3-[4-[(3-acetamido-2-fluoro-5-methylphenyl)methoxy]-3,5-dichlorophenyl]propanoic acid

C19H18Cl2FNO4 — CID 69315762

IUPAC3-[4-[(3-acetamido-2-fluoro-5-methylphenyl)methoxy]-3,5-dichlorophenyl]propanoic acid
SMILESCC(=O)Nc1cc(C)cc(COc2c(Cl)cc(CCC(=O)O)cc2Cl)c1F
InChIInChI=1S/C19H18Cl2FNO4/c1-10-5-13(18(22)16(6-10)23-11(2)24)9-27-19-14(20)7-12(8-15(19)21)3-4-17(25)26/h5-8H,3-4,9H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyPQFSABPOICWSMN-UHFFFAOYSA-N
MW414.26 g/mol
LogP5.00
Rot. Bonds7

About 3-[4-[(3-acetamido-2-fluoro-5-methylphenyl)methoxy]-3,5-dichlorophenyl]propanoic acid

3-[4-[(3-acetamido-2-fluoro-5-methylphenyl)methoxy]-3,5-dichlorophenyl]propanoic acid (PubChem CID 69315762) has the molecular formula C19H18Cl2FNO4 and a molecular weight of 414.26 g/mol. Its IUPAC name is 3-[4-[(3-acetamido-2-fluoro-5-methylphenyl)methoxy]-3,5-dichlorophenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(3-acetamido-2-fluoro-5-methylphenyl)methoxy]-3,5-dichlorophenyl]propanoic acid
PubChem CID69315762
Molecular FormulaC19H18Cl2FNO4
Molecular Weight414.26 g/mol
Exact Mass413.06
IUPAC Name3-[4-[(3-acetamido-2-fluoro-5-methylphenyl)methoxy]-3,5-dichlorophenyl]propanoic acid
SMILESCC(=O)Nc1cc(C)cc(COc2c(Cl)cc(CCC(=O)O)cc2Cl)c1F
InChIInChI=1S/C19H18Cl2FNO4/c1-10-5-13(18(22)16(6-10)23-11(2)24)9-27-19-14(20)7-12(8-15(19)21)3-4-17(25)26/h5-8H,3-4,9H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyPQFSABPOICWSMN-UHFFFAOYSA-N
XLogP5.00
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.26
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3,5-dichloro-4-[[2-fluoro-5-methyl-3-(propanoylamino)phenyl]methoxy]phenyl]propanoic acid
CID 69313678
2-[3,5-dichloro-4-[[2-fluoro-5-methyl-3-(propanoylamino)phenyl]methoxy]phenyl]acetic acid
CID 69315729
2-[[3,5-dichloro-4-[[2-fluoro-5-methyl-3-(2-methylpropanoylamino)phenyl]methoxy]benzoyl]amino]acetic acid;2-[3,5-dichloro-4-[[2-fluoro-5-methyl-3-(2-methylpropanoylamino)phenyl]methoxy]phenyl]acetic acid
CID 87884463
2-[[3,5-dichloro-4-[[2-fluoro-5-methyl-3-(propanoylamino)phenyl]methoxy]benzoyl]amino]acetic acid
CID 69317451
3-[3,5-dibromo-4-[[2-fluoro-3-(methylamino)phenyl]methoxy]phenyl]propanoic acid;2-[3,5-dichloro-4-[[2-fluoro-3-(methylamino)phenyl]methoxy]phenyl]acetic acid
CID 157285923
2-[[3,5-dibromo-4-[[2-chloro-3-(ethylsulfonylamino)phenyl]methoxy]benzoyl]amino]acetic acid;2-[[3,5-dibromo-4-[[3-(ethylsulfonylamino)-2-fluoro-5-methylphenyl]methoxy]benzoyl]amino]acetic acid;2-[[3,5-dibromo-4-[[3-(ethylsulfonylamino)-2-fluorophenyl]methoxy]benzoyl]amino]acetic acid;3-[3,5-dichloro-4-[[2-chloro-3-(ethylsulfonylamino)phenyl]methoxy]phenyl]propanoic acid;3-[3,5-dichloro-4-[[3-(ethylsulfonylamino)-2-fluoro-5-methylphenyl]methoxy]phenyl]propanoic acid
CID 173183309
3-[3,5-dichloro-4-[[2-chloro-3-(propan-2-ylamino)phenyl]methoxy]phenyl]propanoic acid
CID 69244023
3-[3,5-dichloro-4-[[3-(cyclopropylmethylamino)-5-methylphenyl]methoxy]phenyl]propanoic acid
CID 69247001
2-[3,5-dibromo-4-[[3-(ethylamino)-2-fluoro-5-methylphenyl]methoxy]phenyl]acetic acid
CID 69244893
3-(3-chloro-2-fluoro-5-methylphenyl)propanoic acid
CID 84682257
2-[3,5-dichloro-4-[[5-chloro-3-(cyclopropylmethylamino)-2-fluorophenyl]methoxy]phenyl]acetic acid
CID 91485958
2-[3,5-dibromo-4-[[5-chloro-2-fluoro-3-(propanoylamino)phenyl]methoxy]phenyl]acetic acid
CID 69317574

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3-acetamido-2-fluoro-5-methylphenyl)methoxy]-3,5-dichlorophenyl]propanoic acid?
The IUPAC name of 3-[4-[(3-acetamido-2-fluoro-5-methylphenyl)methoxy]-3,5-dichlorophenyl]propanoic acid (CID 69315762) is 3-[4-[(3-acetamido-2-fluoro-5-methylphenyl)methoxy]-3,5-dichlorophenyl]propanoic acid.
What is the SMILES notation for 3-[4-[(3-acetamido-2-fluoro-5-methylphenyl)methoxy]-3,5-dichlorophenyl]propanoic acid?
The canonical SMILES for 3-[4-[(3-acetamido-2-fluoro-5-methylphenyl)methoxy]-3,5-dichlorophenyl]propanoic acid is CC(=O)Nc1cc(C)cc(COc2c(Cl)cc(CCC(=O)O)cc2Cl)c1F.
What is the InChIKey of 3-[4-[(3-acetamido-2-fluoro-5-methylphenyl)methoxy]-3,5-dichlorophenyl]propanoic acid?
The InChIKey is PQFSABPOICWSMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2FNO4/c1-10-5-13(18(22)16(6-10)23-11(2)24)9-27-19-14(20)7-12(8-15(19)21)3-4-17(25)26/h5-8H,3-4,9H2,1-2H3,(H,23,24)(H,25,26).
What are the key properties of 3-[4-[(3-acetamido-2-fluoro-5-methylphenyl)methoxy]-3,5-dichlorophenyl]propanoic acid?
3-[4-[(3-acetamido-2-fluoro-5-methylphenyl)methoxy]-3,5-dichlorophenyl]propanoic acid has a molecular weight of 414.26 g/mol, XLogP of 5.00, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3-acetamido-2-fluoro-5-methylphenyl)methoxy]-3,5-dichlorophenyl]propanoic acid is sourced from PubChem (CID 69315762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).