3-[1-[4-[2-[amino-(2,6-dichlorophenyl)methylidene]-4-methyl-3-oxopentoxy]-2-chlorophenyl]-2-methylpropan-2-yl]benzoic acid

C30H30Cl3NO4 — CID 147580957

IUPAC3-[1-[4-[2-[amino-(2,6-dichlorophenyl)methylidene]-4-methyl-3-oxopentoxy]-2-chlorophenyl]-2-methylpropan-2-yl]benzoic acid
SMILESCC(C)C(=O)C(COc1ccc(CC(C)(C)c2cccc(C(=O)O)c2)c(Cl)c1)=C(N)c1c(Cl)cccc1Cl
InChIInChI=1S/C30H30Cl3NO4/c1-17(2)28(35)22(27(34)26-23(31)9-6-10-24(26)32)16-38-21-12-11-19(25(33)14-21)15-30(3,4)20-8-5-7-18(13-20)29(36)37/h5-14,17H,15-16,34H2,1-4H3,(H,36,37)
InChIKeyVIJGKNIJVYFXHQ-UHFFFAOYSA-N
MW574.93 g/mol
LogP7.84
Rot. Bonds10

About 3-[1-[4-[2-[amino-(2,6-dichlorophenyl)methylidene]-4-methyl-3-oxopentoxy]-2-chlorophenyl]-2-methylpropan-2-yl]benzoic acid

3-[1-[4-[2-[amino-(2,6-dichlorophenyl)methylidene]-4-methyl-3-oxopentoxy]-2-chlorophenyl]-2-methylpropan-2-yl]benzoic acid (PubChem CID 147580957) has the molecular formula C30H30Cl3NO4 and a molecular weight of 574.93 g/mol. Its IUPAC name is 3-[1-[4-[2-[amino-(2,6-dichlorophenyl)methylidene]-4-methyl-3-oxopentoxy]-2-chlorophenyl]-2-methylpropan-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[1-[4-[2-[amino-(2,6-dichlorophenyl)methylidene]-4-methyl-3-oxopentoxy]-2-chlorophenyl]-2-methylpropan-2-yl]benzoic acid
PubChem CID147580957
Molecular FormulaC30H30Cl3NO4
Molecular Weight574.93 g/mol
Exact Mass573.12
IUPAC Name3-[1-[4-[2-[amino-(2,6-dichlorophenyl)methylidene]-4-methyl-3-oxopentoxy]-2-chlorophenyl]-2-methylpropan-2-yl]benzoic acid
SMILESCC(C)C(=O)C(COc1ccc(CC(C)(C)c2cccc(C(=O)O)c2)c(Cl)c1)=C(N)c1c(Cl)cccc1Cl
InChIInChI=1S/C30H30Cl3NO4/c1-17(2)28(35)22(27(34)26-23(31)9-6-10-24(26)32)16-38-21-12-11-19(25(33)14-21)15-30(3,4)20-8-5-7-18(13-20)29(36)37/h5-14,17H,15-16,34H2,1-4H3,(H,36,37)
InChIKeyVIJGKNIJVYFXHQ-UHFFFAOYSA-N
XLogP7.84
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.93
LogP ≤ 57.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

CID 145546923
CID 145546923
CID 145546962
CID 145546962
CID 153200557
CID 153200557
CID 173704604
CID 173704604
CID 173704612
CID 173704612
CID 87534564
CID 87534564
CID 89444457
CID 89444457
CID 123576481
CID 123576481
CID 123881023
CID 123881023
CID 129017041
CID 129017041
CID 144138118
CID 144138118
CID 144138119
CID 144138119

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-[2-[amino-(2,6-dichlorophenyl)methylidene]-4-methyl-3-oxopentoxy]-2-chlorophenyl]-2-methylpropan-2-yl]benzoic acid?
The IUPAC name of 3-[1-[4-[2-[amino-(2,6-dichlorophenyl)methylidene]-4-methyl-3-oxopentoxy]-2-chlorophenyl]-2-methylpropan-2-yl]benzoic acid (CID 147580957) is 3-[1-[4-[2-[amino-(2,6-dichlorophenyl)methylidene]-4-methyl-3-oxopentoxy]-2-chlorophenyl]-2-methylpropan-2-yl]benzoic acid.
What is the SMILES notation for 3-[1-[4-[2-[amino-(2,6-dichlorophenyl)methylidene]-4-methyl-3-oxopentoxy]-2-chlorophenyl]-2-methylpropan-2-yl]benzoic acid?
The canonical SMILES for 3-[1-[4-[2-[amino-(2,6-dichlorophenyl)methylidene]-4-methyl-3-oxopentoxy]-2-chlorophenyl]-2-methylpropan-2-yl]benzoic acid is CC(C)C(=O)C(COc1ccc(CC(C)(C)c2cccc(C(=O)O)c2)c(Cl)c1)=C(N)c1c(Cl)cccc1Cl.
What is the InChIKey of 3-[1-[4-[2-[amino-(2,6-dichlorophenyl)methylidene]-4-methyl-3-oxopentoxy]-2-chlorophenyl]-2-methylpropan-2-yl]benzoic acid?
The InChIKey is VIJGKNIJVYFXHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30Cl3NO4/c1-17(2)28(35)22(27(34)26-23(31)9-6-10-24(26)32)16-38-21-12-11-19(25(33)14-21)15-30(3,4)20-8-5-7-18(13-20)29(36)37/h5-14,17H,15-16,34H2,1-4H3,(H,36,37).
What are the key properties of 3-[1-[4-[2-[amino-(2,6-dichlorophenyl)methylidene]-4-methyl-3-oxopentoxy]-2-chlorophenyl]-2-methylpropan-2-yl]benzoic acid?
3-[1-[4-[2-[amino-(2,6-dichlorophenyl)methylidene]-4-methyl-3-oxopentoxy]-2-chlorophenyl]-2-methylpropan-2-yl]benzoic acid has a molecular weight of 574.93 g/mol, XLogP of 7.84, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-[2-[amino-(2,6-dichlorophenyl)methylidene]-4-methyl-3-oxopentoxy]-2-chlorophenyl]-2-methylpropan-2-yl]benzoic acid is sourced from PubChem (CID 147580957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).