2-[2,3-bis[(2-chlorophenyl)methoxy]phenyl]-2-(2-methylpropanoylamino)acetic acid

C26H25Cl2NO5 — CID 22258155

IUPAC2-[2,3-bis[(2-chlorophenyl)methoxy]phenyl]-2-(2-methylpropanoylamino)acetic acid
SMILESCC(C)C(=O)NC(C(=O)O)c1cccc(OCc2ccccc2Cl)c1OCc1ccccc1Cl
InChIInChI=1S/C26H25Cl2NO5/c1-16(2)25(30)29-23(26(31)32)19-10-7-13-22(33-14-17-8-3-5-11-20(17)27)24(19)34-15-18-9-4-6-12-21(18)28/h3-13,16,23H,14-15H2,1-2H3,(H,29,30)(H,31,32)
InChIKeyCIJRDFBHUITVGR-UHFFFAOYSA-N
MW502.39 g/mol
LogP6.05
Rot. Bonds10

About 2-[2,3-bis[(2-chlorophenyl)methoxy]phenyl]-2-(2-methylpropanoylamino)acetic acid

2-[2,3-bis[(2-chlorophenyl)methoxy]phenyl]-2-(2-methylpropanoylamino)acetic acid (PubChem CID 22258155) has the molecular formula C26H25Cl2NO5 and a molecular weight of 502.39 g/mol. Its IUPAC name is 2-[2,3-bis[(2-chlorophenyl)methoxy]phenyl]-2-(2-methylpropanoylamino)acetic acid.

Molecular Properties

Compound Name2-[2,3-bis[(2-chlorophenyl)methoxy]phenyl]-2-(2-methylpropanoylamino)acetic acid
PubChem CID22258155
Molecular FormulaC26H25Cl2NO5
Molecular Weight502.39 g/mol
Exact Mass501.11
IUPAC Name2-[2,3-bis[(2-chlorophenyl)methoxy]phenyl]-2-(2-methylpropanoylamino)acetic acid
SMILESCC(C)C(=O)NC(C(=O)O)c1cccc(OCc2ccccc2Cl)c1OCc1ccccc1Cl
InChIInChI=1S/C26H25Cl2NO5/c1-16(2)25(30)29-23(26(31)32)19-10-7-13-22(33-14-17-8-3-5-11-20(17)27)24(19)34-15-18-9-4-6-12-21(18)28/h3-13,16,23H,14-15H2,1-2H3,(H,29,30)(H,31,32)
InChIKeyCIJRDFBHUITVGR-UHFFFAOYSA-N
XLogP6.05
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.39
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2,3-bis[(2-chlorophenyl)methoxy]phenyl]propane-1,2-dione
CID 23590494
[2,3-bis[(2-chlorophenyl)methoxy]phenyl]methanol
CID 23590539
2-[(2-chlorophenyl)methoxy]propanoic acid
CID 24699510
2-[(2-chlorophenyl)methoxy]-6-methoxybenzoic acid
CID 170873582
[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methanol
CID 4736676
(2R)-2-[(3-amino-2-methylpropanoyl)amino]-2-(2-chlorophenyl)acetic acid
CID 107315159
N-[[2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-2-methylpropanamide
CID 758615
1,2-bis[(2-chlorophenyl)methoxy]-3-(isocyanomethyl)benzene
CID 23590504
(2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-2-(2-chlorophenyl)acetic acid
CID 107315217
1-[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-N-[(2-chlorophenyl)methyl]methanamine;hydrochloride
CID 17206090
(2R)-2-[(4-amino-2-methylbutanoyl)amino]-2-(2-chlorophenyl)acetic acid
CID 107315289
2-[2-[(2-chlorophenyl)methyl]phenyl]propanoic acid
CID 59987709

Frequently Asked Questions

What is the IUPAC name of 2-[2,3-bis[(2-chlorophenyl)methoxy]phenyl]-2-(2-methylpropanoylamino)acetic acid?
The IUPAC name of 2-[2,3-bis[(2-chlorophenyl)methoxy]phenyl]-2-(2-methylpropanoylamino)acetic acid (CID 22258155) is 2-[2,3-bis[(2-chlorophenyl)methoxy]phenyl]-2-(2-methylpropanoylamino)acetic acid.
What is the SMILES notation for 2-[2,3-bis[(2-chlorophenyl)methoxy]phenyl]-2-(2-methylpropanoylamino)acetic acid?
The canonical SMILES for 2-[2,3-bis[(2-chlorophenyl)methoxy]phenyl]-2-(2-methylpropanoylamino)acetic acid is CC(C)C(=O)NC(C(=O)O)c1cccc(OCc2ccccc2Cl)c1OCc1ccccc1Cl.
What is the InChIKey of 2-[2,3-bis[(2-chlorophenyl)methoxy]phenyl]-2-(2-methylpropanoylamino)acetic acid?
The InChIKey is CIJRDFBHUITVGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25Cl2NO5/c1-16(2)25(30)29-23(26(31)32)19-10-7-13-22(33-14-17-8-3-5-11-20(17)27)24(19)34-15-18-9-4-6-12-21(18)28/h3-13,16,23H,14-15H2,1-2H3,(H,29,30)(H,31,32).
What are the key properties of 2-[2,3-bis[(2-chlorophenyl)methoxy]phenyl]-2-(2-methylpropanoylamino)acetic acid?
2-[2,3-bis[(2-chlorophenyl)methoxy]phenyl]-2-(2-methylpropanoylamino)acetic acid has a molecular weight of 502.39 g/mol, XLogP of 6.05, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-bis[(2-chlorophenyl)methoxy]phenyl]-2-(2-methylpropanoylamino)acetic acid is sourced from PubChem (CID 22258155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).