3-(3-chlorophenoxy)-N-[1-(2,4-dimethylphenyl)-3-(1,3-dioxoisoindol-2-yl)oxypropan-2-yl]-6-methylpyridazine-4-carboxamide

C31H27ClN4O5 — CID 162518538

IUPAC3-(3-chlorophenoxy)-N-[1-(2,4-dimethylphenyl)-3-(1,3-dioxoisoindol-2-yl)oxypropan-2-yl]-6-methylpyridazine-4-carboxamide
SMILESCc1ccc(CC(CON2C(=O)c3ccccc3C2=O)NC(=O)c2cc(C)nnc2Oc2cccc(Cl)c2)c(C)c1
InChIInChI=1S/C31H27ClN4O5/c1-18-11-12-21(19(2)13-18)15-23(17-40-36-30(38)25-9-4-5-10-26(25)31(36)39)33-28(37)27-14-20(3)34-35-29(27)41-24-8-6-7-22(32)16-24/h4-14,16,23H,15,17H2,1-3H3,(H,33,37)
InChIKeyUMFJVSAULHEOST-UHFFFAOYSA-N
MW571.03 g/mol
LogP5.42
Rot. Bonds9

About 3-(3-chlorophenoxy)-N-[1-(2,4-dimethylphenyl)-3-(1,3-dioxoisoindol-2-yl)oxypropan-2-yl]-6-methylpyridazine-4-carboxamide

3-(3-chlorophenoxy)-N-[1-(2,4-dimethylphenyl)-3-(1,3-dioxoisoindol-2-yl)oxypropan-2-yl]-6-methylpyridazine-4-carboxamide (PubChem CID 162518538) has the molecular formula C31H27ClN4O5 and a molecular weight of 571.03 g/mol. Its IUPAC name is 3-(3-chlorophenoxy)-N-[1-(2,4-dimethylphenyl)-3-(1,3-dioxoisoindol-2-yl)oxypropan-2-yl]-6-methylpyridazine-4-carboxamide.

Molecular Properties

Compound Name3-(3-chlorophenoxy)-N-[1-(2,4-dimethylphenyl)-3-(1,3-dioxoisoindol-2-yl)oxypropan-2-yl]-6-methylpyridazine-4-carboxamide
PubChem CID162518538
Molecular FormulaC31H27ClN4O5
Molecular Weight571.03 g/mol
Exact Mass570.17
IUPAC Name3-(3-chlorophenoxy)-N-[1-(2,4-dimethylphenyl)-3-(1,3-dioxoisoindol-2-yl)oxypropan-2-yl]-6-methylpyridazine-4-carboxamide
SMILESCc1ccc(CC(CON2C(=O)c3ccccc3C2=O)NC(=O)c2cc(C)nnc2Oc2cccc(Cl)c2)c(C)c1
InChIInChI=1S/C31H27ClN4O5/c1-18-11-12-21(19(2)13-18)15-23(17-40-36-30(38)25-9-4-5-10-26(25)31(36)39)33-28(37)27-14-20(3)34-35-29(27)41-24-8-6-7-22(32)16-24/h4-14,16,23H,15,17H2,1-3H3,(H,33,37)
InChIKeyUMFJVSAULHEOST-UHFFFAOYSA-N
XLogP5.42
TPSA110.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.03
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-N-[1-(2,4-dimethylphenyl)-3-(1,3-dioxoisoindol-2-yl)oxypropan-2-yl]-3-[3-(trifluoromethyl)phenoxy]pyridazine-4-carboxamide
CID 153616932
N-[1-aminooxy-3-(2,4-dimethylphenyl)propan-2-yl]-6-chloro-3-[3-(trifluoromethyl)phenoxy]pyridazine-4-carboxamide
CID 153616966
N-[1-(2,4-dimethylphenoxy)-3-(1,3-dioxoisoindol-2-yl)oxypropan-2-yl]-6-methyl-3-[3-(trifluoromethyl)phenoxy]pyridazine-4-carboxamide
CID 153616969
6-chloro-3-(3-cyclopropyl-2-fluorophenoxy)-N-[1-(2,4-dimethylphenyl)-3-(1,3-dioxoisoindol-2-yl)oxypropan-2-yl]-5-methylpyridazine-4-carboxamide
CID 153616977
3-(3-chlorophenoxy)-N-[(2R)-2-(3,4-dimethylphenyl)-2-fluoroethyl]cinnoline-4-carboxamide
CID 162357523
3-(3-chloro-2-fluorophenoxy)-N-[2-(2,4-dimethylphenyl)-2-fluoroethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazine-4-carboxamide
CID 162357563
3-(3-chlorophenoxy)-N-[2-(2,4-dimethylphenyl)-2-fluoroethyl]-5,6,7,8-tetrahydrocinnoline-4-carboxamide
CID 162357585
3-(3-chloro-2-fluorophenoxy)-N-[2-(2,4-dimethylphenyl)-2-fluoroethyl]-5,6,7,8-tetrahydrocinnoline-4-carboxamide
CID 162357657
3-(3-chlorophenoxy)-N-[2-(2,4-dimethylphenyl)-2,2-difluoroethyl]cinnoline-4-carboxamide
CID 162357663
3-(3-chloro-2-fluorophenoxy)-N-[2-(2,4-dimethylphenyl)-2-fluoropropyl]-6,7-dihydro-5H-cyclopenta[c]pyridazine-4-carboxamide
CID 162357675
3-(3-chlorophenoxy)-N-[2-(2,4-dimethylphenyl)-2,2-difluoroethyl]-5,6,7,8-tetrahydrocinnoline-4-carboxamide
CID 162357678
3-(3-chlorophenoxy)-N-[(2R)-2-[4-(difluoromethyl)-2-methylphenyl]-2-fluoroethyl]cinnoline-4-carboxamide
CID 162357694

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenoxy)-N-[1-(2,4-dimethylphenyl)-3-(1,3-dioxoisoindol-2-yl)oxypropan-2-yl]-6-methylpyridazine-4-carboxamide?
The IUPAC name of 3-(3-chlorophenoxy)-N-[1-(2,4-dimethylphenyl)-3-(1,3-dioxoisoindol-2-yl)oxypropan-2-yl]-6-methylpyridazine-4-carboxamide (CID 162518538) is 3-(3-chlorophenoxy)-N-[1-(2,4-dimethylphenyl)-3-(1,3-dioxoisoindol-2-yl)oxypropan-2-yl]-6-methylpyridazine-4-carboxamide.
What is the SMILES notation for 3-(3-chlorophenoxy)-N-[1-(2,4-dimethylphenyl)-3-(1,3-dioxoisoindol-2-yl)oxypropan-2-yl]-6-methylpyridazine-4-carboxamide?
The canonical SMILES for 3-(3-chlorophenoxy)-N-[1-(2,4-dimethylphenyl)-3-(1,3-dioxoisoindol-2-yl)oxypropan-2-yl]-6-methylpyridazine-4-carboxamide is Cc1ccc(CC(CON2C(=O)c3ccccc3C2=O)NC(=O)c2cc(C)nnc2Oc2cccc(Cl)c2)c(C)c1.
What is the InChIKey of 3-(3-chlorophenoxy)-N-[1-(2,4-dimethylphenyl)-3-(1,3-dioxoisoindol-2-yl)oxypropan-2-yl]-6-methylpyridazine-4-carboxamide?
The InChIKey is UMFJVSAULHEOST-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27ClN4O5/c1-18-11-12-21(19(2)13-18)15-23(17-40-36-30(38)25-9-4-5-10-26(25)31(36)39)33-28(37)27-14-20(3)34-35-29(27)41-24-8-6-7-22(32)16-24/h4-14,16,23H,15,17H2,1-3H3,(H,33,37).
What are the key properties of 3-(3-chlorophenoxy)-N-[1-(2,4-dimethylphenyl)-3-(1,3-dioxoisoindol-2-yl)oxypropan-2-yl]-6-methylpyridazine-4-carboxamide?
3-(3-chlorophenoxy)-N-[1-(2,4-dimethylphenyl)-3-(1,3-dioxoisoindol-2-yl)oxypropan-2-yl]-6-methylpyridazine-4-carboxamide has a molecular weight of 571.03 g/mol, XLogP of 5.42, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenoxy)-N-[1-(2,4-dimethylphenyl)-3-(1,3-dioxoisoindol-2-yl)oxypropan-2-yl]-6-methylpyridazine-4-carboxamide is sourced from PubChem (CID 162518538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).