tert-butyl 3-[[4-[1-(3,4-dichlorophenyl)-5-(6-methoxynaphthalen-2-yl)pyrazol-4-yl]oxybenzoyl]amino]propanoate;dichloromethane;3-[[4-[1-(3,4-dichlorophenyl)-5-(6-methoxynaphthalen-2-yl)pyrazol-4-yl]oxybenzoyl]amino]propanoic acid

C65H56Cl6N6O10 — CID 157160412

IUPACtert-butyl 3-[[4-[1-(3,4-dichlorophenyl)-5-(6-methoxynaphthalen-2-yl)pyrazol-4-yl]oxybenzoyl]amino]propanoate;dichloromethane;3-[[4-[1-(3,4-dichlorophenyl)-5-(6-methoxynaphthalen-2-yl)pyrazol-4-yl]oxybenzoyl]amino]propanoic acid
SMILESCOc1ccc2cc(-c3c(Oc4ccc(C(=O)NCCC(=O)O)cc4)cnn3-c3ccc(Cl)c(Cl)c3)ccc2c1.COc1ccc2cc(-c3c(Oc4ccc(C(=O)NCCC(=O)OC(C)(C)C)cc4)cnn3-c3ccc(Cl)c(Cl)c3)ccc2c1.ClCCl
InChIInChI=1S/C34H31Cl2N3O5.C30H23Cl2N3O5.CH2Cl2/c1-34(2,3)44-31(40)15-16-37-33(41)21-7-11-26(12-8-21)43-30-20-38-39(25-10-14-28(35)29(36)19-25)32(30)24-6-5-23-18-27(42-4)13-9-22(23)17-24;1-39-24-10-6-19-14-21(3-2-20(19)15-24)29-27(17-34-35(29)22-7-11-25(31)26(32)16-22)40-23-8-4-18(5-9-23)30(38)33-13-12-28(36)37;2-1-3/h5-14,17-20H,15-16H2,1-4H3,(H,37,41);2-11,14-17H,12-13H2,1H3,(H,33,38)(H,36,37);1H2
InChIKeyAMHPOBYHLZTPMY-UHFFFAOYSA-N
MW1293.91 g/mol
LogP16.69
Rot. Bonds18

About tert-butyl 3-[[4-[1-(3,4-dichlorophenyl)-5-(6-methoxynaphthalen-2-yl)pyrazol-4-yl]oxybenzoyl]amino]propanoate;dichloromethane;3-[[4-[1-(3,4-dichlorophenyl)-5-(6-methoxynaphthalen-2-yl)pyrazol-4-yl]oxybenzoyl]amino]propanoic acid

tert-butyl 3-[[4-[1-(3,4-dichlorophenyl)-5-(6-methoxynaphthalen-2-yl)pyrazol-4-yl]oxybenzoyl]amino]propanoate;dichloromethane;3-[[4-[1-(3,4-dichlorophenyl)-5-(6-methoxynaphthalen-2-yl)pyrazol-4-yl]oxybenzoyl]amino]propanoic acid (PubChem CID 157160412) has the molecular formula C65H56Cl6N6O10 and a molecular weight of 1293.91 g/mol. Its IUPAC name is tert-butyl 3-[[4-[1-(3,4-dichlorophenyl)-5-(6-methoxynaphthalen-2-yl)pyrazol-4-yl]oxybenzoyl]amino]propanoate;dichloromethane;3-[[4-[1-(3,4-dichlorophenyl)-5-(6-methoxynaphthalen-2-yl)pyrazol-4-yl]oxybenzoyl]amino]propanoic acid.

Molecular Properties

Compound Nametert-butyl 3-[[4-[1-(3,4-dichlorophenyl)-5-(6-methoxynaphthalen-2-yl)pyrazol-4-yl]oxybenzoyl]amino]propanoate;dichloromethane;3-[[4-[1-(3,4-dichlorophenyl)-5-(6-methoxynaphthalen-2-yl)pyrazol-4-yl]oxybenzoyl]amino]propanoic acid
PubChem CID157160412
Molecular FormulaC65H56Cl6N6O10
Molecular Weight1293.91 g/mol
Exact Mass1290.22
IUPAC Nametert-butyl 3-[[4-[1-(3,4-dichlorophenyl)-5-(6-methoxynaphthalen-2-yl)pyrazol-4-yl]oxybenzoyl]amino]propanoate;dichloromethane;3-[[4-[1-(3,4-dichlorophenyl)-5-(6-methoxynaphthalen-2-yl)pyrazol-4-yl]oxybenzoyl]amino]propanoic acid
SMILESCOc1ccc2cc(-c3c(Oc4ccc(C(=O)NCCC(=O)O)cc4)cnn3-c3ccc(Cl)c(Cl)c3)ccc2c1.COc1ccc2cc(-c3c(Oc4ccc(C(=O)NCCC(=O)OC(C)(C)C)cc4)cnn3-c3ccc(Cl)c(Cl)c3)ccc2c1.ClCCl
InChIInChI=1S/C34H31Cl2N3O5.C30H23Cl2N3O5.CH2Cl2/c1-34(2,3)44-31(40)15-16-37-33(41)21-7-11-26(12-8-21)43-30-20-38-39(25-10-14-28(35)29(36)19-25)32(30)24-6-5-23-18-27(42-4)13-9-22(23)17-24;1-39-24-10-6-19-14-21(3-2-20(19)15-24)29-27(17-34-35(29)22-7-11-25(31)26(32)16-22)40-23-8-4-18(5-9-23)30(38)33-13-12-28(36)37;2-1-3/h5-14,17-20H,15-16H2,1-4H3,(H,37,41);2-11,14-17H,12-13H2,1H3,(H,33,38)(H,36,37);1H2
InChIKeyAMHPOBYHLZTPMY-UHFFFAOYSA-N
XLogP16.69
TPSA194.36 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001293.91
LogP ≤ 516.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze tert-butyl 3-[[4-[1-(3,4-dichlorophenyl)-5-(6-methoxynaphthalen-2-yl)pyrazol-4-yl]oxybenzoyl]amino]propanoate;dichloromethane;3-[[4-[1-(3,4-dichlorophenyl)-5-(6-methoxynaphthalen-2-yl)pyrazol-4-yl]oxybenzoyl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-[1-(3,4-dichlorophenyl)-5-(6-methoxynaphthalen-2-yl)pyrazol-4-yl]oxybenzoyl]amino]propanoate;dichloromethane;3-[[4-[1-(3,4-dichlorophenyl)-5-(6-methoxynaphthalen-2-yl)pyrazol-4-yl]oxybenzoyl]amino]propanoic acid?
The IUPAC name of tert-butyl 3-[[4-[1-(3,4-dichlorophenyl)-5-(6-methoxynaphthalen-2-yl)pyrazol-4-yl]oxybenzoyl]amino]propanoate;dichloromethane;3-[[4-[1-(3,4-dichlorophenyl)-5-(6-methoxynaphthalen-2-yl)pyrazol-4-yl]oxybenzoyl]amino]propanoic acid (CID 157160412) is tert-butyl 3-[[4-[1-(3,4-dichlorophenyl)-5-(6-methoxynaphthalen-2-yl)pyrazol-4-yl]oxybenzoyl]amino]propanoate;dichloromethane;3-[[4-[1-(3,4-dichlorophenyl)-5-(6-methoxynaphthalen-2-yl)pyrazol-4-yl]oxybenzoyl]amino]propanoic acid.
What is the SMILES notation for tert-butyl 3-[[4-[1-(3,4-dichlorophenyl)-5-(6-methoxynaphthalen-2-yl)pyrazol-4-yl]oxybenzoyl]amino]propanoate;dichloromethane;3-[[4-[1-(3,4-dichlorophenyl)-5-(6-methoxynaphthalen-2-yl)pyrazol-4-yl]oxybenzoyl]amino]propanoic acid?
The canonical SMILES for tert-butyl 3-[[4-[1-(3,4-dichlorophenyl)-5-(6-methoxynaphthalen-2-yl)pyrazol-4-yl]oxybenzoyl]amino]propanoate;dichloromethane;3-[[4-[1-(3,4-dichlorophenyl)-5-(6-methoxynaphthalen-2-yl)pyrazol-4-yl]oxybenzoyl]amino]propanoic acid is COc1ccc2cc(-c3c(Oc4ccc(C(=O)NCCC(=O)O)cc4)cnn3-c3ccc(Cl)c(Cl)c3)ccc2c1.COc1ccc2cc(-c3c(Oc4ccc(C(=O)NCCC(=O)OC(C)(C)C)cc4)cnn3-c3ccc(Cl)c(Cl)c3)ccc2c1.ClCCl.
What is the InChIKey of tert-butyl 3-[[4-[1-(3,4-dichlorophenyl)-5-(6-methoxynaphthalen-2-yl)pyrazol-4-yl]oxybenzoyl]amino]propanoate;dichloromethane;3-[[4-[1-(3,4-dichlorophenyl)-5-(6-methoxynaphthalen-2-yl)pyrazol-4-yl]oxybenzoyl]amino]propanoic acid?
The InChIKey is AMHPOBYHLZTPMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31Cl2N3O5.C30H23Cl2N3O5.CH2Cl2/c1-34(2,3)44-31(40)15-16-37-33(41)21-7-11-26(12-8-21)43-30-20-38-39(25-10-14-28(35)29(36)19-25)32(30)24-6-5-23-18-27(42-4)13-9-22(23)17-24;1-39-24-10-6-19-14-21(3-2-20(19)15-24)29-27(17-34-35(29)22-7-11-25(31)26(32)16-22)40-23-8-4-18(5-9-23)30(38)33-13-12-28(36)37;2-1-3/h5-14,17-20H,15-16H2,1-4H3,(H,37,41);2-11,14-17H,12-13H2,1H3,(H,33,38)(H,36,37);1H2.
What are the key properties of tert-butyl 3-[[4-[1-(3,4-dichlorophenyl)-5-(6-methoxynaphthalen-2-yl)pyrazol-4-yl]oxybenzoyl]amino]propanoate;dichloromethane;3-[[4-[1-(3,4-dichlorophenyl)-5-(6-methoxynaphthalen-2-yl)pyrazol-4-yl]oxybenzoyl]amino]propanoic acid?
tert-butyl 3-[[4-[1-(3,4-dichlorophenyl)-5-(6-methoxynaphthalen-2-yl)pyrazol-4-yl]oxybenzoyl]amino]propanoate;dichloromethane;3-[[4-[1-(3,4-dichlorophenyl)-5-(6-methoxynaphthalen-2-yl)pyrazol-4-yl]oxybenzoyl]amino]propanoic acid has a molecular weight of 1293.91 g/mol, XLogP of 16.69, 18 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[4-[1-(3,4-dichlorophenyl)-5-(6-methoxynaphthalen-2-yl)pyrazol-4-yl]oxybenzoyl]amino]propanoate;dichloromethane;3-[[4-[1-(3,4-dichlorophenyl)-5-(6-methoxynaphthalen-2-yl)pyrazol-4-yl]oxybenzoyl]amino]propanoic acid is sourced from PubChem (CID 157160412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).