(E)-N-(4-bromophenyl)-N-[2-(tert-butylamino)-2-oxo-1-phenylethyl]-3-(4-chlorophenyl)prop-2-enamide

C27H26BrClN2O2 — CID 102343009

IUPAC(E)-N-(4-bromophenyl)-N-[2-(tert-butylamino)-2-oxo-1-phenylethyl]-3-(4-chlorophenyl)prop-2-enamide
SMILESCC(C)(C)NC(=O)C(c1ccccc1)N(C(=O)/C=C/c1ccc(Cl)cc1)c1ccc(Br)cc1
InChIInChI=1S/C27H26BrClN2O2/c1-27(2,3)30-26(33)25(20-7-5-4-6-8-20)31(23-16-12-21(28)13-17-23)24(32)18-11-19-9-14-22(29)15-10-19/h4-18,25H,1-3H3,(H,30,33)/b18-11+
InChIKeyQGGPPVXKONOUHL-WOJGMQOQSA-N
MW525.87 g/mol
LogP6.80
Rot. Bonds6

About (E)-N-(4-bromophenyl)-N-[2-(tert-butylamino)-2-oxo-1-phenylethyl]-3-(4-chlorophenyl)prop-2-enamide

(E)-N-(4-bromophenyl)-N-[2-(tert-butylamino)-2-oxo-1-phenylethyl]-3-(4-chlorophenyl)prop-2-enamide (PubChem CID 102343009) has the molecular formula C27H26BrClN2O2 and a molecular weight of 525.87 g/mol. Its IUPAC name is (E)-N-(4-bromophenyl)-N-[2-(tert-butylamino)-2-oxo-1-phenylethyl]-3-(4-chlorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(4-bromophenyl)-N-[2-(tert-butylamino)-2-oxo-1-phenylethyl]-3-(4-chlorophenyl)prop-2-enamide
PubChem CID102343009
Molecular FormulaC27H26BrClN2O2
Molecular Weight525.87 g/mol
Exact Mass524.09
IUPAC Name(E)-N-(4-bromophenyl)-N-[2-(tert-butylamino)-2-oxo-1-phenylethyl]-3-(4-chlorophenyl)prop-2-enamide
SMILESCC(C)(C)NC(=O)C(c1ccccc1)N(C(=O)/C=C/c1ccc(Cl)cc1)c1ccc(Br)cc1
InChIInChI=1S/C27H26BrClN2O2/c1-27(2,3)30-26(33)25(20-7-5-4-6-8-20)31(23-16-12-21(28)13-17-23)24(32)18-11-19-9-14-22(29)15-10-19/h4-18,25H,1-3H3,(H,30,33)/b18-11+
InChIKeyQGGPPVXKONOUHL-WOJGMQOQSA-N
XLogP6.80
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.87
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[2-(tert-butylamino)-1-(4-chlorophenyl)-2-oxoethyl]-N,3-diphenylprop-2-enamide
CID 154707342
(E)-N-[1-(4-bromophenyl)-2-(tert-butylamino)-2-oxoethyl]-N,3-diphenylprop-2-enamide
CID 154707340
(E)-N-[2-(tert-butylamino)-2-oxo-1-phenylethyl]-N,3-diphenylprop-2-enamide
CID 102343014
(E)-3-(4-bromophenyl)-N-[2-(4-chloroanilino)-2-oxoethyl]-N-methylprop-2-enamide
CID 9417172
2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-tert-butylpropanamide
CID 133146140
(E)-3-(4-chlorophenyl)-N-[2-(N-[(E)-3-(4-chlorophenyl)prop-2-enoyl]anilino)ethyl]-N-phenylprop-2-enamide
CID 17195945
N-[1-(5-bromo-3-pyridinyl)-2-(tert-butylamino)-2-oxoethyl]-N-(4-tert-butylphenyl)prop-2-enamide
CID 167746054
N-[2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl]-N-(4-tert-butylphenyl)prop-2-enamide
CID 146148668
2-bromo-N-[2-(tert-butylamino)-1-(4-chlorophenyl)-2-oxoethyl]-N-prop-2-ynylbenzamide
CID 102342300
(Z)-3-(4-chlorophenyl)-1-phenylprop-2-en-1-one
CID 7292267
N-[(1R)-2-(tert-butylamino)-1-(4-chlorophenyl)-2-oxoethyl]-N-(3-methylphenyl)thiadiazole-4-carboxamide
CID 25410234
1-bromo-4-[(E)-3,3-diphenylprop-1-enyl]benzene
CID 132851009

Frequently Asked Questions

What is the IUPAC name of (E)-N-(4-bromophenyl)-N-[2-(tert-butylamino)-2-oxo-1-phenylethyl]-3-(4-chlorophenyl)prop-2-enamide?
The IUPAC name of (E)-N-(4-bromophenyl)-N-[2-(tert-butylamino)-2-oxo-1-phenylethyl]-3-(4-chlorophenyl)prop-2-enamide (CID 102343009) is (E)-N-(4-bromophenyl)-N-[2-(tert-butylamino)-2-oxo-1-phenylethyl]-3-(4-chlorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(4-bromophenyl)-N-[2-(tert-butylamino)-2-oxo-1-phenylethyl]-3-(4-chlorophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(4-bromophenyl)-N-[2-(tert-butylamino)-2-oxo-1-phenylethyl]-3-(4-chlorophenyl)prop-2-enamide is CC(C)(C)NC(=O)C(c1ccccc1)N(C(=O)/C=C/c1ccc(Cl)cc1)c1ccc(Br)cc1.
What is the InChIKey of (E)-N-(4-bromophenyl)-N-[2-(tert-butylamino)-2-oxo-1-phenylethyl]-3-(4-chlorophenyl)prop-2-enamide?
The InChIKey is QGGPPVXKONOUHL-WOJGMQOQSA-N. The full InChI is InChI=1S/C27H26BrClN2O2/c1-27(2,3)30-26(33)25(20-7-5-4-6-8-20)31(23-16-12-21(28)13-17-23)24(32)18-11-19-9-14-22(29)15-10-19/h4-18,25H,1-3H3,(H,30,33)/b18-11+.
What are the key properties of (E)-N-(4-bromophenyl)-N-[2-(tert-butylamino)-2-oxo-1-phenylethyl]-3-(4-chlorophenyl)prop-2-enamide?
(E)-N-(4-bromophenyl)-N-[2-(tert-butylamino)-2-oxo-1-phenylethyl]-3-(4-chlorophenyl)prop-2-enamide has a molecular weight of 525.87 g/mol, XLogP of 6.80, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(4-bromophenyl)-N-[2-(tert-butylamino)-2-oxo-1-phenylethyl]-3-(4-chlorophenyl)prop-2-enamide is sourced from PubChem (CID 102343009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).