(E)-3-(4-bromophenyl)-N-(3-hydroxy-4-methoxybutyl)prop-2-enamide

C14H18BrNO3 — CID 103876818

IUPAC(E)-3-(4-bromophenyl)-N-(3-hydroxy-4-methoxybutyl)prop-2-enamide
SMILESCOCC(O)CCNC(=O)/C=C/c1ccc(Br)cc1
InChIInChI=1S/C14H18BrNO3/c1-19-10-13(17)8-9-16-14(18)7-4-11-2-5-12(15)6-3-11/h2-7,13,17H,8-10H2,1H3,(H,16,18)/b7-4+
InChIKeyPWCFRAYCYJDDEP-QPJJXVBHSA-N
MW328.21 g/mol
LogP1.98
Rot. Bonds7

About (E)-3-(4-bromophenyl)-N-(3-hydroxy-4-methoxybutyl)prop-2-enamide

(E)-3-(4-bromophenyl)-N-(3-hydroxy-4-methoxybutyl)prop-2-enamide (PubChem CID 103876818) has the molecular formula C14H18BrNO3 and a molecular weight of 328.21 g/mol. Its IUPAC name is (E)-3-(4-bromophenyl)-N-(3-hydroxy-4-methoxybutyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-bromophenyl)-N-(3-hydroxy-4-methoxybutyl)prop-2-enamide
PubChem CID103876818
Molecular FormulaC14H18BrNO3
Molecular Weight328.21 g/mol
Exact Mass327.05
IUPAC Name(E)-3-(4-bromophenyl)-N-(3-hydroxy-4-methoxybutyl)prop-2-enamide
SMILESCOCC(O)CCNC(=O)/C=C/c1ccc(Br)cc1
InChIInChI=1S/C14H18BrNO3/c1-19-10-13(17)8-9-16-14(18)7-4-11-2-5-12(15)6-3-11/h2-7,13,17H,8-10H2,1H3,(H,16,18)/b7-4+
InChIKeyPWCFRAYCYJDDEP-QPJJXVBHSA-N
XLogP1.98
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-fluorophenyl)-N-(3-hydroxy-4-methoxybutyl)prop-2-enamide
CID 103877112
(E)-N-(3-hydroxy-4-methoxybutyl)-3-phenylprop-2-enamide
CID 113343565
(2S)-4-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]-2-hydroxybutanoic acid
CID 107834475
methyl 2-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]acetate
CID 43404674
(E)-N-(3-hydroxy-4-methoxybutyl)-3-(2-methylpyrazol-3-yl)prop-2-enamide
CID 103877666
3-(4-ethylphenyl)-N-(2-hydroxy-3-methoxypropyl)prop-2-enamide
CID 77024262
3-(4-bromophenoxy)-N-(3-hydroxy-4-methoxybutyl)propanamide
CID 103876915
(E)-3-(4-bromophenyl)-N-hexylprop-2-enamide
CID 6024199
(E)-3-(4-bromophenyl)-N-[(E)-pent-3-enyl]prop-2-enamide
CID 115627994
3-(4-methoxyphenyl)-N-(3-methylbutyl)prop-2-enamide
CID 3985990
N-(2-methoxyethyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 2927461
3-[3-(4-bromophenyl)prop-2-enoylamino]-2-methylpropanoic acid
CID 76953453

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-bromophenyl)-N-(3-hydroxy-4-methoxybutyl)prop-2-enamide?
The IUPAC name of (E)-3-(4-bromophenyl)-N-(3-hydroxy-4-methoxybutyl)prop-2-enamide (CID 103876818) is (E)-3-(4-bromophenyl)-N-(3-hydroxy-4-methoxybutyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(4-bromophenyl)-N-(3-hydroxy-4-methoxybutyl)prop-2-enamide?
The canonical SMILES for (E)-3-(4-bromophenyl)-N-(3-hydroxy-4-methoxybutyl)prop-2-enamide is COCC(O)CCNC(=O)/C=C/c1ccc(Br)cc1.
What is the InChIKey of (E)-3-(4-bromophenyl)-N-(3-hydroxy-4-methoxybutyl)prop-2-enamide?
The InChIKey is PWCFRAYCYJDDEP-QPJJXVBHSA-N. The full InChI is InChI=1S/C14H18BrNO3/c1-19-10-13(17)8-9-16-14(18)7-4-11-2-5-12(15)6-3-11/h2-7,13,17H,8-10H2,1H3,(H,16,18)/b7-4+.
What are the key properties of (E)-3-(4-bromophenyl)-N-(3-hydroxy-4-methoxybutyl)prop-2-enamide?
(E)-3-(4-bromophenyl)-N-(3-hydroxy-4-methoxybutyl)prop-2-enamide has a molecular weight of 328.21 g/mol, XLogP of 1.98, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-bromophenyl)-N-(3-hydroxy-4-methoxybutyl)prop-2-enamide is sourced from PubChem (CID 103876818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).