5-(chloromethyl)-2,2-difluoro-1,3-benzodioxole;ethyl (3S)-3-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoate;ethyl (3S)-3-(4-hydroxyphenyl)-3-(1-methylimidazol-2-yl)propanoate

C46H45ClF4N4O10 — CID 161060192

About 5-(chloromethyl)-2,2-difluoro-1,3-benzodioxole;ethyl (3S)-3-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoate;ethyl (3S)-3-(4-hydroxyphenyl)-3-(1-methylimidazol-2-yl)propanoate

5-(chloromethyl)-2,2-difluoro-1,3-benzodioxole;ethyl (3S)-3-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoate;ethyl (3S)-3-(4-hydroxyphenyl)-3-(1-methylimidazol-2-yl)propanoate (PubChem CID 161060192) has the molecular formula C46H45ClF4N4O10 and a molecular weight of 925.33 g/mol. Its IUPAC name is 5-(chloromethyl)-2,2-difluoro-1,3-benzodioxole;ethyl (3S)-3-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoate;ethyl (3S)-3-(4-hydroxyphenyl)-3-(1-methylimidazol-2-yl)propanoate.

Molecular Properties

• Compound Name: 5-(chloromethyl)-2,2-difluoro-1,3-benzodioxole;ethyl (3S)-3-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoate;ethyl (3S)-3-(4-hydroxyphenyl)-3-(1-methylimidazol-2-yl)propanoate
• PubChem CID: 161060192
• Molecular Formula: C46H45ClF4N4O10
• Molecular Weight: 925.33 g/mol
• Exact Mass: 924.28
• IUPAC Name: 5-(chloromethyl)-2,2-difluoro-1,3-benzodioxole;ethyl (3S)-3-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoate;ethyl (3S)-3-(4-hydroxyphenyl)-3-(1-methylimidazol-2-yl)propanoate
• SMILES: CCOC(=O)C[C@@H](c1ccc(O)cc1)c1nccn1C.CCOC(=O)C[C@@H](c1ccc(OCc2ccc3c(c2)OC(F)(F)O3)cc1)c1nccn1C.FC1(F)Oc2ccc(CCl)cc2O1
• InChI: InChI=1S/C23H22F2N2O5.C15H18N2O3.C8H5ClF2O2/c1-3-29-21(28)13-18(22-26-10-11-27(22)2)16-5-7-17(8-6-16)30-14-15-4-9-19-20(12-15)32-23(24,25)31-19;1-3-20-14(19)10-13(15-16-8-9-17(15)2)11-4-6-12(18)7-5-11;9-4-5-1-2-6-7(3-5)13-8(10,11)12-6/h4-12,18H,3,13-14H2,1-2H3;4-9,13,18H,3,10H2,1-2H3;1-3H,4H2/t18-;13-;/m00./s1
• InChIKey: UDHGTNZZNZYJJA-VGWWKTEFSA-N
• XLogP: 9.36
• TPSA: 154.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	925.33
LogP ≤ 5	9.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-2,2-difluoro-1,3-benzodioxole;ethyl (3S)-3-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoate;ethyl (3S)-3-(4-hydroxyphenyl)-3-(1-methylimidazol-2-yl)propanoate?

The IUPAC name of 5-(chloromethyl)-2,2-difluoro-1,3-benzodioxole;ethyl (3S)-3-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoate;ethyl (3S)-3-(4-hydroxyphenyl)-3-(1-methylimidazol-2-yl)propanoate (CID 161060192) is 5-(chloromethyl)-2,2-difluoro-1,3-benzodioxole;ethyl (3S)-3-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoate;ethyl (3S)-3-(4-hydroxyphenyl)-3-(1-methylimidazol-2-yl)propanoate.

What is the SMILES notation for 5-(chloromethyl)-2,2-difluoro-1,3-benzodioxole;ethyl (3S)-3-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoate;ethyl (3S)-3-(4-hydroxyphenyl)-3-(1-methylimidazol-2-yl)propanoate?

The canonical SMILES for 5-(chloromethyl)-2,2-difluoro-1,3-benzodioxole;ethyl (3S)-3-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoate;ethyl (3S)-3-(4-hydroxyphenyl)-3-(1-methylimidazol-2-yl)propanoate is CCOC(=O)C[C@@H](c1ccc(O)cc1)c1nccn1C.CCOC(=O)C[C@@H](c1ccc(OCc2ccc3c(c2)OC(F)(F)O3)cc1)c1nccn1C.FC1(F)Oc2ccc(CCl)cc2O1.

What is the InChIKey of 5-(chloromethyl)-2,2-difluoro-1,3-benzodioxole;ethyl (3S)-3-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoate;ethyl (3S)-3-(4-hydroxyphenyl)-3-(1-methylimidazol-2-yl)propanoate?

The InChIKey is UDHGTNZZNZYJJA-VGWWKTEFSA-N. The full InChI is InChI=1S/C23H22F2N2O5.C15H18N2O3.C8H5ClF2O2/c1-3-29-21(28)13-18(22-26-10-11-27(22)2)16-5-7-17(8-6-16)30-14-15-4-9-19-20(12-15)32-23(24,25)31-19;1-3-20-14(19)10-13(15-16-8-9-17(15)2)11-4-6-12(18)7-5-11;9-4-5-1-2-6-7(3-5)13-8(10,11)12-6/h4-12,18H,3,13-14H2,1-2H3;4-9,13,18H,3,10H2,1-2H3;1-3H,4H2/t18-;13-;/m00./s1.

What are the key properties of 5-(chloromethyl)-2,2-difluoro-1,3-benzodioxole;ethyl (3S)-3-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoate;ethyl (3S)-3-(4-hydroxyphenyl)-3-(1-methylimidazol-2-yl)propanoate?

5-(chloromethyl)-2,2-difluoro-1,3-benzodioxole;ethyl (3S)-3-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoate;ethyl (3S)-3-(4-hydroxyphenyl)-3-(1-methylimidazol-2-yl)propanoate has a molecular weight of 925.33 g/mol, XLogP of 9.36, 14 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(chloromethyl)-2,2-difluoro-1,3-benzodioxole;ethyl (3S)-3-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoate;ethyl (3S)-3-(4-hydroxyphenyl)-3-(1-methylimidazol-2-yl)propanoate is sourced from PubChem (CID 161060192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).