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

C22H22Cl2O3 — CID 66940755

IUPAC3-cyclopropyl-2-[3-(cyclopropylmethoxy)-4-(3,4-dichlorophenyl)phenyl]propanoic acid
SMILESO=C(O)C(CC1CC1)c1ccc(-c2ccc(Cl)c(Cl)c2)c(OCC2CC2)c1
InChIInChI=1S/C22H22Cl2O3/c23-19-8-6-15(10-20(19)24)17-7-5-16(11-21(17)27-12-14-3-4-14)18(22(25)26)9-13-1-2-13/h5-8,10-11,13-14,18H,1-4,9,12H2,(H,25,26)
InChIKeyMRJKIWCEXFQKMO-UHFFFAOYSA-N
MW405.32 g/mol
LogP6.42
Rot. Bonds8

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

3-cyclopropyl-2-[3-(cyclopropylmethoxy)-4-(3,4-dichlorophenyl)phenyl]propanoic acid (PubChem CID 66940755) has the molecular formula C22H22Cl2O3 and a molecular weight of 405.32 g/mol. Its IUPAC name is 3-cyclopropyl-2-[3-(cyclopropylmethoxy)-4-(3,4-dichlorophenyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-cyclopropyl-2-[3-(cyclopropylmethoxy)-4-(3,4-dichlorophenyl)phenyl]propanoic acid
PubChem CID66940755
Molecular FormulaC22H22Cl2O3
Molecular Weight405.32 g/mol
Exact Mass404.09
IUPAC Name3-cyclopropyl-2-[3-(cyclopropylmethoxy)-4-(3,4-dichlorophenyl)phenyl]propanoic acid
SMILESO=C(O)C(CC1CC1)c1ccc(-c2ccc(Cl)c(Cl)c2)c(OCC2CC2)c1
InChIInChI=1S/C22H22Cl2O3/c23-19-8-6-15(10-20(19)24)17-7-5-16(11-21(17)27-12-14-3-4-14)18(22(25)26)9-13-1-2-13/h5-8,10-11,13-14,18H,1-4,9,12H2,(H,25,26)
InChIKeyMRJKIWCEXFQKMO-UHFFFAOYSA-N
XLogP6.42
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.32
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-2-[3-(cyclopropylmethoxy)-4-(3,4-dichlorophenyl)phenyl]propanoic acid?
The IUPAC name of 3-cyclopropyl-2-[3-(cyclopropylmethoxy)-4-(3,4-dichlorophenyl)phenyl]propanoic acid (CID 66940755) is 3-cyclopropyl-2-[3-(cyclopropylmethoxy)-4-(3,4-dichlorophenyl)phenyl]propanoic acid.
What is the SMILES notation for 3-cyclopropyl-2-[3-(cyclopropylmethoxy)-4-(3,4-dichlorophenyl)phenyl]propanoic acid?
The canonical SMILES for 3-cyclopropyl-2-[3-(cyclopropylmethoxy)-4-(3,4-dichlorophenyl)phenyl]propanoic acid is O=C(O)C(CC1CC1)c1ccc(-c2ccc(Cl)c(Cl)c2)c(OCC2CC2)c1.
What is the InChIKey of 3-cyclopropyl-2-[3-(cyclopropylmethoxy)-4-(3,4-dichlorophenyl)phenyl]propanoic acid?
The InChIKey is MRJKIWCEXFQKMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2O3/c23-19-8-6-15(10-20(19)24)17-7-5-16(11-21(17)27-12-14-3-4-14)18(22(25)26)9-13-1-2-13/h5-8,10-11,13-14,18H,1-4,9,12H2,(H,25,26).
What are the key properties of 3-cyclopropyl-2-[3-(cyclopropylmethoxy)-4-(3,4-dichlorophenyl)phenyl]propanoic acid?
3-cyclopropyl-2-[3-(cyclopropylmethoxy)-4-(3,4-dichlorophenyl)phenyl]propanoic acid has a molecular weight of 405.32 g/mol, XLogP of 6.42, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-2-[3-(cyclopropylmethoxy)-4-(3,4-dichlorophenyl)phenyl]propanoic acid is sourced from PubChem (CID 66940755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).