3-[(4-chlorobenzoyl)amino]-2-(5-methoxy-6-methylpyridazin-3-yl)oxy-3,3-diphenylpropanoic acid

C28H24ClN3O5 — CID 139928468

IUPAC3-[(4-chlorobenzoyl)amino]-2-(5-methoxy-6-methylpyridazin-3-yl)oxy-3,3-diphenylpropanoic acid
SMILESCOc1cc(OC(C(=O)O)C(NC(=O)c2ccc(Cl)cc2)(c2ccccc2)c2ccccc2)nnc1C
InChIInChI=1S/C28H24ClN3O5/c1-18-23(36-2)17-24(32-31-18)37-25(27(34)35)28(20-9-5-3-6-10-20,21-11-7-4-8-12-21)30-26(33)19-13-15-22(29)16-14-19/h3-17,25H,1-2H3,(H,30,33)(H,34,35)
InChIKeySXZNVRDYMMKIFR-UHFFFAOYSA-N
MW517.97 g/mol
LogP4.65
Rot. Bonds9

About 3-[(4-chlorobenzoyl)amino]-2-(5-methoxy-6-methylpyridazin-3-yl)oxy-3,3-diphenylpropanoic acid

3-[(4-chlorobenzoyl)amino]-2-(5-methoxy-6-methylpyridazin-3-yl)oxy-3,3-diphenylpropanoic acid (PubChem CID 139928468) has the molecular formula C28H24ClN3O5 and a molecular weight of 517.97 g/mol. Its IUPAC name is 3-[(4-chlorobenzoyl)amino]-2-(5-methoxy-6-methylpyridazin-3-yl)oxy-3,3-diphenylpropanoic acid.

Molecular Properties

Compound Name3-[(4-chlorobenzoyl)amino]-2-(5-methoxy-6-methylpyridazin-3-yl)oxy-3,3-diphenylpropanoic acid
PubChem CID139928468
Molecular FormulaC28H24ClN3O5
Molecular Weight517.97 g/mol
Exact Mass517.14
IUPAC Name3-[(4-chlorobenzoyl)amino]-2-(5-methoxy-6-methylpyridazin-3-yl)oxy-3,3-diphenylpropanoic acid
SMILESCOc1cc(OC(C(=O)O)C(NC(=O)c2ccc(Cl)cc2)(c2ccccc2)c2ccccc2)nnc1C
InChIInChI=1S/C28H24ClN3O5/c1-18-23(36-2)17-24(32-31-18)37-25(27(34)35)28(20-9-5-3-6-10-20,21-11-7-4-8-12-21)30-26(33)19-13-15-22(29)16-14-19/h3-17,25H,1-2H3,(H,30,33)(H,34,35)
InChIKeySXZNVRDYMMKIFR-UHFFFAOYSA-N
XLogP4.65
TPSA110.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.97
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(4-methoxybenzoyl)amino]-2-(6-methoxy-2-methylpyrimidin-4-yl)oxy-3,3-diphenylpropanoic acid
CID 139928471
2-(4,6-dimethylpyrimidin-2-yl)oxy-3-[(4-methoxybenzoyl)amino]-3,3-diphenylpropanoic acid
CID 139928470
3-[(4-methoxybenzoyl)amino]-2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)oxy]-3,3-diphenylpropanoic acid
CID 57236555
3-(4-chlorophenyl)-2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-methoxy-3-phenylpropanoic acid
CID 46190839
N'-benzoyl-4-chloro-2-methoxybenzohydrazide
CID 34594179
(4-chlorophenyl)-(3,4-dimethoxyphenyl)methanone;1-chloro-4-(trichloromethyl)benzene;1,2-dimethoxybenzene
CID 158526476
N-[4-(4-chlorophenyl)-6-phenylpyrimidin-2-yl]-3,4-dimethoxybenzamide
CID 20896216
4-(difluoromethoxy)-N-(1,1-diphenylethyl)-3-methoxybenzamide
CID 56522794
3,4-dimethoxy-N-[2,2,2-trichloro-1-(4-chloroanilino)ethyl]benzamide
CID 2887409
4-chloro-N-[(1R)-2,2,2-trichloro-1-(4-methoxy-3-nitroanilino)ethyl]benzamide
CID 6548767
4-chloro-N-[1-[1-(3,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 55595814
N-[2-(4-chlorophenyl)-2-hydroxypropyl]-3,4-dimethoxybenzamide
CID 110291508

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorobenzoyl)amino]-2-(5-methoxy-6-methylpyridazin-3-yl)oxy-3,3-diphenylpropanoic acid?
The IUPAC name of 3-[(4-chlorobenzoyl)amino]-2-(5-methoxy-6-methylpyridazin-3-yl)oxy-3,3-diphenylpropanoic acid (CID 139928468) is 3-[(4-chlorobenzoyl)amino]-2-(5-methoxy-6-methylpyridazin-3-yl)oxy-3,3-diphenylpropanoic acid.
What is the SMILES notation for 3-[(4-chlorobenzoyl)amino]-2-(5-methoxy-6-methylpyridazin-3-yl)oxy-3,3-diphenylpropanoic acid?
The canonical SMILES for 3-[(4-chlorobenzoyl)amino]-2-(5-methoxy-6-methylpyridazin-3-yl)oxy-3,3-diphenylpropanoic acid is COc1cc(OC(C(=O)O)C(NC(=O)c2ccc(Cl)cc2)(c2ccccc2)c2ccccc2)nnc1C.
What is the InChIKey of 3-[(4-chlorobenzoyl)amino]-2-(5-methoxy-6-methylpyridazin-3-yl)oxy-3,3-diphenylpropanoic acid?
The InChIKey is SXZNVRDYMMKIFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClN3O5/c1-18-23(36-2)17-24(32-31-18)37-25(27(34)35)28(20-9-5-3-6-10-20,21-11-7-4-8-12-21)30-26(33)19-13-15-22(29)16-14-19/h3-17,25H,1-2H3,(H,30,33)(H,34,35).
What are the key properties of 3-[(4-chlorobenzoyl)amino]-2-(5-methoxy-6-methylpyridazin-3-yl)oxy-3,3-diphenylpropanoic acid?
3-[(4-chlorobenzoyl)amino]-2-(5-methoxy-6-methylpyridazin-3-yl)oxy-3,3-diphenylpropanoic acid has a molecular weight of 517.97 g/mol, XLogP of 4.65, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorobenzoyl)amino]-2-(5-methoxy-6-methylpyridazin-3-yl)oxy-3,3-diphenylpropanoic acid is sourced from PubChem (CID 139928468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).