate
CID 3535563
propyl 4-(3-phenylprop-2-enoylcarbamothioylamino)benzoate
CID 2905781
propyl 4-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]benzoate
CID 2292791
2-(diethylamino)ethyl 4-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]benzoate
CID 84552548
propyl 4-[3-(2-propoxyphenyl)prop-2-enoylamino]benzoate
CID 4278286
propyl 4-[[2-(4-bromoanilino)acetyl]amino]benzoate
CID 54810937
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
butyl 4-[[(Z)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoate
CID 2165276
propyl 4-(3-methylbut-2-enoylamino)benzoate
CID 19177461

Frequently Asked Questions

What is the IUPAC name of propyl 4-[3-(4-bromophenyl)prop-2-enoylamino]benzoate?
The IUPAC name of propyl 4-[3-(4-bromophenyl)prop-2-enoylamino]benzoate (CID 2930689) is propyl 4-[3-(4-bromophenyl)prop-2-enoylamino]benzoate.
What is the SMILES notation for propyl 4-[3-(4-bromophenyl)prop-2-enoylamino]benzoate?
The canonical SMILES for propyl 4-[3-(4-bromophenyl)prop-2-enoylamino]benzoate is CCCOC(=O)c1ccc(NC(=O)C=Cc2ccc(Br)cc2)cc1.
What is the InChIKey of propyl 4-[3-(4-bromophenyl)prop-2-enoylamino]benzoate?
The InChIKey is ABTMYPBCTYWOKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrNO3/c1-2-13-24-19(23)15-6-10-17(11-7-15)21-18(22)12-5-14-3-8-16(20)9-4-14/h3-12H,2,13H2,1H3,(H,21,22).
What are the key properties of propyl 4-[3-(4-bromophenyl)prop-2-enoylamino]benzoate?
propyl 4-[3-(4-bromophenyl)prop-2-enoylamino]benzoate has a molecular weight of 388.26 g/mol, XLogP of 4.67, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[3-(4-bromophenyl)prop-2-enoylamino]benzoate is sourced from PubChem (CID 2930689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).