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

C27H31BClNO5 — CID 58539480

IUPAC1-(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
SMILESCc1noc(-c2ccc(CB3OC(C)(C)C(C)(C)O3)cc2)c1CC(=O)OC(C)c1ccccc1Cl
InChIInChI=1S/C27H31BClNO5/c1-17-22(15-24(31)32-18(2)21-9-7-8-10-23(21)29)25(33-30-17)20-13-11-19(12-14-20)16-28-34-26(3,4)27(5,6)35-28/h7-14,18H,15-16H2,1-6H3
InChIKeyDYTDVTDEHRTORK-UHFFFAOYSA-N
MW495.81 g/mol
LogP6.32
Rot. Bonds7

About 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

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 (PubChem CID 58539480) has the molecular formula C27H31BClNO5 and a molecular weight of 495.81 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID58539480
Molecular FormulaC27H31BClNO5
Molecular Weight495.81 g/mol
Exact Mass495.20
IUPAC Name1-(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
SMILESCc1noc(-c2ccc(CB3OC(C)(C)C(C)(C)O3)cc2)c1CC(=O)OC(C)c1ccccc1Cl
InChIInChI=1S/C27H31BClNO5/c1-17-22(15-24(31)32-18(2)21-9-7-8-10-23(21)29)25(33-30-17)20-13-11-19(12-14-20)16-28-34-26(3,4)27(5,6)35-28/h7-14,18H,15-16H2,1-6H3
InChIKeyDYTDVTDEHRTORK-UHFFFAOYSA-N
XLogP6.32
TPSA70.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.81
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(2-chlorophenyl)ethyl 2-[5-[4-(hydroxymethyl)phenyl]-3-methyl-1,2-oxazol-4-yl]acetate
CID 58539401
2-[4-[[4-[4-[2-[1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]phenyl]acetic acid
CID 58539597
ethyl 2-[4-[4-[4-[2-[1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetate
CID 58539711
ethyl 2-[2-[[4-[4-[2-[1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]phenyl]acetate
CID 58539594
2-[2-[4-[4-[2-[1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid
CID 58539545
2-[4-[[4-[4-[2-[1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]methylsulfanyl]phenyl]acetic acid
CID 58539409
methyl 2-[4-[[4-[4-[2-[1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]methoxy]phenyl]acetate
CID 58539432
2-[4-[6-[4-[2-[1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]-3-pyridinyl]phenyl]acetic acid
CID 58539600
ethyl 2-[4-[4-[4-[2-[(1R)-1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]-2-methylpropanoate
CID 58539516
ethyl 2-[3-[4-[4-[2-[1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]-4-methoxyphenyl]acetate
CID 58539662
2-[3-[[4-[4-[2-[1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]methylsulfonyl]phenyl]acetic acid
CID 58539634
2-[4-[4-[3-methyl-4-[2-[1-(2-methylphenyl)ethoxy]-2-oxoethyl]-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid
CID 58539660

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1noc(-c2ccc(CB3OC(C)(C)C(C)(C)O3)cc2)c1CC(=O)OC(C)c1ccccc1Cl.
What is the InChIKey of 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?
The InChIKey is DYTDVTDEHRTORK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31BClNO5/c1-17-22(15-24(31)32-18(2)21-9-7-8-10-23(21)29)25(33-30-17)20-13-11-19(12-14-20)16-28-34-26(3,4)27(5,6)35-28/h7-14,18H,15-16H2,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 495.81 g/mol, XLogP of 6.32, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58539480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).