4-chloro-2-[4-(ethoxymethyl)-1,3-oxazol-2-yl]phenol;2-[4-chloro-2-[4-(ethoxymethyl)-1,3-oxazol-2-yl]phenoxy]-2-(3-chlorophenyl)acetic acid;methane;methyl 2-bromo-2-(3-chlorophenyl)acetate

C43H45BrCl4N2O10 — CID 162055539

IUPAC4-chloro-2-[4-(ethoxymethyl)-1,3-oxazol-2-yl]phenol;2-[4-chloro-2-[4-(ethoxymethyl)-1,3-oxazol-2-yl]phenoxy]-2-(3-chlorophenyl)acetic acid;methane;methyl 2-bromo-2-(3-chlorophenyl)acetate
SMILESC.C.CCOCc1coc(-c2cc(Cl)ccc2O)n1.CCOCc1coc(-c2cc(Cl)ccc2OC(C(=O)O)c2cccc(Cl)c2)n1.COC(=O)C(Br)c1cccc(Cl)c1
InChIInChI=1S/C20H17Cl2NO5.C12H12ClNO3.C9H8BrClO2.2CH4/c1-2-26-10-15-11-27-19(23-15)16-9-14(22)6-7-17(16)28-18(20(24)25)12-4-3-5-13(21)8-12;1-2-16-6-9-7-17-12(14-9)10-5-8(13)3-4-11(10)15;1-13-9(12)8(10)6-3-2-4-7(11)5-6;;/h3-9,11,18H,2,10H2,1H3,(H,24,25);3-5,7,15H,2,6H2,1H3;2-5,8H,1H3;2*1H4
InChIKeyYZCXNNQPHZROOR-UHFFFAOYSA-N
MW971.55 g/mol
LogP12.85
Rot. Bonds14

About 4-chloro-2-[4-(ethoxymethyl)-1,3-oxazol-2-yl]phenol;2-[4-chloro-2-[4-(ethoxymethyl)-1,3-oxazol-2-yl]phenoxy]-2-(3-chlorophenyl)acetic acid;methane;methyl 2-bromo-2-(3-chlorophenyl)acetate

4-chloro-2-[4-(ethoxymethyl)-1,3-oxazol-2-yl]phenol;2-[4-chloro-2-[4-(ethoxymethyl)-1,3-oxazol-2-yl]phenoxy]-2-(3-chlorophenyl)acetic acid;methane;methyl 2-bromo-2-(3-chlorophenyl)acetate (PubChem CID 162055539) has the molecular formula C43H45BrCl4N2O10 and a molecular weight of 971.55 g/mol. Its IUPAC name is 4-chloro-2-[4-(ethoxymethyl)-1,3-oxazol-2-yl]phenol;2-[4-chloro-2-[4-(ethoxymethyl)-1,3-oxazol-2-yl]phenoxy]-2-(3-chlorophenyl)acetic acid;methane;methyl 2-bromo-2-(3-chlorophenyl)acetate.

Molecular Properties

Compound Name4-chloro-2-[4-(ethoxymethyl)-1,3-oxazol-2-yl]phenol;2-[4-chloro-2-[4-(ethoxymethyl)-1,3-oxazol-2-yl]phenoxy]-2-(3-chlorophenyl)acetic acid;methane;methyl 2-bromo-2-(3-chlorophenyl)acetate
PubChem CID162055539
Molecular FormulaC43H45BrCl4N2O10
Molecular Weight971.55 g/mol
Exact Mass968.10
IUPAC Name4-chloro-2-[4-(ethoxymethyl)-1,3-oxazol-2-yl]phenol;2-[4-chloro-2-[4-(ethoxymethyl)-1,3-oxazol-2-yl]phenoxy]-2-(3-chlorophenyl)acetic acid;methane;methyl 2-bromo-2-(3-chlorophenyl)acetate
SMILESC.C.CCOCc1coc(-c2cc(Cl)ccc2O)n1.CCOCc1coc(-c2cc(Cl)ccc2OC(C(=O)O)c2cccc(Cl)c2)n1.COC(=O)C(Br)c1cccc(Cl)c1
InChIInChI=1S/C20H17Cl2NO5.C12H12ClNO3.C9H8BrClO2.2CH4/c1-2-26-10-15-11-27-19(23-15)16-9-14(22)6-7-17(16)28-18(20(24)25)12-4-3-5-13(21)8-12;1-2-16-6-9-7-17-12(14-9)10-5-8(13)3-4-11(10)15;1-13-9(12)8(10)6-3-2-4-7(11)5-6;;/h3-9,11,18H,2,10H2,1H3,(H,24,25);3-5,7,15H,2,6H2,1H3;2-5,8H,1H3;2*1H4
InChIKeyYZCXNNQPHZROOR-UHFFFAOYSA-N
XLogP12.85
TPSA163.58 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500971.55
LogP ≤ 512.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 4-chloro-2-[4-(ethoxymethyl)-1,3-oxazol-2-yl]phenol;2-[4-chloro-2-[4-(ethoxymethyl)-1,3-oxazol-2-yl]phenoxy]-2-(3-chlorophenyl)acetic acid;methane;methyl 2-bromo-2-(3-chlorophenyl)acetate with MolForge

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Related Compounds

2-[4-chloro-2-[4-(ethoxymethyl)-1,3-oxazol-2-yl]phenoxy]-2-[3-(trifluoromethyl)phenyl]acetic acid
CID 23540680
4-bromo-2-(4-ethyl-1,3-oxazol-2-yl)phenol;2-[4-bromo-2-(4-ethyl-1,3-oxazol-2-yl)phenoxy]-2-phenylacetic acid;methane;methyl 2-bromo-2-phenylacetate
CID 162092870
2-[4-chloro-2-[4-(propan-2-yloxymethyl)-1,3-oxazol-2-yl]phenoxy]-2-phenylacetaldehyde
CID 142810912
lithium;dipotassium;2-(benzotriazol-2-yl)-4-chlorophenol;2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-(3-bromophenyl)acetic acid;hydride;methane;methyl 2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-(3-bromophenyl)acetate;methyl 2-bromo-2-(3-bromophenyl)acetate;oxido formate;hydroxide
CID 158536875
lithium;dipotassium;2-(1,3-benzoxazol-2-yl)-4-methoxyphenol;2-[2-(1,3-benzoxazol-2-yl)-4-methoxyphenoxy]-2-(4-methoxyphenyl)acetic acid;hydride;methane;methyl 2-[2-(1,3-benzoxazol-2-yl)-4-methoxyphenoxy]-2-(4-methoxyphenyl)acetate;methyl 2-bromo-2-[4-(hydroxymethyl)phenyl]acetate;oxido formate;hydroxide
CID 159601181
2-[2-(1,3-benzoxazol-2-yl)-4-chlorophenoxy]-2-phenylacetic acid;ethane
CID 142810900
2-(3-bromophenyl)-2-[4-chloro-2-(1-ethylpyrazol-3-yl)phenoxy]acetic acid
CID 23540643
ethyl 2-[2-(1,3-benzoxazol-2-yl)-4-methoxyphenoxy]-2-(3-chlorophenyl)acetate
CID 23540851
N-[[2-(5-chloro-2-methoxyphenyl)-1,3-oxazol-4-yl]methyl]propan-2-amine
CID 65288094
tris(2-[4-chloro-2-(1-ethylpyrazol-3-yl)phenoxy]-2-[3-(trifluoromethyl)phenyl]acetic acid);methane
CID 160828004
2-[2-(1,3-benzoxazol-2-yl)-4-chlorophenoxy]-2-(4-bromophenyl)acetic acid
CID 23540518
2-[2-(4-methyl-1,3-oxazol-2-yl)-4-(trifluoromethyl)phenoxy]-2-phenylacetic acid
CID 23540496

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[4-(ethoxymethyl)-1,3-oxazol-2-yl]phenol;2-[4-chloro-2-[4-(ethoxymethyl)-1,3-oxazol-2-yl]phenoxy]-2-(3-chlorophenyl)acetic acid;methane;methyl 2-bromo-2-(3-chlorophenyl)acetate?
The IUPAC name of 4-chloro-2-[4-(ethoxymethyl)-1,3-oxazol-2-yl]phenol;2-[4-chloro-2-[4-(ethoxymethyl)-1,3-oxazol-2-yl]phenoxy]-2-(3-chlorophenyl)acetic acid;methane;methyl 2-bromo-2-(3-chlorophenyl)acetate (CID 162055539) is 4-chloro-2-[4-(ethoxymethyl)-1,3-oxazol-2-yl]phenol;2-[4-chloro-2-[4-(ethoxymethyl)-1,3-oxazol-2-yl]phenoxy]-2-(3-chlorophenyl)acetic acid;methane;methyl 2-bromo-2-(3-chlorophenyl)acetate.
What is the SMILES notation for 4-chloro-2-[4-(ethoxymethyl)-1,3-oxazol-2-yl]phenol;2-[4-chloro-2-[4-(ethoxymethyl)-1,3-oxazol-2-yl]phenoxy]-2-(3-chlorophenyl)acetic acid;methane;methyl 2-bromo-2-(3-chlorophenyl)acetate?
The canonical SMILES for 4-chloro-2-[4-(ethoxymethyl)-1,3-oxazol-2-yl]phenol;2-[4-chloro-2-[4-(ethoxymethyl)-1,3-oxazol-2-yl]phenoxy]-2-(3-chlorophenyl)acetic acid;methane;methyl 2-bromo-2-(3-chlorophenyl)acetate is C.C.CCOCc1coc(-c2cc(Cl)ccc2O)n1.CCOCc1coc(-c2cc(Cl)ccc2OC(C(=O)O)c2cccc(Cl)c2)n1.COC(=O)C(Br)c1cccc(Cl)c1.
What is the InChIKey of 4-chloro-2-[4-(ethoxymethyl)-1,3-oxazol-2-yl]phenol;2-[4-chloro-2-[4-(ethoxymethyl)-1,3-oxazol-2-yl]phenoxy]-2-(3-chlorophenyl)acetic acid;methane;methyl 2-bromo-2-(3-chlorophenyl)acetate?
The InChIKey is YZCXNNQPHZROOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2NO5.C12H12ClNO3.C9H8BrClO2.2CH4/c1-2-26-10-15-11-27-19(23-15)16-9-14(22)6-7-17(16)28-18(20(24)25)12-4-3-5-13(21)8-12;1-2-16-6-9-7-17-12(14-9)10-5-8(13)3-4-11(10)15;1-13-9(12)8(10)6-3-2-4-7(11)5-6;;/h3-9,11,18H,2,10H2,1H3,(H,24,25);3-5,7,15H,2,6H2,1H3;2-5,8H,1H3;2*1H4.
What are the key properties of 4-chloro-2-[4-(ethoxymethyl)-1,3-oxazol-2-yl]phenol;2-[4-chloro-2-[4-(ethoxymethyl)-1,3-oxazol-2-yl]phenoxy]-2-(3-chlorophenyl)acetic acid;methane;methyl 2-bromo-2-(3-chlorophenyl)acetate?
4-chloro-2-[4-(ethoxymethyl)-1,3-oxazol-2-yl]phenol;2-[4-chloro-2-[4-(ethoxymethyl)-1,3-oxazol-2-yl]phenoxy]-2-(3-chlorophenyl)acetic acid;methane;methyl 2-bromo-2-(3-chlorophenyl)acetate has a molecular weight of 971.55 g/mol, XLogP of 12.85, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[4-(ethoxymethyl)-1,3-oxazol-2-yl]phenol;2-[4-chloro-2-[4-(ethoxymethyl)-1,3-oxazol-2-yl]phenoxy]-2-(3-chlorophenyl)acetic acid;methane;methyl 2-bromo-2-(3-chlorophenyl)acetate is sourced from PubChem (CID 162055539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).