[(Z)-1-(4-bromophenyl)ethylideneamino] 2-phenylcyclopropane-1-carboxylate

C18H16BrNO2 — CID 5331309

IUPAC[(Z)-1-(4-bromophenyl)ethylideneamino] 2-phenylcyclopropane-1-carboxylate
SMILESC/C(=N/OC(=O)C1CC1c1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C18H16BrNO2/c1-12(13-7-9-15(19)10-8-13)20-22-18(21)17-11-16(17)14-5-3-2-4-6-14/h2-10,16-17H,11H2,1H3/b20-12-
InChIKeyUUDDXBQLDLZHPY-NDENLUEZSA-N
MW358.24 g/mol
LogP4.52
Rot. Bonds4

About [(Z)-1-(4-bromophenyl)ethylideneamino] 2-phenylcyclopropane-1-carboxylate

[(Z)-1-(4-bromophenyl)ethylideneamino] 2-phenylcyclopropane-1-carboxylate (PubChem CID 5331309) has the molecular formula C18H16BrNO2 and a molecular weight of 358.24 g/mol. Its IUPAC name is [(Z)-1-(4-bromophenyl)ethylideneamino] 2-phenylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name[(Z)-1-(4-bromophenyl)ethylideneamino] 2-phenylcyclopropane-1-carboxylate
PubChem CID5331309
Molecular FormulaC18H16BrNO2
Molecular Weight358.24 g/mol
Exact Mass357.04
IUPAC Name[(Z)-1-(4-bromophenyl)ethylideneamino] 2-phenylcyclopropane-1-carboxylate
SMILESC/C(=N/OC(=O)C1CC1c1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C18H16BrNO2/c1-12(13-7-9-15(19)10-8-13)20-22-18(21)17-11-16(17)14-5-3-2-4-6-14/h2-10,16-17H,11H2,1H3/b20-12-
InChIKeyUUDDXBQLDLZHPY-NDENLUEZSA-N
XLogP4.52
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.24
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(Z)-1-phenylethylideneamino] 2-phenylcyclopropane-1-carboxylate
CID 5372801
(1Z)-1-(4-bromophenyl)ethanone O-(spiro[2.3]hex-1-ylcarbonyl)oxime
CID 5920418
tert-butyl 5-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-3-phenyl-4H-1,2-oxazole-5-carboxylate
CID 101542219
tert-butyl (5R)-5-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-3-phenyl-4H-1,2-oxazole-5-carboxylate
CID 101960424
(4E)-4-[4-(4-bromophenyl)-2-fluorophenyl]-4-hydroxyiminobutanoic acid
CID 9907168
(4E)-4-[4-(4-bromophenyl)-3-fluorophenyl]-4-hydroxyiminobutanoic acid
CID 9907169
(4E)-4-[4-(4-bromo-2-fluorophenyl)phenyl]-4-hydroxyiminobutanoic acid
CID 18364129
4-(4'-Bromo-2'-fluoro-biphenyl-4-yl)-4-hydroxyimino-butyric acid
CID 73432314
4-[4-(4-Bromophenyl)-2-fluorophenyl]-4-hydroxyiminobutanoic acid
CID 85064838
4-[4-(4-Bromophenyl)-3-fluorophenyl]-4-hydroxyiminobutanoic acid
CID 85064839
4-[4-(4-Bromophenyl)-2,3,6-trifluorophenyl]-4-hydroxyiminobutanoic acid
CID 173253742
Methyl 4-(4-bromo-2-fluorophenyl)-4-hydroxyiminobutanoate
CID 178035648

Frequently Asked Questions

What is the IUPAC name of [(Z)-1-(4-bromophenyl)ethylideneamino] 2-phenylcyclopropane-1-carboxylate?
The IUPAC name of [(Z)-1-(4-bromophenyl)ethylideneamino] 2-phenylcyclopropane-1-carboxylate (CID 5331309) is [(Z)-1-(4-bromophenyl)ethylideneamino] 2-phenylcyclopropane-1-carboxylate.
What is the SMILES notation for [(Z)-1-(4-bromophenyl)ethylideneamino] 2-phenylcyclopropane-1-carboxylate?
The canonical SMILES for [(Z)-1-(4-bromophenyl)ethylideneamino] 2-phenylcyclopropane-1-carboxylate is C/C(=N/OC(=O)C1CC1c1ccccc1)c1ccc(Br)cc1.
What is the InChIKey of [(Z)-1-(4-bromophenyl)ethylideneamino] 2-phenylcyclopropane-1-carboxylate?
The InChIKey is UUDDXBQLDLZHPY-NDENLUEZSA-N. The full InChI is InChI=1S/C18H16BrNO2/c1-12(13-7-9-15(19)10-8-13)20-22-18(21)17-11-16(17)14-5-3-2-4-6-14/h2-10,16-17H,11H2,1H3/b20-12-.
What are the key properties of [(Z)-1-(4-bromophenyl)ethylideneamino] 2-phenylcyclopropane-1-carboxylate?
[(Z)-1-(4-bromophenyl)ethylideneamino] 2-phenylcyclopropane-1-carboxylate has a molecular weight of 358.24 g/mol, XLogP of 4.52, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-1-(4-bromophenyl)ethylideneamino] 2-phenylcyclopropane-1-carboxylate is sourced from PubChem (CID 5331309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).