2-(dimethylamino)ethyl 4-[2,2-dichloro-3-[4-[2-(dimethylamino)ethoxycarbonyl]phenyl]-1,3-difluorocyclopropyl]benzoate

C25H28Cl2F2N2O4 — CID 21204552

IUPAC2-(dimethylamino)ethyl 4-[2,2-dichloro-3-[4-[2-(dimethylamino)ethoxycarbonyl]phenyl]-1,3-difluorocyclopropyl]benzoate
SMILESCN(C)CCOC(=O)c1ccc(C2(F)C(Cl)(Cl)C2(F)c2ccc(C(=O)OCCN(C)C)cc2)cc1
InChIInChI=1S/C25H28Cl2F2N2O4/c1-30(2)13-15-34-21(32)17-5-9-19(10-6-17)23(28)24(29,25(23,26)27)20-11-7-18(8-12-20)22(33)35-16-14-31(3)4/h5-12H,13-16H2,1-4H3
InChIKeySPNORXRMWUEECP-UHFFFAOYSA-N
MW529.41 g/mol
LogP4.34
Rot. Bonds10

About 2-(dimethylamino)ethyl 4-[2,2-dichloro-3-[4-[2-(dimethylamino)ethoxycarbonyl]phenyl]-1,3-difluorocyclopropyl]benzoate

2-(dimethylamino)ethyl 4-[2,2-dichloro-3-[4-[2-(dimethylamino)ethoxycarbonyl]phenyl]-1,3-difluorocyclopropyl]benzoate (PubChem CID 21204552) has the molecular formula C25H28Cl2F2N2O4 and a molecular weight of 529.41 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl 4-[2,2-dichloro-3-[4-[2-(dimethylamino)ethoxycarbonyl]phenyl]-1,3-difluorocyclopropyl]benzoate.

Molecular Properties

Compound Name2-(dimethylamino)ethyl 4-[2,2-dichloro-3-[4-[2-(dimethylamino)ethoxycarbonyl]phenyl]-1,3-difluorocyclopropyl]benzoate
PubChem CID21204552
Molecular FormulaC25H28Cl2F2N2O4
Molecular Weight529.41 g/mol
Exact Mass528.14
IUPAC Name2-(dimethylamino)ethyl 4-[2,2-dichloro-3-[4-[2-(dimethylamino)ethoxycarbonyl]phenyl]-1,3-difluorocyclopropyl]benzoate
SMILESCN(C)CCOC(=O)c1ccc(C2(F)C(Cl)(Cl)C2(F)c2ccc(C(=O)OCCN(C)C)cc2)cc1
InChIInChI=1S/C25H28Cl2F2N2O4/c1-30(2)13-15-34-21(32)17-5-9-19(10-6-17)23(28)24(29,25(23,26)27)20-11-7-18(8-12-20)22(33)35-16-14-31(3)4/h5-12H,13-16H2,1-4H3
InChIKeySPNORXRMWUEECP-UHFFFAOYSA-N
XLogP4.34
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.41
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(dimethylamino)ethyl benzoate;hydroiodide
CID 2752377
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CID 134843847
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CID 936334
2-(dimethylamino)ethyl 4-(4-acetamidobutylamino)benzoate
CID 11573328
2-(dimethylamino)ethyl 4-[2-(ethylamino)ethyl]benzoate;hydrochloride
CID 157296462
2-(dimethylamino)ethyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 3457414
2-(dimethylamino)ethyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate chloride
CID 21228916
2-(dimethylamino)ethyl 3-ethylbenzoate
CID 70999207
3-(dimethylamino)propyl 4-tert-butylbenzoate;hydrochloride
CID 2928394
2-[4-(dimethylamino)benzoyl]oxyethyl 4-(dimethylamino)benzoate
CID 12811915
2-(dimethylamino)ethyl 3-bromobenzoate;hydrochloride
CID 2912299
2-(diethylamino)ethyl 4-aminobenzoate tetrafluoroborate
CID 138319577

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl 4-[2,2-dichloro-3-[4-[2-(dimethylamino)ethoxycarbonyl]phenyl]-1,3-difluorocyclopropyl]benzoate?
The IUPAC name of 2-(dimethylamino)ethyl 4-[2,2-dichloro-3-[4-[2-(dimethylamino)ethoxycarbonyl]phenyl]-1,3-difluorocyclopropyl]benzoate (CID 21204552) is 2-(dimethylamino)ethyl 4-[2,2-dichloro-3-[4-[2-(dimethylamino)ethoxycarbonyl]phenyl]-1,3-difluorocyclopropyl]benzoate.
What is the SMILES notation for 2-(dimethylamino)ethyl 4-[2,2-dichloro-3-[4-[2-(dimethylamino)ethoxycarbonyl]phenyl]-1,3-difluorocyclopropyl]benzoate?
The canonical SMILES for 2-(dimethylamino)ethyl 4-[2,2-dichloro-3-[4-[2-(dimethylamino)ethoxycarbonyl]phenyl]-1,3-difluorocyclopropyl]benzoate is CN(C)CCOC(=O)c1ccc(C2(F)C(Cl)(Cl)C2(F)c2ccc(C(=O)OCCN(C)C)cc2)cc1.
What is the InChIKey of 2-(dimethylamino)ethyl 4-[2,2-dichloro-3-[4-[2-(dimethylamino)ethoxycarbonyl]phenyl]-1,3-difluorocyclopropyl]benzoate?
The InChIKey is SPNORXRMWUEECP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28Cl2F2N2O4/c1-30(2)13-15-34-21(32)17-5-9-19(10-6-17)23(28)24(29,25(23,26)27)20-11-7-18(8-12-20)22(33)35-16-14-31(3)4/h5-12H,13-16H2,1-4H3.
What are the key properties of 2-(dimethylamino)ethyl 4-[2,2-dichloro-3-[4-[2-(dimethylamino)ethoxycarbonyl]phenyl]-1,3-difluorocyclopropyl]benzoate?
2-(dimethylamino)ethyl 4-[2,2-dichloro-3-[4-[2-(dimethylamino)ethoxycarbonyl]phenyl]-1,3-difluorocyclopropyl]benzoate has a molecular weight of 529.41 g/mol, XLogP of 4.34, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl 4-[2,2-dichloro-3-[4-[2-(dimethylamino)ethoxycarbonyl]phenyl]-1,3-difluorocyclopropyl]benzoate is sourced from PubChem (CID 21204552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).