N-[[3,5-dibromo-4-(4-methoxyphenoxy)phenyl]carbamoyl]-3-ethoxyprop-2-enamide

C19H18Br2N2O5 — CID 154239778

IUPACN-[[3,5-dibromo-4-(4-methoxyphenoxy)phenyl]carbamoyl]-3-ethoxyprop-2-enamide
SMILESCCOC=CC(=O)NC(=O)Nc1cc(Br)c(Oc2ccc(OC)cc2)c(Br)c1
InChIInChI=1S/C19H18Br2N2O5/c1-3-27-9-8-17(24)23-19(25)22-12-10-15(20)18(16(21)11-12)28-14-6-4-13(26-2)5-7-14/h4-11H,3H2,1-2H3,(H2,22,23,24,25)
InChIKeyCCJRZOOTGREBBC-UHFFFAOYSA-N
MW514.17 g/mol
LogP5.21
Rot. Bonds7

About N-[[3,5-dibromo-4-(4-methoxyphenoxy)phenyl]carbamoyl]-3-ethoxyprop-2-enamide

N-[[3,5-dibromo-4-(4-methoxyphenoxy)phenyl]carbamoyl]-3-ethoxyprop-2-enamide (PubChem CID 154239778) has the molecular formula C19H18Br2N2O5 and a molecular weight of 514.17 g/mol. Its IUPAC name is N-[[3,5-dibromo-4-(4-methoxyphenoxy)phenyl]carbamoyl]-3-ethoxyprop-2-enamide.

Molecular Properties

Compound NameN-[[3,5-dibromo-4-(4-methoxyphenoxy)phenyl]carbamoyl]-3-ethoxyprop-2-enamide
PubChem CID154239778
Molecular FormulaC19H18Br2N2O5
Molecular Weight514.17 g/mol
Exact Mass511.96
IUPAC NameN-[[3,5-dibromo-4-(4-methoxyphenoxy)phenyl]carbamoyl]-3-ethoxyprop-2-enamide
SMILESCCOC=CC(=O)NC(=O)Nc1cc(Br)c(Oc2ccc(OC)cc2)c(Br)c1
InChIInChI=1S/C19H18Br2N2O5/c1-3-27-9-8-17(24)23-19(25)22-12-10-15(20)18(16(21)11-12)28-14-6-4-13(26-2)5-7-14/h4-11H,3H2,1-2H3,(H2,22,23,24,25)
InChIKeyCCJRZOOTGREBBC-UHFFFAOYSA-N
XLogP5.21
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.17
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3,5-dibromo-4-(4-methoxyphenoxy)benzaldehyde
CID 86660065
4-[(2-bromo-5-methoxyphenyl)carbamoylamino]-4-oxobut-2-enoic acid
CID 77069957
1-[(4-methoxyphenyl)methyl]-3-(3,4,5-triethoxyphenyl)urea
CID 108869673
1-(3-bromo-4-methylphenyl)-3-[2-(4-methoxyphenoxy)ethyl]urea
CID 108990571
N-[2-[(3-bromo-4-methylphenyl)carbamoylamino]ethyl]-4-methoxybenzamide
CID 78892736
1,3-bis(4-methoxyphenyl)urea
CID 139045428
N-(3,5-dimethylphenyl)-4-(4-methoxyphenoxy)benzamide
CID 16651159
N-[(3-bromo-5-methoxyphenyl)carbamoyl]-2-chloroacetamide
CID 82860744
N-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]propanamide
CID 127050521
3-bromo-5-ethoxy-4-methoxy-N-[(4-methoxyphenyl)methyl]benzamide
CID 7959624
2-[3,5-dibromo-4-[1-[(dimethylamino)methyl]indol-5-yl]oxyanilino]-2-oxoacetic acid
CID 142086272
3,5-dibromo-N-(4-methoxyphenyl)benzamide
CID 114023535

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-dibromo-4-(4-methoxyphenoxy)phenyl]carbamoyl]-3-ethoxyprop-2-enamide?
The IUPAC name of N-[[3,5-dibromo-4-(4-methoxyphenoxy)phenyl]carbamoyl]-3-ethoxyprop-2-enamide (CID 154239778) is N-[[3,5-dibromo-4-(4-methoxyphenoxy)phenyl]carbamoyl]-3-ethoxyprop-2-enamide.
What is the SMILES notation for N-[[3,5-dibromo-4-(4-methoxyphenoxy)phenyl]carbamoyl]-3-ethoxyprop-2-enamide?
The canonical SMILES for N-[[3,5-dibromo-4-(4-methoxyphenoxy)phenyl]carbamoyl]-3-ethoxyprop-2-enamide is CCOC=CC(=O)NC(=O)Nc1cc(Br)c(Oc2ccc(OC)cc2)c(Br)c1.
What is the InChIKey of N-[[3,5-dibromo-4-(4-methoxyphenoxy)phenyl]carbamoyl]-3-ethoxyprop-2-enamide?
The InChIKey is CCJRZOOTGREBBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Br2N2O5/c1-3-27-9-8-17(24)23-19(25)22-12-10-15(20)18(16(21)11-12)28-14-6-4-13(26-2)5-7-14/h4-11H,3H2,1-2H3,(H2,22,23,24,25).
What are the key properties of N-[[3,5-dibromo-4-(4-methoxyphenoxy)phenyl]carbamoyl]-3-ethoxyprop-2-enamide?
N-[[3,5-dibromo-4-(4-methoxyphenoxy)phenyl]carbamoyl]-3-ethoxyprop-2-enamide has a molecular weight of 514.17 g/mol, XLogP of 5.21, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-dibromo-4-(4-methoxyphenoxy)phenyl]carbamoyl]-3-ethoxyprop-2-enamide is sourced from PubChem (CID 154239778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).