tris(2-[2-(benzotriazol-2-yl)-4-bromophenoxy]-2-(3-chlorophenyl)acetic acid);methane

C63H51Br3Cl3N9O9 — CID 162248960

IUPACtris(2-[2-(benzotriazol-2-yl)-4-bromophenoxy]-2-(3-chlorophenyl)acetic acid);methane
SMILESC.C.C.O=C(O)C(Oc1ccc(Br)cc1-n1nc2ccccc2n1)c1cccc(Cl)c1.O=C(O)C(Oc1ccc(Br)cc1-n1nc2ccccc2n1)c1cccc(Cl)c1.O=C(O)C(Oc1ccc(Br)cc1-n1nc2ccccc2n1)c1cccc(Cl)c1
InChIInChI=1S/3C20H13BrClN3O3.3CH4/c3*21-13-8-9-18(28-19(20(26)27)12-4-3-5-14(22)10-12)17(11-13)25-23-15-6-1-2-7-16(15)24-25;;;/h3*1-11,19H,(H,26,27);3*1H4
InChIKeyZXSMFYVAYDNNBK-UHFFFAOYSA-N
MW1424.23 g/mol
LogP17.03
Rot. Bonds15

About tris(2-[2-(benzotriazol-2-yl)-4-bromophenoxy]-2-(3-chlorophenyl)acetic acid);methane

tris(2-[2-(benzotriazol-2-yl)-4-bromophenoxy]-2-(3-chlorophenyl)acetic acid);methane (PubChem CID 162248960) has the molecular formula C63H51Br3Cl3N9O9 and a molecular weight of 1424.23 g/mol. Its IUPAC name is tris(2-[2-(benzotriazol-2-yl)-4-bromophenoxy]-2-(3-chlorophenyl)acetic acid);methane.

Molecular Properties

Compound Nametris(2-[2-(benzotriazol-2-yl)-4-bromophenoxy]-2-(3-chlorophenyl)acetic acid);methane
PubChem CID162248960
Molecular FormulaC63H51Br3Cl3N9O9
Molecular Weight1424.23 g/mol
Exact Mass1419.04
IUPAC Nametris(2-[2-(benzotriazol-2-yl)-4-bromophenoxy]-2-(3-chlorophenyl)acetic acid);methane
SMILESC.C.C.O=C(O)C(Oc1ccc(Br)cc1-n1nc2ccccc2n1)c1cccc(Cl)c1.O=C(O)C(Oc1ccc(Br)cc1-n1nc2ccccc2n1)c1cccc(Cl)c1.O=C(O)C(Oc1ccc(Br)cc1-n1nc2ccccc2n1)c1cccc(Cl)c1
InChIInChI=1S/3C20H13BrClN3O3.3CH4/c3*21-13-8-9-18(28-19(20(26)27)12-4-3-5-14(22)10-12)17(11-13)25-23-15-6-1-2-7-16(15)24-25;;;/h3*1-11,19H,(H,26,27);3*1H4
InChIKeyZXSMFYVAYDNNBK-UHFFFAOYSA-N
XLogP17.03
TPSA231.72 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001424.23
LogP ≤ 517.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

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Related Compounds

2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-(4-bromophenyl)acetic acid
CID 23540581
(2R)-2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-phenylacetic acid;(2S)-2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-phenylacetic acid
CID 159533564
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
2-(2-bromo-4-chlorophenoxy)-2-phenylacetic acid
CID 22683110
2-(benzotriazol-2-yl)-4-methoxyphenol;2-[2-(benzotriazol-2-yl)-4-methoxyphenoxy]-2-phenylacetic acid;methane;methyl 2-bromo-2-phenylacetate
CID 158128628
tris(2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-(4-bromophenyl)propanoic acid);methane
CID 160690122
2-(benzotriazol-2-yl)-4-tert-butylphenol;2-[2-(benzotriazol-2-yl)-4-tert-butylphenoxy]-2-phenylacetic acid;methane;methyl 2-bromo-2-phenylacetate
CID 159304856
methyl 2-[2-(benzotriazol-2-yl)-4-methoxyphenoxy]-2-phenylacetate
CID 23540886
2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-(4-bromophenyl)propanoic acid
CID 23540582
(2S)-2-(2,4-dichlorophenoxy)-2-phenylacetic acid
CID 42233563
2-(3-bromophenyl)-2-[4-chloro-2-(1-ethylpyrazol-3-yl)phenoxy]acetic acid
CID 23540643
2-[4-bromo-2-(1-ethylpyrazol-3-yl)phenoxy]-2-phenylacetic acid
CID 23540652

Frequently Asked Questions

What is the IUPAC name of tris(2-[2-(benzotriazol-2-yl)-4-bromophenoxy]-2-(3-chlorophenyl)acetic acid);methane?
The IUPAC name of tris(2-[2-(benzotriazol-2-yl)-4-bromophenoxy]-2-(3-chlorophenyl)acetic acid);methane (CID 162248960) is tris(2-[2-(benzotriazol-2-yl)-4-bromophenoxy]-2-(3-chlorophenyl)acetic acid);methane.
What is the SMILES notation for tris(2-[2-(benzotriazol-2-yl)-4-bromophenoxy]-2-(3-chlorophenyl)acetic acid);methane?
The canonical SMILES for tris(2-[2-(benzotriazol-2-yl)-4-bromophenoxy]-2-(3-chlorophenyl)acetic acid);methane is C.C.C.O=C(O)C(Oc1ccc(Br)cc1-n1nc2ccccc2n1)c1cccc(Cl)c1.O=C(O)C(Oc1ccc(Br)cc1-n1nc2ccccc2n1)c1cccc(Cl)c1.O=C(O)C(Oc1ccc(Br)cc1-n1nc2ccccc2n1)c1cccc(Cl)c1.
What is the InChIKey of tris(2-[2-(benzotriazol-2-yl)-4-bromophenoxy]-2-(3-chlorophenyl)acetic acid);methane?
The InChIKey is ZXSMFYVAYDNNBK-UHFFFAOYSA-N. The full InChI is InChI=1S/3C20H13BrClN3O3.3CH4/c3*21-13-8-9-18(28-19(20(26)27)12-4-3-5-14(22)10-12)17(11-13)25-23-15-6-1-2-7-16(15)24-25;;;/h3*1-11,19H,(H,26,27);3*1H4.
What are the key properties of tris(2-[2-(benzotriazol-2-yl)-4-bromophenoxy]-2-(3-chlorophenyl)acetic acid);methane?
tris(2-[2-(benzotriazol-2-yl)-4-bromophenoxy]-2-(3-chlorophenyl)acetic acid);methane has a molecular weight of 1424.23 g/mol, XLogP of 17.03, 15 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-[2-(benzotriazol-2-yl)-4-bromophenoxy]-2-(3-chlorophenyl)acetic acid);methane is sourced from PubChem (CID 162248960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).