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

C20H21Cl2NO3 — CID 90940339

IUPAC2-[3,5-dichloro-4-[[3-(cyclopropylmethylamino)-5-methylphenyl]methoxy]phenyl]acetic acid
SMILESCc1cc(COc2c(Cl)cc(CC(=O)O)cc2Cl)cc(NCC2CC2)c1
InChIInChI=1S/C20H21Cl2NO3/c1-12-4-15(6-16(5-12)23-10-13-2-3-13)11-26-20-17(21)7-14(8-18(20)22)9-19(24)25/h4-8,13,23H,2-3,9-11H2,1H3,(H,24,25)
InChIKeySFYKLUQDJCZREM-UHFFFAOYSA-N
MW394.30 g/mol
LogP5.33
Rot. Bonds8

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

2-[3,5-dichloro-4-[[3-(cyclopropylmethylamino)-5-methylphenyl]methoxy]phenyl]acetic acid (PubChem CID 90940339) has the molecular formula C20H21Cl2NO3 and a molecular weight of 394.30 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[[3-(cyclopropylmethylamino)-5-methylphenyl]methoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3,5-dichloro-4-[[3-(cyclopropylmethylamino)-5-methylphenyl]methoxy]phenyl]acetic acid
PubChem CID90940339
Molecular FormulaC20H21Cl2NO3
Molecular Weight394.30 g/mol
Exact Mass393.09
IUPAC Name2-[3,5-dichloro-4-[[3-(cyclopropylmethylamino)-5-methylphenyl]methoxy]phenyl]acetic acid
SMILESCc1cc(COc2c(Cl)cc(CC(=O)O)cc2Cl)cc(NCC2CC2)c1
InChIInChI=1S/C20H21Cl2NO3/c1-12-4-15(6-16(5-12)23-10-13-2-3-13)11-26-20-17(21)7-14(8-18(20)22)9-19(24)25/h4-8,13,23H,2-3,9-11H2,1H3,(H,24,25)
InChIKeySFYKLUQDJCZREM-UHFFFAOYSA-N
XLogP5.33
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.30
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3,5-dichloro-4-[[3-(cyclopropylmethylamino)-5-methylphenyl]methoxy]phenyl]propanoic acid
CID 69247001
2-[3,5-dibromo-4-[[3-(cyclopropylmethylamino)-5-fluorophenyl]methoxy]phenyl]acetic acid
CID 87883313
2-[3,5-dibromo-4-[[3-(cyclopropylmethylamino)phenyl]methoxy]phenyl]acetic acid
CID 91504508
3-[3,5-dibromo-4-[[3-(cyclopropylmethylamino)-5-methylphenyl]methoxy]phenyl]-2-fluoropropanoic acid
CID 87749168
2-[3,5-dichloro-4-[[5-chloro-3-(cyclopropylmethylamino)-2-fluorophenyl]methoxy]phenyl]acetic acid
CID 91485958
2-[3,5-dichloro-4-[[3-chloro-5-(methylamino)phenyl]methoxy]phenyl]acetic acid
CID 69242740
2-[3,5-dibromo-4-[[3-methyl-5-(propan-2-ylamino)phenyl]methoxy]phenyl]acetic acid
CID 69246046
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-[4-[[3-acetamido-5-(trifluoromethyl)phenyl]methoxy]-3,5-dichlorophenyl]acetic acid
CID 69314424
[2-[[3,5-dichloro-4-[[3-methyl-5-(propylamino)phenyl]methoxy]benzoyl]amino]acetyl] 2-[3,5-dichloro-4-[[3-methyl-5-(propylamino)phenyl]methoxy]phenyl]acetate
CID 87883401
2-[3,5-dichloro-4-[[2-fluoro-5-methyl-3-(propanoylamino)phenyl]methoxy]phenyl]acetic acid
CID 69315729
3-[3,5-dichloro-4-[[3-(methanesulfonamido)-5-methylphenyl]methoxy]phenyl]-2-fluoropropanoic acid
CID 87781849

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-[[3-(cyclopropylmethylamino)-5-methylphenyl]methoxy]phenyl]acetic acid?
The IUPAC name of 2-[3,5-dichloro-4-[[3-(cyclopropylmethylamino)-5-methylphenyl]methoxy]phenyl]acetic acid (CID 90940339) is 2-[3,5-dichloro-4-[[3-(cyclopropylmethylamino)-5-methylphenyl]methoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[3,5-dichloro-4-[[3-(cyclopropylmethylamino)-5-methylphenyl]methoxy]phenyl]acetic acid?
The canonical SMILES for 2-[3,5-dichloro-4-[[3-(cyclopropylmethylamino)-5-methylphenyl]methoxy]phenyl]acetic acid is Cc1cc(COc2c(Cl)cc(CC(=O)O)cc2Cl)cc(NCC2CC2)c1.
What is the InChIKey of 2-[3,5-dichloro-4-[[3-(cyclopropylmethylamino)-5-methylphenyl]methoxy]phenyl]acetic acid?
The InChIKey is SFYKLUQDJCZREM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2NO3/c1-12-4-15(6-16(5-12)23-10-13-2-3-13)11-26-20-17(21)7-14(8-18(20)22)9-19(24)25/h4-8,13,23H,2-3,9-11H2,1H3,(H,24,25).
What are the key properties of 2-[3,5-dichloro-4-[[3-(cyclopropylmethylamino)-5-methylphenyl]methoxy]phenyl]acetic acid?
2-[3,5-dichloro-4-[[3-(cyclopropylmethylamino)-5-methylphenyl]methoxy]phenyl]acetic acid has a molecular weight of 394.30 g/mol, XLogP of 5.33, 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-[[3-(cyclopropylmethylamino)-5-methylphenyl]methoxy]phenyl]acetic acid is sourced from PubChem (CID 90940339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).