2-(2-chlorophenyl)ethyl N-[3-methyl-5-[4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]phenyl]-1,2-oxazol-4-yl]carbamate

C26H30BClN2O5 — CID 68750827

IUPAC2-(2-chlorophenyl)ethyl N-[3-methyl-5-[4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]phenyl]-1,2-oxazol-4-yl]carbamate
SMILESCc1noc(-c2ccc(CB3OC(C)(C)C(C)(C)O3)cc2)c1NC(=O)OCCc1ccccc1Cl
InChIInChI=1S/C26H30BClN2O5/c1-17-22(29-24(31)32-15-14-19-8-6-7-9-21(19)28)23(33-30-17)20-12-10-18(11-13-20)16-27-34-25(2,3)26(4,5)35-27/h6-13H,14-16H2,1-5H3,(H,29,31)
InChIKeySJPQQMADDACAER-UHFFFAOYSA-N
MW496.80 g/mol
LogP6.27
Rot. Bonds7

About 2-(2-chlorophenyl)ethyl N-[3-methyl-5-[4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]phenyl]-1,2-oxazol-4-yl]carbamate

2-(2-chlorophenyl)ethyl N-[3-methyl-5-[4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]phenyl]-1,2-oxazol-4-yl]carbamate (PubChem CID 68750827) has the molecular formula C26H30BClN2O5 and a molecular weight of 496.80 g/mol. Its IUPAC name is 2-(2-chlorophenyl)ethyl N-[3-methyl-5-[4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]phenyl]-1,2-oxazol-4-yl]carbamate.

Molecular Properties

Compound Name2-(2-chlorophenyl)ethyl N-[3-methyl-5-[4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]phenyl]-1,2-oxazol-4-yl]carbamate
PubChem CID68750827
Molecular FormulaC26H30BClN2O5
Molecular Weight496.80 g/mol
Exact Mass496.19
IUPAC Name2-(2-chlorophenyl)ethyl N-[3-methyl-5-[4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]phenyl]-1,2-oxazol-4-yl]carbamate
SMILESCc1noc(-c2ccc(CB3OC(C)(C)C(C)(C)O3)cc2)c1NC(=O)OCCc1ccccc1Cl
InChIInChI=1S/C26H30BClN2O5/c1-17-22(29-24(31)32-15-14-19-8-6-7-9-21(19)28)23(33-30-17)20-12-10-18(11-13-20)16-27-34-25(2,3)26(4,5)35-27/h6-13H,14-16H2,1-5H3,(H,29,31)
InChIKeySJPQQMADDACAER-UHFFFAOYSA-N
XLogP6.27
TPSA82.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.80
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[[4-[4-[2-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]phenyl]acetic acid
CID 68754099
methyl 2-[4-[4-[4-[2-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetate
CID 67368565
methyl 2-[3-[[4-[4-[2-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]phenyl]acetate
CID 68749822
2-[5-[4-[4-[2-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]-3-pyridinyl]acetic acid
CID 68753323
methyl 2-[3-[4-[2-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]benzoate
CID 68754337
2-(2-methylphenyl)ethyl N-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]carbamate
CID 123769506
2-[4-[4-[4-[2-(2-fluorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid
CID 67368159
1-[4-[4-[3-methyl-4-[2-(2-methylphenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 67479846
1-(2-chlorophenyl)ethyl 2-[3-methyl-5-[4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]phenyl]-1,2-oxazol-4-yl]acetate
CID 58539480
2-[4-[4-[4-[2-(3-bromophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid
CID 67369291
methyl 2-[6-[6-[4-[2-(2-fluorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]-3-pyridinyl]-3-pyridinyl]acetate
CID 68752285
2-[4-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]phenyl]acetic acid
CID 70875811

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)ethyl N-[3-methyl-5-[4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]phenyl]-1,2-oxazol-4-yl]carbamate?
The IUPAC name of 2-(2-chlorophenyl)ethyl N-[3-methyl-5-[4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]phenyl]-1,2-oxazol-4-yl]carbamate (CID 68750827) is 2-(2-chlorophenyl)ethyl N-[3-methyl-5-[4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]phenyl]-1,2-oxazol-4-yl]carbamate.
What is the SMILES notation for 2-(2-chlorophenyl)ethyl N-[3-methyl-5-[4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]phenyl]-1,2-oxazol-4-yl]carbamate?
The canonical SMILES for 2-(2-chlorophenyl)ethyl N-[3-methyl-5-[4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]phenyl]-1,2-oxazol-4-yl]carbamate is Cc1noc(-c2ccc(CB3OC(C)(C)C(C)(C)O3)cc2)c1NC(=O)OCCc1ccccc1Cl.
What is the InChIKey of 2-(2-chlorophenyl)ethyl N-[3-methyl-5-[4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]phenyl]-1,2-oxazol-4-yl]carbamate?
The InChIKey is SJPQQMADDACAER-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30BClN2O5/c1-17-22(29-24(31)32-15-14-19-8-6-7-9-21(19)28)23(33-30-17)20-12-10-18(11-13-20)16-27-34-25(2,3)26(4,5)35-27/h6-13H,14-16H2,1-5H3,(H,29,31).
What are the key properties of 2-(2-chlorophenyl)ethyl N-[3-methyl-5-[4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]phenyl]-1,2-oxazol-4-yl]carbamate?
2-(2-chlorophenyl)ethyl N-[3-methyl-5-[4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]phenyl]-1,2-oxazol-4-yl]carbamate has a molecular weight of 496.80 g/mol, XLogP of 6.27, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)ethyl N-[3-methyl-5-[4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]phenyl]-1,2-oxazol-4-yl]carbamate is sourced from PubChem (CID 68750827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).