prop-2-ynyl 3-bromo-5-chloro-4-[(4-nitrophenyl)methoxy]benzoate

C17H11BrClNO5 — CID 91686011

IUPACprop-2-ynyl 3-bromo-5-chloro-4-[(4-nitrophenyl)methoxy]benzoate
SMILESC#CCOC(=O)c1cc(Cl)c(OCc2ccc([N+](=O)[O-])cc2)c(Br)c1
InChIInChI=1S/C17H11BrClNO5/c1-2-7-24-17(21)12-8-14(18)16(15(19)9-12)25-10-11-3-5-13(6-4-11)20(22)23/h1,3-6,8-9H,7,10H2
InChIKeyDJHIEHMQOMUHGQ-UHFFFAOYSA-N
MW424.63 g/mol
LogP4.38
Rot. Bonds6

About prop-2-ynyl 3-bromo-5-chloro-4-[(4-nitrophenyl)methoxy]benzoate

prop-2-ynyl 3-bromo-5-chloro-4-[(4-nitrophenyl)methoxy]benzoate (PubChem CID 91686011) has the molecular formula C17H11BrClNO5 and a molecular weight of 424.63 g/mol. Its IUPAC name is prop-2-ynyl 3-bromo-5-chloro-4-[(4-nitrophenyl)methoxy]benzoate.

Molecular Properties

Compound Nameprop-2-ynyl 3-bromo-5-chloro-4-[(4-nitrophenyl)methoxy]benzoate
PubChem CID91686011
Molecular FormulaC17H11BrClNO5
Molecular Weight424.63 g/mol
Exact Mass422.95
IUPAC Nameprop-2-ynyl 3-bromo-5-chloro-4-[(4-nitrophenyl)methoxy]benzoate
SMILESC#CCOC(=O)c1cc(Cl)c(OCc2ccc([N+](=O)[O-])cc2)c(Br)c1
InChIInChI=1S/C17H11BrClNO5/c1-2-7-24-17(21)12-8-14(18)16(15(19)9-12)25-10-11-3-5-13(6-4-11)20(22)23/h1,3-6,8-9H,7,10H2
InChIKeyDJHIEHMQOMUHGQ-UHFFFAOYSA-N
XLogP4.38
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.63
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-5-chloro-4-[(4-nitrophenyl)methoxy]benzonitrile
CID 91685887
(4-nitrophenyl)methyl 4-[(2,6-dibromo-4-methylphenoxy)methyl]benzoate
CID 2383767
prop-2-ynyl 3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxybenzoate
CID 91683862
[2-(4-nitrophenyl)-2-oxoethyl] 4-[(2,6-dibromo-4-methylphenoxy)methyl]benzoate
CID 2388389
prop-2-ynyl 3-bromo-4-[(3,4-dichlorophenyl)methoxy]benzoate
CID 91683409
3-bromo-4-[(4-bromophenyl)methoxy]-5-chlorobenzoyl chloride
CID 91685943
prop-2-ynyl 3,5-dichloro-4-[(2-fluorophenyl)methoxy]benzoate
CID 91682729
(5E)-5-[[3-bromo-5-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 126051508
prop-2-ynyl 5-(2-chloro-5-nitrophenyl)furan-2-carboxylate
CID 95911155
[2-(4-nitrophenyl)-2-oxoethyl] 3-chloro-4-methoxy-5-phenylmethoxybenzoate
CID 4537628
4-[1-cyano-2-[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]ethenyl]benzoic acid
CID 2984062
1-(bromomethyl)-3,5-dichloro-2-[(4-nitrophenyl)methoxy]benzene
CID 43516353

Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl 3-bromo-5-chloro-4-[(4-nitrophenyl)methoxy]benzoate?
The IUPAC name of prop-2-ynyl 3-bromo-5-chloro-4-[(4-nitrophenyl)methoxy]benzoate (CID 91686011) is prop-2-ynyl 3-bromo-5-chloro-4-[(4-nitrophenyl)methoxy]benzoate.
What is the SMILES notation for prop-2-ynyl 3-bromo-5-chloro-4-[(4-nitrophenyl)methoxy]benzoate?
The canonical SMILES for prop-2-ynyl 3-bromo-5-chloro-4-[(4-nitrophenyl)methoxy]benzoate is C#CCOC(=O)c1cc(Cl)c(OCc2ccc([N+](=O)[O-])cc2)c(Br)c1.
What is the InChIKey of prop-2-ynyl 3-bromo-5-chloro-4-[(4-nitrophenyl)methoxy]benzoate?
The InChIKey is DJHIEHMQOMUHGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrClNO5/c1-2-7-24-17(21)12-8-14(18)16(15(19)9-12)25-10-11-3-5-13(6-4-11)20(22)23/h1,3-6,8-9H,7,10H2.
What are the key properties of prop-2-ynyl 3-bromo-5-chloro-4-[(4-nitrophenyl)methoxy]benzoate?
prop-2-ynyl 3-bromo-5-chloro-4-[(4-nitrophenyl)methoxy]benzoate has a molecular weight of 424.63 g/mol, XLogP of 4.38, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl 3-bromo-5-chloro-4-[(4-nitrophenyl)methoxy]benzoate is sourced from PubChem (CID 91686011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).