2-[5-chloro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenoxy]acetic acid

C22H31BClNO7 — CID 170810348

IUPAC2-[5-chloro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenoxy]acetic acid
SMILESCC(C)(C)OC(=O)NCC(=Cc1ccc(Cl)cc1OCC(=O)O)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C22H31BClNO7/c1-20(2,3)30-19(28)25-12-15(23-31-21(4,5)22(6,7)32-23)10-14-8-9-16(24)11-17(14)29-13-18(26)27/h8-11H,12-13H2,1-7H3,(H,25,28)(H,26,27)
InChIKeyVFEBALROIZJVTM-UHFFFAOYSA-N
MW467.76 g/mol
LogP4.34
Rot. Bonds7

About 2-[5-chloro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenoxy]acetic acid

2-[5-chloro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenoxy]acetic acid (PubChem CID 170810348) has the molecular formula C22H31BClNO7 and a molecular weight of 467.76 g/mol. Its IUPAC name is 2-[5-chloro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[5-chloro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenoxy]acetic acid
PubChem CID170810348
Molecular FormulaC22H31BClNO7
Molecular Weight467.76 g/mol
Exact Mass467.19
IUPAC Name2-[5-chloro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenoxy]acetic acid
SMILESCC(C)(C)OC(=O)NCC(=Cc1ccc(Cl)cc1OCC(=O)O)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C22H31BClNO7/c1-20(2,3)30-19(28)25-12-15(23-31-21(4,5)22(6,7)32-23)10-14-8-9-16(24)11-17(14)29-13-18(26)27/h8-11H,12-13H2,1-7H3,(H,25,28)(H,26,27)
InChIKeyVFEBALROIZJVTM-UHFFFAOYSA-N
XLogP4.34
TPSA103.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.76
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-(5-chloro-3-fluoro-2-hydroxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809539
tert-butyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(2,3,5-trichlorophenyl)prop-2-enyl]carbamate
CID 170809398
tert-butyl N-[3-(4-acetyl-2-chlorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809898
2,6-difluoro-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid
CID 170810101
tert-butyl N-[3-(3,5-dichlorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809163
tert-butyl N-[3-(2-fluoro-5-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809125
tert-butyl N-[3-(4-amino-6-chloro-3-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809224
tert-butyl N-[3-(5-chloro-2-hydroxy-3-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809475
tert-butyl N-[3-(5-amino-2-chlorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809277
tert-butyl N-[3-(5-chloro-2-methoxy-3-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809680
tert-butyl N-[3-[2-methoxy-4-(trifluoromethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170810337
tert-butyl N-[3-(3-chloro-2-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809134

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenoxy]acetic acid?
The IUPAC name of 2-[5-chloro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenoxy]acetic acid (CID 170810348) is 2-[5-chloro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[5-chloro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenoxy]acetic acid?
The canonical SMILES for 2-[5-chloro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenoxy]acetic acid is CC(C)(C)OC(=O)NCC(=Cc1ccc(Cl)cc1OCC(=O)O)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 2-[5-chloro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenoxy]acetic acid?
The InChIKey is VFEBALROIZJVTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31BClNO7/c1-20(2,3)30-19(28)25-12-15(23-31-21(4,5)22(6,7)32-23)10-14-8-9-16(24)11-17(14)29-13-18(26)27/h8-11H,12-13H2,1-7H3,(H,25,28)(H,26,27).
What are the key properties of 2-[5-chloro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenoxy]acetic acid?
2-[5-chloro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenoxy]acetic acid has a molecular weight of 467.76 g/mol, XLogP of 4.34, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenoxy]acetic acid is sourced from PubChem (CID 170810348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).