prop-2-ynyl 3-bromo-4-[(3,4-dichlorophenyl)methoxy]benzoate

C17H11BrCl2O3 — CID 91683409

IUPACprop-2-ynyl 3-bromo-4-[(3,4-dichlorophenyl)methoxy]benzoate
SMILESC#CCOC(=O)c1ccc(OCc2ccc(Cl)c(Cl)c2)c(Br)c1
InChIInChI=1S/C17H11BrCl2O3/c1-2-7-22-17(21)12-4-6-16(13(18)9-12)23-10-11-3-5-14(19)15(20)8-11/h1,3-6,8-9H,7,10H2
InChIKeySJRUYSGJFFDHLD-UHFFFAOYSA-N
MW414.08 g/mol
LogP5.12
Rot. Bonds5

About prop-2-ynyl 3-bromo-4-[(3,4-dichlorophenyl)methoxy]benzoate

prop-2-ynyl 3-bromo-4-[(3,4-dichlorophenyl)methoxy]benzoate (PubChem CID 91683409) has the molecular formula C17H11BrCl2O3 and a molecular weight of 414.08 g/mol. Its IUPAC name is prop-2-ynyl 3-bromo-4-[(3,4-dichlorophenyl)methoxy]benzoate.

Molecular Properties

Compound Nameprop-2-ynyl 3-bromo-4-[(3,4-dichlorophenyl)methoxy]benzoate
PubChem CID91683409
Molecular FormulaC17H11BrCl2O3
Molecular Weight414.08 g/mol
Exact Mass411.93
IUPAC Nameprop-2-ynyl 3-bromo-4-[(3,4-dichlorophenyl)methoxy]benzoate
SMILESC#CCOC(=O)c1ccc(OCc2ccc(Cl)c(Cl)c2)c(Br)c1
InChIInChI=1S/C17H11BrCl2O3/c1-2-7-22-17(21)12-4-6-16(13(18)9-12)23-10-11-3-5-14(19)15(20)8-11/h1,3-6,8-9H,7,10H2
InChIKeySJRUYSGJFFDHLD-UHFFFAOYSA-N
XLogP5.12
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.08
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

prop-2-ynyl 4-[(3,4-dichlorophenyl)methoxy]-3-ethoxybenzoate
CID 91683453
3-bromo-4-[(3,4-dichlorophenyl)methoxy]benzohydrazide
CID 91683383
3-chloro-4-[(3,4-dichlorophenyl)methoxy]benzamide
CID 91683401
prop-2-ynyl 3-methoxy-4-phenylmethoxybenzoate
CID 91681830
prop-2-ynyl 3-bromo-5-chloro-4-[(4-nitrophenyl)methoxy]benzoate
CID 91686011
(4-methoxyphenyl)methyl 3-bromo-4-[(4-methoxyphenyl)methoxy]benzoate
CID 142526842
methyl 4-amino-3-[(3,4-dichlorophenyl)methoxy]benzoate
CID 43380152
(E)-3-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enamide
CID 91684801
3-chloro-4-[(3,4-dichlorophenyl)methoxy]benzohydrazide
CID 91683384
prop-2-ynyl 4-[(4-chlorophenyl)methoxy]benzoate
CID 13176547
4-[(3,4-dichlorophenyl)methoxy]-3-methoxybenzamide
CID 6458100
ethyl 3-bromo-4-phenylmethoxybenzoate
CID 54793242

Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl 3-bromo-4-[(3,4-dichlorophenyl)methoxy]benzoate?
The IUPAC name of prop-2-ynyl 3-bromo-4-[(3,4-dichlorophenyl)methoxy]benzoate (CID 91683409) is prop-2-ynyl 3-bromo-4-[(3,4-dichlorophenyl)methoxy]benzoate.
What is the SMILES notation for prop-2-ynyl 3-bromo-4-[(3,4-dichlorophenyl)methoxy]benzoate?
The canonical SMILES for prop-2-ynyl 3-bromo-4-[(3,4-dichlorophenyl)methoxy]benzoate is C#CCOC(=O)c1ccc(OCc2ccc(Cl)c(Cl)c2)c(Br)c1.
What is the InChIKey of prop-2-ynyl 3-bromo-4-[(3,4-dichlorophenyl)methoxy]benzoate?
The InChIKey is SJRUYSGJFFDHLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrCl2O3/c1-2-7-22-17(21)12-4-6-16(13(18)9-12)23-10-11-3-5-14(19)15(20)8-11/h1,3-6,8-9H,7,10H2.
What are the key properties of prop-2-ynyl 3-bromo-4-[(3,4-dichlorophenyl)methoxy]benzoate?
prop-2-ynyl 3-bromo-4-[(3,4-dichlorophenyl)methoxy]benzoate has a molecular weight of 414.08 g/mol, XLogP of 5.12, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl 3-bromo-4-[(3,4-dichlorophenyl)methoxy]benzoate is sourced from PubChem (CID 91683409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).