methyl 2-[2-[3-[2-[(2,4-difluorophenyl)methyl-propylamino]-2-oxoethoxy]phenyl]ethoxy]benzoate

C28H29F2NO5 — CID 90875798

IUPACmethyl 2-[2-[3-[2-[(2,4-difluorophenyl)methyl-propylamino]-2-oxoethoxy]phenyl]ethoxy]benzoate
SMILESCCCN(Cc1ccc(F)cc1F)C(=O)COc1cccc(CCOc2ccccc2C(=O)OC)c1
InChIInChI=1S/C28H29F2NO5/c1-3-14-31(18-21-11-12-22(29)17-25(21)30)27(32)19-36-23-8-6-7-20(16-23)13-15-35-26-10-5-4-9-24(26)28(33)34-2/h4-12,16-17H,3,13-15,18-19H2,1-2H3
InChIKeyZZLLQZFFIBQLLV-UHFFFAOYSA-N
MW497.54 g/mol
LogP5.19
Rot. Bonds12

About methyl 2-[2-[3-[2-[(2,4-difluorophenyl)methyl-propylamino]-2-oxoethoxy]phenyl]ethoxy]benzoate

methyl 2-[2-[3-[2-[(2,4-difluorophenyl)methyl-propylamino]-2-oxoethoxy]phenyl]ethoxy]benzoate (PubChem CID 90875798) has the molecular formula C28H29F2NO5 and a molecular weight of 497.54 g/mol. Its IUPAC name is methyl 2-[2-[3-[2-[(2,4-difluorophenyl)methyl-propylamino]-2-oxoethoxy]phenyl]ethoxy]benzoate.

Molecular Properties

Compound Namemethyl 2-[2-[3-[2-[(2,4-difluorophenyl)methyl-propylamino]-2-oxoethoxy]phenyl]ethoxy]benzoate
PubChem CID90875798
Molecular FormulaC28H29F2NO5
Molecular Weight497.54 g/mol
Exact Mass497.20
IUPAC Namemethyl 2-[2-[3-[2-[(2,4-difluorophenyl)methyl-propylamino]-2-oxoethoxy]phenyl]ethoxy]benzoate
SMILESCCCN(Cc1ccc(F)cc1F)C(=O)COc1cccc(CCOc2ccccc2C(=O)OC)c1
InChIInChI=1S/C28H29F2NO5/c1-3-14-31(18-21-11-12-22(29)17-25(21)30)27(32)19-36-23-8-6-7-20(16-23)13-15-35-26-10-5-4-9-24(26)28(33)34-2/h4-12,16-17H,3,13-15,18-19H2,1-2H3
InChIKeyZZLLQZFFIBQLLV-UHFFFAOYSA-N
XLogP5.19
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.54
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[4-[2-[(2,4-difluorophenyl)methyl-heptylamino]-2-oxoethoxy]-3-methoxyphenyl]ethoxy]benzoic acid
CID 10008181
2-[2-[3-[2-[benzyl(ethyl)amino]-2-oxoethoxy]phenyl]ethoxy]benzoic acid
CID 91392337
N-[(2,4-difluorophenyl)methyl]-2-phenoxy-N-[2-(4-phenylphenyl)ethyl]acetamide
CID 141163798
2-[2-[3-[2-[(4-tert-butylphenyl)methyl-ethylamino]-2-oxoethoxy]phenyl]ethoxy]benzoic acid
CID 91354514
2-[3-[2-(dipropylamino)-2-oxoethoxy]phenoxy]-N,N-dipropylacetamide
CID 71326234
methyl 4-[2-[2-(1-aminoethenyl)phenoxy]ethyl]-2-fluorobenzoate
CID 70307358
N-[[3-(dipropylcarbamoyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 26162678
1-(2-ethoxyphenyl)-2-(3-ethylphenoxy)ethanone
CID 43799191
(2S)-3-[4-[2-[(2,4-difluorophenyl)methyl-nonylamino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid
CID 11466514
methyl 2-[3-(3-phenylphenoxy)propoxy]benzoate
CID 57078179
2-(2-acetylphenoxy)-N,N-dipropylacetamide
CID 82312013
N-(2,4-difluorophenyl)-2-(3-ethylphenoxy)acetamide
CID 2711335

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[3-[2-[(2,4-difluorophenyl)methyl-propylamino]-2-oxoethoxy]phenyl]ethoxy]benzoate?
The IUPAC name of methyl 2-[2-[3-[2-[(2,4-difluorophenyl)methyl-propylamino]-2-oxoethoxy]phenyl]ethoxy]benzoate (CID 90875798) is methyl 2-[2-[3-[2-[(2,4-difluorophenyl)methyl-propylamino]-2-oxoethoxy]phenyl]ethoxy]benzoate.
What is the SMILES notation for methyl 2-[2-[3-[2-[(2,4-difluorophenyl)methyl-propylamino]-2-oxoethoxy]phenyl]ethoxy]benzoate?
The canonical SMILES for methyl 2-[2-[3-[2-[(2,4-difluorophenyl)methyl-propylamino]-2-oxoethoxy]phenyl]ethoxy]benzoate is CCCN(Cc1ccc(F)cc1F)C(=O)COc1cccc(CCOc2ccccc2C(=O)OC)c1.
What is the InChIKey of methyl 2-[2-[3-[2-[(2,4-difluorophenyl)methyl-propylamino]-2-oxoethoxy]phenyl]ethoxy]benzoate?
The InChIKey is ZZLLQZFFIBQLLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F2NO5/c1-3-14-31(18-21-11-12-22(29)17-25(21)30)27(32)19-36-23-8-6-7-20(16-23)13-15-35-26-10-5-4-9-24(26)28(33)34-2/h4-12,16-17H,3,13-15,18-19H2,1-2H3.
What are the key properties of methyl 2-[2-[3-[2-[(2,4-difluorophenyl)methyl-propylamino]-2-oxoethoxy]phenyl]ethoxy]benzoate?
methyl 2-[2-[3-[2-[(2,4-difluorophenyl)methyl-propylamino]-2-oxoethoxy]phenyl]ethoxy]benzoate has a molecular weight of 497.54 g/mol, XLogP of 5.19, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[3-[2-[(2,4-difluorophenyl)methyl-propylamino]-2-oxoethoxy]phenyl]ethoxy]benzoate is sourced from PubChem (CID 90875798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).