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

C18H16Cl3NO4 — CID 69317655

IUPAC2-[3,5-dichloro-4-[[2-chloro-3-(propanoylamino)phenyl]methoxy]phenyl]acetic acid
SMILESCCC(=O)Nc1cccc(COc2c(Cl)cc(CC(=O)O)cc2Cl)c1Cl
InChIInChI=1S/C18H16Cl3NO4/c1-2-15(23)22-14-5-3-4-11(17(14)21)9-26-18-12(19)6-10(7-13(18)20)8-16(24)25/h3-7H,2,8-9H2,1H3,(H,22,23)(H,24,25)
InChIKeyJZNKVWURESBNGB-UHFFFAOYSA-N
MW416.69 g/mol
LogP5.20
Rot. Bonds7

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

2-[3,5-dichloro-4-[[2-chloro-3-(propanoylamino)phenyl]methoxy]phenyl]acetic acid (PubChem CID 69317655) has the molecular formula C18H16Cl3NO4 and a molecular weight of 416.69 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[[2-chloro-3-(propanoylamino)phenyl]methoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3,5-dichloro-4-[[2-chloro-3-(propanoylamino)phenyl]methoxy]phenyl]acetic acid
PubChem CID69317655
Molecular FormulaC18H16Cl3NO4
Molecular Weight416.69 g/mol
Exact Mass415.01
IUPAC Name2-[3,5-dichloro-4-[[2-chloro-3-(propanoylamino)phenyl]methoxy]phenyl]acetic acid
SMILESCCC(=O)Nc1cccc(COc2c(Cl)cc(CC(=O)O)cc2Cl)c1Cl
InChIInChI=1S/C18H16Cl3NO4/c1-2-15(23)22-14-5-3-4-11(17(14)21)9-26-18-12(19)6-10(7-13(18)20)8-16(24)25/h3-7H,2,8-9H2,1H3,(H,22,23)(H,24,25)
InChIKeyJZNKVWURESBNGB-UHFFFAOYSA-N
XLogP5.20
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.69
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3,5-dichloro-4-[[2-fluoro-5-methyl-3-(propanoylamino)phenyl]methoxy]phenyl]acetic acid
CID 69315729
3-[3,5-dichloro-4-[[2-chloro-3-(propan-2-ylamino)phenyl]methoxy]phenyl]propanoic acid
CID 69244023
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-dibromo-4-[[5-chloro-2-fluoro-3-(propanoylamino)phenyl]methoxy]phenyl]acetic acid
CID 69317574
3-[3,5-dichloro-4-[[2-fluoro-5-methyl-3-(propanoylamino)phenyl]methoxy]phenyl]propanoic acid
CID 69313678
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-[[3-(ethylamino)-2-fluorophenyl]methoxy]phenyl]acetyl] 3-[3,5-dichloro-4-[[2-chloro-3-(ethylamino)phenyl]methoxy]phenyl]propanoate
CID 87883418
N-(2-chloro-3-methylphenyl)propanamide
CID 130161458
2-[3,5-dichloro-4-[[3-chloro-5-(methylamino)phenyl]methoxy]phenyl]acetic acid
CID 69242740
[2-[[3,5-dichloro-4-[[3-(propanoylamino)phenyl]methoxy]benzoyl]amino]acetyl] 2-[3,5-dichloro-4-[[3-(propanoylamino)phenyl]methoxy]phenyl]acetate
CID 87884468
N-[2-[(2-chloro-4-ethyl-5-methylphenoxy)methyl]-3-ethylphenyl]propanamide
CID 126588143
2-[[3,5-dichloro-4-[[2-fluoro-5-methyl-3-(propanoylamino)phenyl]methoxy]benzoyl]amino]acetic acid
CID 69317451

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-[[2-chloro-3-(propanoylamino)phenyl]methoxy]phenyl]acetic acid?
The IUPAC name of 2-[3,5-dichloro-4-[[2-chloro-3-(propanoylamino)phenyl]methoxy]phenyl]acetic acid (CID 69317655) is 2-[3,5-dichloro-4-[[2-chloro-3-(propanoylamino)phenyl]methoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[3,5-dichloro-4-[[2-chloro-3-(propanoylamino)phenyl]methoxy]phenyl]acetic acid?
The canonical SMILES for 2-[3,5-dichloro-4-[[2-chloro-3-(propanoylamino)phenyl]methoxy]phenyl]acetic acid is CCC(=O)Nc1cccc(COc2c(Cl)cc(CC(=O)O)cc2Cl)c1Cl.
What is the InChIKey of 2-[3,5-dichloro-4-[[2-chloro-3-(propanoylamino)phenyl]methoxy]phenyl]acetic acid?
The InChIKey is JZNKVWURESBNGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl3NO4/c1-2-15(23)22-14-5-3-4-11(17(14)21)9-26-18-12(19)6-10(7-13(18)20)8-16(24)25/h3-7H,2,8-9H2,1H3,(H,22,23)(H,24,25).
What are the key properties of 2-[3,5-dichloro-4-[[2-chloro-3-(propanoylamino)phenyl]methoxy]phenyl]acetic acid?
2-[3,5-dichloro-4-[[2-chloro-3-(propanoylamino)phenyl]methoxy]phenyl]acetic acid has a molecular weight of 416.69 g/mol, XLogP of 5.20, 7 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-[[2-chloro-3-(propanoylamino)phenyl]methoxy]phenyl]acetic acid is sourced from PubChem (CID 69317655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).