2-(4-bromophenyl)ethyl N-[3-(2-chloro-4-fluorophenyl)prop-2-enoylamino]carbamate

C18H15BrClFN2O3 — CID 6734363

IUPAC2-(4-bromophenyl)ethyl N-[3-(2-chloro-4-fluorophenyl)prop-2-enoylamino]carbamate
SMILESO=C(C=Cc1ccc(F)cc1Cl)NNC(=O)OCCc1ccc(Br)cc1
InChIInChI=1S/C18H15BrClFN2O3/c19-14-5-1-12(2-6-14)9-10-26-18(25)23-22-17(24)8-4-13-3-7-15(21)11-16(13)20/h1-8,11H,9-10H2,(H,22,24)(H,23,25)
InChIKeyMLUHQQVJCCNPQZ-UHFFFAOYSA-N
MW441.68 g/mol
LogP4.25
Rot. Bonds5

About 2-(4-bromophenyl)ethyl N-[3-(2-chloro-4-fluorophenyl)prop-2-enoylamino]carbamate

2-(4-bromophenyl)ethyl N-[3-(2-chloro-4-fluorophenyl)prop-2-enoylamino]carbamate (PubChem CID 6734363) has the molecular formula C18H15BrClFN2O3 and a molecular weight of 441.68 g/mol. Its IUPAC name is 2-(4-bromophenyl)ethyl N-[3-(2-chloro-4-fluorophenyl)prop-2-enoylamino]carbamate.

Molecular Properties

Compound Name2-(4-bromophenyl)ethyl N-[3-(2-chloro-4-fluorophenyl)prop-2-enoylamino]carbamate
PubChem CID6734363
Molecular FormulaC18H15BrClFN2O3
Molecular Weight441.68 g/mol
Exact Mass439.99
IUPAC Name2-(4-bromophenyl)ethyl N-[3-(2-chloro-4-fluorophenyl)prop-2-enoylamino]carbamate
SMILESO=C(C=Cc1ccc(F)cc1Cl)NNC(=O)OCCc1ccc(Br)cc1
InChIInChI=1S/C18H15BrClFN2O3/c19-14-5-1-12(2-6-14)9-10-26-18(25)23-22-17(24)8-4-13-3-7-15(21)11-16(13)20/h1-8,11H,9-10H2,(H,22,24)(H,23,25)
InChIKeyMLUHQQVJCCNPQZ-UHFFFAOYSA-N
XLogP4.25
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.68
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-fluorophenyl)ethyl N-[[(E)-3-(2-chloro-4-fluorophenyl)prop-2-enoyl]amino]carbamate
CID 45109530
(2,2-dichlorocyclopropyl)methyl N-[3-(2-chloro-4-fluorophenyl)prop-2-enoylamino]carbamate
CID 6710989
3-(2,4-dichlorophenyl)-N-[(4-fluorophenyl)methyl]prop-2-enamide
CID 887747
(E)-3-[2-chloro-4-(3-fluorophenyl)phenyl]-N-hydroxyprop-2-enamide
CID 70692229
benzyl N-[4-(2-chloro-4-fluorophenyl)but-3-enyl]carbamate
CID 170493581
(E)-3-[3-chloro-4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenyl]-N-hydroxyprop-2-enamide
CID 11508464
(E)-3-(2-chlorophenyl)-N-[3-(4-fluorophenyl)propyl]prop-2-enamide
CID 50874871
(E)-3-(4-bromo-2-chlorophenyl)prop-2-enoic acid
CID 52982958
(E)-3-(2-chloro-4-fluorophenyl)-N-[3-[3-[di(propan-2-yl)amino]propyl]-4-methoxyphenyl]prop-2-enamide
CID 70144072
(E)-3-(2,4-dichlorophenyl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]prop-2-enamide
CID 2541559
(E)-N-(4-bromo-2-methylphenyl)-3-(2,4-dichlorophenyl)prop-2-enamide
CID 1325728
(E)-3-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]prop-2-enamide
CID 134717207

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)ethyl N-[3-(2-chloro-4-fluorophenyl)prop-2-enoylamino]carbamate?
The IUPAC name of 2-(4-bromophenyl)ethyl N-[3-(2-chloro-4-fluorophenyl)prop-2-enoylamino]carbamate (CID 6734363) is 2-(4-bromophenyl)ethyl N-[3-(2-chloro-4-fluorophenyl)prop-2-enoylamino]carbamate.
What is the SMILES notation for 2-(4-bromophenyl)ethyl N-[3-(2-chloro-4-fluorophenyl)prop-2-enoylamino]carbamate?
The canonical SMILES for 2-(4-bromophenyl)ethyl N-[3-(2-chloro-4-fluorophenyl)prop-2-enoylamino]carbamate is O=C(C=Cc1ccc(F)cc1Cl)NNC(=O)OCCc1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenyl)ethyl N-[3-(2-chloro-4-fluorophenyl)prop-2-enoylamino]carbamate?
The InChIKey is MLUHQQVJCCNPQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrClFN2O3/c19-14-5-1-12(2-6-14)9-10-26-18(25)23-22-17(24)8-4-13-3-7-15(21)11-16(13)20/h1-8,11H,9-10H2,(H,22,24)(H,23,25).
What are the key properties of 2-(4-bromophenyl)ethyl N-[3-(2-chloro-4-fluorophenyl)prop-2-enoylamino]carbamate?
2-(4-bromophenyl)ethyl N-[3-(2-chloro-4-fluorophenyl)prop-2-enoylamino]carbamate has a molecular weight of 441.68 g/mol, XLogP of 4.25, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)ethyl N-[3-(2-chloro-4-fluorophenyl)prop-2-enoylamino]carbamate is sourced from PubChem (CID 6734363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).