2-[[3-[(3,4-dichlorophenyl)methyl]-2-propan-2-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d]imidazol-4-yl]oxy]acetic acid

C20H24Cl2N2O3 — CID 58460168

IUPAC2-[[3-[(3,4-dichlorophenyl)methyl]-2-propan-2-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d]imidazol-4-yl]oxy]acetic acid
SMILESCC(C)c1nc2c(n1Cc1ccc(Cl)c(Cl)c1)C(OCC(=O)O)CCCC2
InChIInChI=1S/C20H24Cl2N2O3/c1-12(2)20-23-16-5-3-4-6-17(27-11-18(25)26)19(16)24(20)10-13-7-8-14(21)15(22)9-13/h7-9,12,17H,3-6,10-11H2,1-2H3,(H,25,26)
InChIKeyKZPNOYWNWQSDDC-UHFFFAOYSA-N
MW411.33 g/mol
LogP5.23
Rot. Bonds6

About 2-[[3-[(3,4-dichlorophenyl)methyl]-2-propan-2-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d]imidazol-4-yl]oxy]acetic acid

2-[[3-[(3,4-dichlorophenyl)methyl]-2-propan-2-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d]imidazol-4-yl]oxy]acetic acid (PubChem CID 58460168) has the molecular formula C20H24Cl2N2O3 and a molecular weight of 411.33 g/mol. Its IUPAC name is 2-[[3-[(3,4-dichlorophenyl)methyl]-2-propan-2-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d]imidazol-4-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[3-[(3,4-dichlorophenyl)methyl]-2-propan-2-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d]imidazol-4-yl]oxy]acetic acid
PubChem CID58460168
Molecular FormulaC20H24Cl2N2O3
Molecular Weight411.33 g/mol
Exact Mass410.12
IUPAC Name2-[[3-[(3,4-dichlorophenyl)methyl]-2-propan-2-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d]imidazol-4-yl]oxy]acetic acid
SMILESCC(C)c1nc2c(n1Cc1ccc(Cl)c(Cl)c1)C(OCC(=O)O)CCCC2
InChIInChI=1S/C20H24Cl2N2O3/c1-12(2)20-23-16-5-3-4-6-17(27-11-18(25)26)19(16)24(20)10-13-7-8-14(21)15(22)9-13/h7-9,12,17H,3-6,10-11H2,1-2H3,(H,25,26)
InChIKeyKZPNOYWNWQSDDC-UHFFFAOYSA-N
XLogP5.23
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.33
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[3-[(3,4-dichlorophenyl)methyl]-2-propan-2-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d]imidazol-4-yl]oxy]acetic acid with MolForge

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Related Compounds

[3-[(3,4-dichlorophenyl)methyl]-2-propan-2-yl-5,6-dihydro-4H-cyclopenta[d]imidazol-4-yl]methanetricarboxylic acid
CID 71205786
methyl 3-[(4-chlorophenyl)methyl]-2-propan-2-yl-4,5,6,7-tetrahydrobenzimidazole-4-carboxylate
CID 58460195
2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-methylamino]acetic acid
CID 82548256
2-[1-[(4-chloro-3-fluorophenyl)methyl]piperidin-4-yl]oxyacetic acid
CID 65065469
2-[(3S)-1-[(2S)-2-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-phenylethyl]pyrrolidin-3-yl]oxyacetic acid;hydrochloride
CID 162306507
2-[1-[(3,4-dichlorophenyl)methyl]azetidin-3-yl]acetic acid
CID 64617121
(2S)-1-[(3,4-dichlorophenyl)methyl]piperidine-2-carboxylic acid
CID 51441049
2-[2-tert-butyl-3-[(4-chlorophenyl)methyl]-4,5,6,7-tetrahydrobenzimidazol-4-yl]acetic acid
CID 58460185
2-benzylsulfanyl-3-[(3,4-dichlorophenyl)methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one
CID 7748660
1-[(3,4-dichlorophenyl)methyl]-4-ethyl-2-propan-2-ylimidazole
CID 58460171
1-[(3,4-dichlorophenyl)methyl]-N-[(2R)-4-phenylbutan-2-yl]piperidine-4-carboxamide
CID 38102463
(2R)-2-amino-N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]propanamide;dihydrochloride
CID 119883495

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(3,4-dichlorophenyl)methyl]-2-propan-2-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d]imidazol-4-yl]oxy]acetic acid?
The IUPAC name of 2-[[3-[(3,4-dichlorophenyl)methyl]-2-propan-2-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d]imidazol-4-yl]oxy]acetic acid (CID 58460168) is 2-[[3-[(3,4-dichlorophenyl)methyl]-2-propan-2-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d]imidazol-4-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[3-[(3,4-dichlorophenyl)methyl]-2-propan-2-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d]imidazol-4-yl]oxy]acetic acid?
The canonical SMILES for 2-[[3-[(3,4-dichlorophenyl)methyl]-2-propan-2-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d]imidazol-4-yl]oxy]acetic acid is CC(C)c1nc2c(n1Cc1ccc(Cl)c(Cl)c1)C(OCC(=O)O)CCCC2.
What is the InChIKey of 2-[[3-[(3,4-dichlorophenyl)methyl]-2-propan-2-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d]imidazol-4-yl]oxy]acetic acid?
The InChIKey is KZPNOYWNWQSDDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24Cl2N2O3/c1-12(2)20-23-16-5-3-4-6-17(27-11-18(25)26)19(16)24(20)10-13-7-8-14(21)15(22)9-13/h7-9,12,17H,3-6,10-11H2,1-2H3,(H,25,26).
What are the key properties of 2-[[3-[(3,4-dichlorophenyl)methyl]-2-propan-2-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d]imidazol-4-yl]oxy]acetic acid?
2-[[3-[(3,4-dichlorophenyl)methyl]-2-propan-2-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d]imidazol-4-yl]oxy]acetic acid has a molecular weight of 411.33 g/mol, XLogP of 5.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(3,4-dichlorophenyl)methyl]-2-propan-2-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d]imidazol-4-yl]oxy]acetic acid is sourced from PubChem (CID 58460168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).