4,5-dichloro-2-[[2-[4-[2,3-dimethyl-4-[4-[(2-phenoxyacetyl)amino]cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid

C37H36Cl2N2O7 — CID 20602771

IUPAC4,5-dichloro-2-[[2-[4-[2,3-dimethyl-4-[4-[(2-phenoxyacetyl)amino]cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid
SMILESCc1c(Oc2ccc(CC(=O)Nc3cc(Cl)c(Cl)cc3C(=O)O)cc2)ccc(OC2CCC(NC(=O)COc3ccccc3)CC2)c1C
InChIInChI=1S/C37H36Cl2N2O7/c1-22-23(2)34(48-28-14-10-25(11-15-28)40-36(43)21-46-26-6-4-3-5-7-26)17-16-33(22)47-27-12-8-24(9-13-27)18-35(42)41-32-20-31(39)30(38)19-29(32)37(44)45/h3-9,12-13,16-17,19-20,25,28H,10-11,14-15,18,21H2,1-2H3,(H,40,43)(H,41,42)(H,44,45)
InChIKeyKLRQUAAOYYVYMA-UHFFFAOYSA-N
MW691.61 g/mol
LogP8.17
Rot. Bonds12

About 4,5-dichloro-2-[[2-[4-[2,3-dimethyl-4-[4-[(2-phenoxyacetyl)amino]cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid

4,5-dichloro-2-[[2-[4-[2,3-dimethyl-4-[4-[(2-phenoxyacetyl)amino]cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid (PubChem CID 20602771) has the molecular formula C37H36Cl2N2O7 and a molecular weight of 691.61 g/mol. Its IUPAC name is 4,5-dichloro-2-[[2-[4-[2,3-dimethyl-4-[4-[(2-phenoxyacetyl)amino]cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name4,5-dichloro-2-[[2-[4-[2,3-dimethyl-4-[4-[(2-phenoxyacetyl)amino]cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid
PubChem CID20602771
Molecular FormulaC37H36Cl2N2O7
Molecular Weight691.61 g/mol
Exact Mass690.19
IUPAC Name4,5-dichloro-2-[[2-[4-[2,3-dimethyl-4-[4-[(2-phenoxyacetyl)amino]cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid
SMILESCc1c(Oc2ccc(CC(=O)Nc3cc(Cl)c(Cl)cc3C(=O)O)cc2)ccc(OC2CCC(NC(=O)COc3ccccc3)CC2)c1C
InChIInChI=1S/C37H36Cl2N2O7/c1-22-23(2)34(48-28-14-10-25(11-15-28)40-36(43)21-46-26-6-4-3-5-7-26)17-16-33(22)47-27-12-8-24(9-13-27)18-35(42)41-32-20-31(39)30(38)19-29(32)37(44)45/h3-9,12-13,16-17,19-20,25,28H,10-11,14-15,18,21H2,1-2H3,(H,40,43)(H,41,42)(H,44,45)
InChIKeyKLRQUAAOYYVYMA-UHFFFAOYSA-N
XLogP8.17
TPSA123.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.61
LogP ≤ 58.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4,5-dichloro-2-[[2-[4-[2,3-dimethyl-4-[4-[(2-phenoxyacetyl)amino]cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid with MolForge

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Related Compounds

2-[[2-[4-[4-[4-(dimethylsulfamoylamino)cyclohexyl]oxy-2,5-dimethylphenoxy]phenyl]acetyl]amino]benzoic acid
CID 20601913
2-[[2-[4-[4-[4-[(4-methylphenyl)carbamoylamino]cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid
CID 20601943
2-[[2-[4-[4-[4-[(3,4-dichlorofuran-2-carbonyl)amino]cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid
CID 20601834
2-[[2-[4-[4-[4-[(4-carboxybenzoyl)amino]cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid
CID 20601867
2-[[2-[4-[4-[4-(butoxycarbonylamino)cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid
CID 20601909
2-[[2-[6-[4-[4-[(2-methylbenzoyl)amino]cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid
CID 20602196
2-chloro-5-[2-(cyclohexylamino)-2-oxoethoxy]benzoic acid
CID 106500687
2-[[2-[4-[4-[4-(propylsulfonylamino)cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid
CID 20601942
2-[[2-[4-[4-(5-methoxycyclooctyl)oxyphenoxy]phenyl]acetyl]amino]benzoic acid
CID 20781005
2-[[2-[6-[4-[4-[(4-chlorophenyl)carbamoylamino]cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid
CID 20602245
N-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-2-(4-phenylphenoxy)acetamide
CID 165094374
2-(4-phenoxyphenoxy)-N-(1-propan-2-ylpiperidin-4-yl)acetamide
CID 51324308

Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-2-[[2-[4-[2,3-dimethyl-4-[4-[(2-phenoxyacetyl)amino]cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid?
The IUPAC name of 4,5-dichloro-2-[[2-[4-[2,3-dimethyl-4-[4-[(2-phenoxyacetyl)amino]cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid (CID 20602771) is 4,5-dichloro-2-[[2-[4-[2,3-dimethyl-4-[4-[(2-phenoxyacetyl)amino]cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid.
What is the SMILES notation for 4,5-dichloro-2-[[2-[4-[2,3-dimethyl-4-[4-[(2-phenoxyacetyl)amino]cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid?
The canonical SMILES for 4,5-dichloro-2-[[2-[4-[2,3-dimethyl-4-[4-[(2-phenoxyacetyl)amino]cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid is Cc1c(Oc2ccc(CC(=O)Nc3cc(Cl)c(Cl)cc3C(=O)O)cc2)ccc(OC2CCC(NC(=O)COc3ccccc3)CC2)c1C.
What is the InChIKey of 4,5-dichloro-2-[[2-[4-[2,3-dimethyl-4-[4-[(2-phenoxyacetyl)amino]cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid?
The InChIKey is KLRQUAAOYYVYMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36Cl2N2O7/c1-22-23(2)34(48-28-14-10-25(11-15-28)40-36(43)21-46-26-6-4-3-5-7-26)17-16-33(22)47-27-12-8-24(9-13-27)18-35(42)41-32-20-31(39)30(38)19-29(32)37(44)45/h3-9,12-13,16-17,19-20,25,28H,10-11,14-15,18,21H2,1-2H3,(H,40,43)(H,41,42)(H,44,45).
What are the key properties of 4,5-dichloro-2-[[2-[4-[2,3-dimethyl-4-[4-[(2-phenoxyacetyl)amino]cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid?
4,5-dichloro-2-[[2-[4-[2,3-dimethyl-4-[4-[(2-phenoxyacetyl)amino]cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid has a molecular weight of 691.61 g/mol, XLogP of 8.17, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-2-[[2-[4-[2,3-dimethyl-4-[4-[(2-phenoxyacetyl)amino]cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid is sourced from PubChem (CID 20602771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).