methyl (E)-3-[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enoate

C16H20BClO4 — CID 169110043

IUPACmethyl (E)-3-[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(B2OC(C)(C)C(C)(C)O2)c(Cl)c1
InChIInChI=1S/C16H20BClO4/c1-15(2)16(3,4)22-17(21-15)12-8-6-11(10-13(12)18)7-9-14(19)20-5/h6-10H,1-5H3/b9-7+
InChIKeyZRFOARHGIBFQDO-VQHVLOKHSA-N
MW322.60 g/mol
LogP2.83
Rot. Bonds3

About methyl (E)-3-[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enoate

methyl (E)-3-[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enoate (PubChem CID 169110043) has the molecular formula C16H20BClO4 and a molecular weight of 322.60 g/mol. Its IUPAC name is methyl (E)-3-[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enoate
PubChem CID169110043
Molecular FormulaC16H20BClO4
Molecular Weight322.60 g/mol
Exact Mass322.11
IUPAC Namemethyl (E)-3-[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(B2OC(C)(C)C(C)(C)O2)c(Cl)c1
InChIInChI=1S/C16H20BClO4/c1-15(2)16(3,4)22-17(21-15)12-8-6-11(10-13(12)18)7-9-14(19)20-5/h6-10H,1-5H3/b9-7+
InChIKeyZRFOARHGIBFQDO-VQHVLOKHSA-N
XLogP2.83
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.60
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(3,4,5-trichlorophenyl)prop-2-enoate
CID 169478850
(E)-3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enoic acid
CID 75487324
ethyl 2-[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate
CID 129010524
methyl 3-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enoate
CID 156757983
methyl 3-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enoate
CID 156757982
methyl (E)-3-[3,5-bis[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 11823692
(2S)-5-[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-cyclopentyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid
CID 66702204
methyl (E)-3-(3-amino-5-chloro-4-hydroxyphenyl)prop-2-enoate
CID 70539489
methyl 3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-enoate
CID 123594241
3-chloro-N-(1-methylcyclopropyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 176731238
methyl 3-(4-amino-3-fluorophenyl)prop-2-enoate
CID 169478768
methyl 3-(4-chloroquinolin-7-yl)prop-2-enoate
CID 169479536

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enoate (CID 169110043) is methyl (E)-3-[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enoate is COC(=O)/C=C/c1ccc(B2OC(C)(C)C(C)(C)O2)c(Cl)c1.
What is the InChIKey of methyl (E)-3-[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enoate?
The InChIKey is ZRFOARHGIBFQDO-VQHVLOKHSA-N. The full InChI is InChI=1S/C16H20BClO4/c1-15(2)16(3,4)22-17(21-15)12-8-6-11(10-13(12)18)7-9-14(19)20-5/h6-10H,1-5H3/b9-7+.
What are the key properties of methyl (E)-3-[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enoate?
methyl (E)-3-[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enoate has a molecular weight of 322.60 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enoate is sourced from PubChem (CID 169110043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).