(Z)-3-(3-bromo-4-hydroxyphenyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide

C18H15BrN2O2 — CID 7275658

IUPAC(Z)-3-(3-bromo-4-hydroxyphenyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide
SMILESC[C@H](NC(=O)/C(C#N)=C\c1ccc(O)c(Br)c1)c1ccccc1
InChIInChI=1S/C18H15BrN2O2/c1-12(14-5-3-2-4-6-14)21-18(23)15(11-20)9-13-7-8-17(22)16(19)10-13/h2-10,12,22H,1H3,(H,21,23)/b15-9-/t12-/m0/s1
InChIKeySXYVRMOFZHJYDQ-ZENNRRHLSA-N
MW371.23 g/mol
LogP3.94
Rot. Bonds4

About (Z)-3-(3-bromo-4-hydroxyphenyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide

(Z)-3-(3-bromo-4-hydroxyphenyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide (PubChem CID 7275658) has the molecular formula C18H15BrN2O2 and a molecular weight of 371.23 g/mol. Its IUPAC name is (Z)-3-(3-bromo-4-hydroxyphenyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(3-bromo-4-hydroxyphenyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide
PubChem CID7275658
Molecular FormulaC18H15BrN2O2
Molecular Weight371.23 g/mol
Exact Mass370.03
IUPAC Name(Z)-3-(3-bromo-4-hydroxyphenyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide
SMILESC[C@H](NC(=O)/C(C#N)=C\c1ccc(O)c(Br)c1)c1ccccc1
InChIInChI=1S/C18H15BrN2O2/c1-12(14-5-3-2-4-6-14)21-18(23)15(11-20)9-13-7-8-17(22)16(19)10-13/h2-10,12,22H,1H3,(H,21,23)/b15-9-/t12-/m0/s1
InChIKeySXYVRMOFZHJYDQ-ZENNRRHLSA-N
XLogP3.94
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.23
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-cyano-3-(3,4-dihydroxyphenyl)-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 6710706
(Z)-3-(3-bromophenyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 40600136
(Z)-3-[3-bromo-4-(diethylamino)phenyl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 126239276
(Z)-3-(3-bromo-4-ethoxyphenyl)-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 126238501
(Z)-2-cyano-3-phenyl-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 99822584
(E)-2-cyano-N-[(1S)-1-phenylethyl]-3-(4-phenylphenyl)prop-2-enamide
CID 2095128
(E)-2-cyano-3-(4-cyanophenyl)-N-(1-phenylethyl)prop-2-enamide
CID 18775922
ethyl 2-[2-bromo-4-[2-cyano-3-oxo-3-(1-phenylethylamino)prop-1-enyl]phenoxy]acetate
CID 3148485
(Z)-3-(3-bromo-5-chloro-4-methoxyphenyl)-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 126242609
(E)-2-cyano-3-(3,5-dibromo-4-prop-2-enoxyphenyl)-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 31057164
(Z)-2-cyano-3-(3,5-dibromo-4-prop-2-ynoxyphenyl)-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 126261236
(E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 2378066

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3-bromo-4-hydroxyphenyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide?
The IUPAC name of (Z)-3-(3-bromo-4-hydroxyphenyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide (CID 7275658) is (Z)-3-(3-bromo-4-hydroxyphenyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide.
What is the SMILES notation for (Z)-3-(3-bromo-4-hydroxyphenyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide?
The canonical SMILES for (Z)-3-(3-bromo-4-hydroxyphenyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide is C[C@H](NC(=O)/C(C#N)=C\c1ccc(O)c(Br)c1)c1ccccc1.
What is the InChIKey of (Z)-3-(3-bromo-4-hydroxyphenyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide?
The InChIKey is SXYVRMOFZHJYDQ-ZENNRRHLSA-N. The full InChI is InChI=1S/C18H15BrN2O2/c1-12(14-5-3-2-4-6-14)21-18(23)15(11-20)9-13-7-8-17(22)16(19)10-13/h2-10,12,22H,1H3,(H,21,23)/b15-9-/t12-/m0/s1.
What are the key properties of (Z)-3-(3-bromo-4-hydroxyphenyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide?
(Z)-3-(3-bromo-4-hydroxyphenyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide has a molecular weight of 371.23 g/mol, XLogP of 3.94, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3-bromo-4-hydroxyphenyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide is sourced from PubChem (CID 7275658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).