2-[3,5-dichloro-4-[[5-chloro-3-(cyclopropylmethylamino)-2-fluorophenyl]methoxy]phenyl]acetic acid

C19H17Cl3FNO3 — CID 91485958

IUPAC2-[3,5-dichloro-4-[[5-chloro-3-(cyclopropylmethylamino)-2-fluorophenyl]methoxy]phenyl]acetic acid
SMILESO=C(O)Cc1cc(Cl)c(OCc2cc(Cl)cc(NCC3CC3)c2F)c(Cl)c1
InChIInChI=1S/C19H17Cl3FNO3/c20-13-6-12(18(23)16(7-13)24-8-10-1-2-10)9-27-19-14(21)3-11(4-15(19)22)5-17(25)26/h3-4,6-7,10,24H,1-2,5,8-9H2,(H,25,26)
InChIKeyWHYAPBGUOMBGEF-UHFFFAOYSA-N
MW432.71 g/mol
LogP5.81
Rot. Bonds8

About 2-[3,5-dichloro-4-[[5-chloro-3-(cyclopropylmethylamino)-2-fluorophenyl]methoxy]phenyl]acetic acid

2-[3,5-dichloro-4-[[5-chloro-3-(cyclopropylmethylamino)-2-fluorophenyl]methoxy]phenyl]acetic acid (PubChem CID 91485958) has the molecular formula C19H17Cl3FNO3 and a molecular weight of 432.71 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[[5-chloro-3-(cyclopropylmethylamino)-2-fluorophenyl]methoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3,5-dichloro-4-[[5-chloro-3-(cyclopropylmethylamino)-2-fluorophenyl]methoxy]phenyl]acetic acid
PubChem CID91485958
Molecular FormulaC19H17Cl3FNO3
Molecular Weight432.71 g/mol
Exact Mass431.03
IUPAC Name2-[3,5-dichloro-4-[[5-chloro-3-(cyclopropylmethylamino)-2-fluorophenyl]methoxy]phenyl]acetic acid
SMILESO=C(O)Cc1cc(Cl)c(OCc2cc(Cl)cc(NCC3CC3)c2F)c(Cl)c1
InChIInChI=1S/C19H17Cl3FNO3/c20-13-6-12(18(23)16(7-13)24-8-10-1-2-10)9-27-19-14(21)3-11(4-15(19)22)5-17(25)26/h3-4,6-7,10,24H,1-2,5,8-9H2,(H,25,26)
InChIKeyWHYAPBGUOMBGEF-UHFFFAOYSA-N
XLogP5.81
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.71
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[3,5-dichloro-4-[[5-chloro-3-(ethylamino)-2-fluorophenyl]methoxy]benzoyl]amino]acetic acid;2-[3,5-dichloro-4-[[5-chloro-3-(ethylamino)-2-fluorophenyl]methoxy]phenyl]acetic acid
CID 87883377
2-[[3,5-dichloro-4-[[5-chloro-2-fluoro-3-(propylamino)phenyl]methoxy]benzoyl]amino]acetic acid;2-[3,5-dichloro-4-[[5-chloro-2-fluoro-3-(propylamino)phenyl]methoxy]phenyl]acetic acid
CID 87883491
2-[3,5-dichloro-4-[[3-(cyclopropylmethylamino)-5-methylphenyl]methoxy]phenyl]acetic acid
CID 90940339
2-[[3,5-dichloro-4-[[2-chloro-3-(cyclopropylmethylamino)phenyl]methoxy]benzoyl]amino]acetic acid;2-[3,5-dichloro-4-[[2-chloro-3-(cyclopropylmethylamino)phenyl]methoxy]phenyl]acetic acid
CID 159931636
2-[[3,5-dichloro-4-[[5-chloro-3-(ethylamino)-2-fluorophenyl]methoxy]benzoyl]amino]acetic acid
CID 69252320
2-[3,5-dichloro-4-[[2-fluoro-5-methyl-3-(propanoylamino)phenyl]methoxy]phenyl]acetic acid
CID 69315729
2-[3,5-dibromo-4-[[5-chloro-2-fluoro-3-(propanoylamino)phenyl]methoxy]phenyl]acetic acid
CID 69317574
2-[[3,5-dibromo-4-[[3-(cyclopropylmethylamino)-2-fluoro-5-methylphenyl]methoxy]benzoyl]amino]acetic acid
CID 69246838
2-[3,5-dibromo-4-[[3-(cyclopropylmethylamino)-5-fluorophenyl]methoxy]phenyl]acetic acid
CID 87883313
2-[3,5-dichloro-4-[[3-chloro-5-(methylamino)phenyl]methoxy]phenyl]acetic acid
CID 69242740
2-[3,5-dibromo-4-[[3-(ethylamino)-2-fluoro-5-methylphenyl]methoxy]phenyl]acetic acid
CID 69244893
3-[4-[(3-acetamido-2-fluoro-5-methylphenyl)methoxy]-3,5-dichlorophenyl]propanoic acid
CID 69315762

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-[[5-chloro-3-(cyclopropylmethylamino)-2-fluorophenyl]methoxy]phenyl]acetic acid?
The IUPAC name of 2-[3,5-dichloro-4-[[5-chloro-3-(cyclopropylmethylamino)-2-fluorophenyl]methoxy]phenyl]acetic acid (CID 91485958) is 2-[3,5-dichloro-4-[[5-chloro-3-(cyclopropylmethylamino)-2-fluorophenyl]methoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[3,5-dichloro-4-[[5-chloro-3-(cyclopropylmethylamino)-2-fluorophenyl]methoxy]phenyl]acetic acid?
The canonical SMILES for 2-[3,5-dichloro-4-[[5-chloro-3-(cyclopropylmethylamino)-2-fluorophenyl]methoxy]phenyl]acetic acid is O=C(O)Cc1cc(Cl)c(OCc2cc(Cl)cc(NCC3CC3)c2F)c(Cl)c1.
What is the InChIKey of 2-[3,5-dichloro-4-[[5-chloro-3-(cyclopropylmethylamino)-2-fluorophenyl]methoxy]phenyl]acetic acid?
The InChIKey is WHYAPBGUOMBGEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl3FNO3/c20-13-6-12(18(23)16(7-13)24-8-10-1-2-10)9-27-19-14(21)3-11(4-15(19)22)5-17(25)26/h3-4,6-7,10,24H,1-2,5,8-9H2,(H,25,26).
What are the key properties of 2-[3,5-dichloro-4-[[5-chloro-3-(cyclopropylmethylamino)-2-fluorophenyl]methoxy]phenyl]acetic acid?
2-[3,5-dichloro-4-[[5-chloro-3-(cyclopropylmethylamino)-2-fluorophenyl]methoxy]phenyl]acetic acid has a molecular weight of 432.71 g/mol, XLogP of 5.81, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dichloro-4-[[5-chloro-3-(cyclopropylmethylamino)-2-fluorophenyl]methoxy]phenyl]acetic acid is sourced from PubChem (CID 91485958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).