2-[3-(cyclopropylmethoxy)-4-(3,4-dichlorophenyl)phenyl]-4-methylpentanoic acid

C22H24Cl2O3 — CID 66940615

IUPAC2-[3-(cyclopropylmethoxy)-4-(3,4-dichlorophenyl)phenyl]-4-methylpentanoic acid
SMILESCC(C)CC(C(=O)O)c1ccc(-c2ccc(Cl)c(Cl)c2)c(OCC2CC2)c1
InChIInChI=1S/C22H24Cl2O3/c1-13(2)9-18(22(25)26)16-5-7-17(15-6-8-19(23)20(24)10-15)21(11-16)27-12-14-3-4-14/h5-8,10-11,13-14,18H,3-4,9,12H2,1-2H3,(H,25,26)
InChIKeyVRSOIHIKOAKIHV-UHFFFAOYSA-N
MW407.34 g/mol
LogP6.66
Rot. Bonds8

About 2-[3-(cyclopropylmethoxy)-4-(3,4-dichlorophenyl)phenyl]-4-methylpentanoic acid

2-[3-(cyclopropylmethoxy)-4-(3,4-dichlorophenyl)phenyl]-4-methylpentanoic acid (PubChem CID 66940615) has the molecular formula C22H24Cl2O3 and a molecular weight of 407.34 g/mol. Its IUPAC name is 2-[3-(cyclopropylmethoxy)-4-(3,4-dichlorophenyl)phenyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[3-(cyclopropylmethoxy)-4-(3,4-dichlorophenyl)phenyl]-4-methylpentanoic acid
PubChem CID66940615
Molecular FormulaC22H24Cl2O3
Molecular Weight407.34 g/mol
Exact Mass406.11
IUPAC Name2-[3-(cyclopropylmethoxy)-4-(3,4-dichlorophenyl)phenyl]-4-methylpentanoic acid
SMILESCC(C)CC(C(=O)O)c1ccc(-c2ccc(Cl)c(Cl)c2)c(OCC2CC2)c1
InChIInChI=1S/C22H24Cl2O3/c1-13(2)9-18(22(25)26)16-5-7-17(15-6-8-19(23)20(24)10-15)21(11-16)27-12-14-3-4-14/h5-8,10-11,13-14,18H,3-4,9,12H2,1-2H3,(H,25,26)
InChIKeyVRSOIHIKOAKIHV-UHFFFAOYSA-N
XLogP6.66
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.34
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(cyclopropylmethoxy)-4-(3,4-dichlorophenyl)phenyl]-4-methylpentanoic acid?
The IUPAC name of 2-[3-(cyclopropylmethoxy)-4-(3,4-dichlorophenyl)phenyl]-4-methylpentanoic acid (CID 66940615) is 2-[3-(cyclopropylmethoxy)-4-(3,4-dichlorophenyl)phenyl]-4-methylpentanoic acid.
What is the SMILES notation for 2-[3-(cyclopropylmethoxy)-4-(3,4-dichlorophenyl)phenyl]-4-methylpentanoic acid?
The canonical SMILES for 2-[3-(cyclopropylmethoxy)-4-(3,4-dichlorophenyl)phenyl]-4-methylpentanoic acid is CC(C)CC(C(=O)O)c1ccc(-c2ccc(Cl)c(Cl)c2)c(OCC2CC2)c1.
What is the InChIKey of 2-[3-(cyclopropylmethoxy)-4-(3,4-dichlorophenyl)phenyl]-4-methylpentanoic acid?
The InChIKey is VRSOIHIKOAKIHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl2O3/c1-13(2)9-18(22(25)26)16-5-7-17(15-6-8-19(23)20(24)10-15)21(11-16)27-12-14-3-4-14/h5-8,10-11,13-14,18H,3-4,9,12H2,1-2H3,(H,25,26).
What are the key properties of 2-[3-(cyclopropylmethoxy)-4-(3,4-dichlorophenyl)phenyl]-4-methylpentanoic acid?
2-[3-(cyclopropylmethoxy)-4-(3,4-dichlorophenyl)phenyl]-4-methylpentanoic acid has a molecular weight of 407.34 g/mol, XLogP of 6.66, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(cyclopropylmethoxy)-4-(3,4-dichlorophenyl)phenyl]-4-methylpentanoic acid is sourced from PubChem (CID 66940615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).