2-[1-[(3,4-dichlorophenyl)methyl-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]cyclopentyl]acetic acid

C22H29Cl2NO5 — CID 68747784

IUPAC2-[1-[(3,4-dichlorophenyl)methyl-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]cyclopentyl]acetic acid
SMILESCC(C)(C)OC(=O)CCN(Cc1ccc(Cl)c(Cl)c1)C(=O)C1(CC(=O)O)CCCC1
InChIInChI=1S/C22H29Cl2NO5/c1-21(2,3)30-19(28)8-11-25(14-15-6-7-16(23)17(24)12-15)20(29)22(13-18(26)27)9-4-5-10-22/h6-7,12H,4-5,8-11,13-14H2,1-3H3,(H,26,27)
InChIKeyPLJIBSUWCUQHAK-UHFFFAOYSA-N
MW458.38 g/mol
LogP5.09
Rot. Bonds8

About 2-[1-[(3,4-dichlorophenyl)methyl-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]cyclopentyl]acetic acid

2-[1-[(3,4-dichlorophenyl)methyl-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]cyclopentyl]acetic acid (PubChem CID 68747784) has the molecular formula C22H29Cl2NO5 and a molecular weight of 458.38 g/mol. Its IUPAC name is 2-[1-[(3,4-dichlorophenyl)methyl-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]cyclopentyl]acetic acid.

Molecular Properties

Compound Name2-[1-[(3,4-dichlorophenyl)methyl-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]cyclopentyl]acetic acid
PubChem CID68747784
Molecular FormulaC22H29Cl2NO5
Molecular Weight458.38 g/mol
Exact Mass457.14
IUPAC Name2-[1-[(3,4-dichlorophenyl)methyl-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]cyclopentyl]acetic acid
SMILESCC(C)(C)OC(=O)CCN(Cc1ccc(Cl)c(Cl)c1)C(=O)C1(CC(=O)O)CCCC1
InChIInChI=1S/C22H29Cl2NO5/c1-21(2,3)30-19(28)8-11-25(14-15-6-7-16(23)17(24)12-15)20(29)22(13-18(26)27)9-4-5-10-22/h6-7,12H,4-5,8-11,13-14H2,1-3H3,(H,26,27)
InChIKeyPLJIBSUWCUQHAK-UHFFFAOYSA-N
XLogP5.09
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.38
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[1-[(3,4-dichlorophenyl)methyl-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]cyclopentyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3,4-dichlorophenyl)methyl-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]cyclopentyl]acetic acid?
The IUPAC name of 2-[1-[(3,4-dichlorophenyl)methyl-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]cyclopentyl]acetic acid (CID 68747784) is 2-[1-[(3,4-dichlorophenyl)methyl-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]cyclopentyl]acetic acid.
What is the SMILES notation for 2-[1-[(3,4-dichlorophenyl)methyl-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]cyclopentyl]acetic acid?
The canonical SMILES for 2-[1-[(3,4-dichlorophenyl)methyl-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]cyclopentyl]acetic acid is CC(C)(C)OC(=O)CCN(Cc1ccc(Cl)c(Cl)c1)C(=O)C1(CC(=O)O)CCCC1.
What is the InChIKey of 2-[1-[(3,4-dichlorophenyl)methyl-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]cyclopentyl]acetic acid?
The InChIKey is PLJIBSUWCUQHAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29Cl2NO5/c1-21(2,3)30-19(28)8-11-25(14-15-6-7-16(23)17(24)12-15)20(29)22(13-18(26)27)9-4-5-10-22/h6-7,12H,4-5,8-11,13-14H2,1-3H3,(H,26,27).
What are the key properties of 2-[1-[(3,4-dichlorophenyl)methyl-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]cyclopentyl]acetic acid?
2-[1-[(3,4-dichlorophenyl)methyl-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]cyclopentyl]acetic acid has a molecular weight of 458.38 g/mol, XLogP of 5.09, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3,4-dichlorophenyl)methyl-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]cyclopentyl]acetic acid is sourced from PubChem (CID 68747784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).