1-N-[4-(6,7-dimethoxynaphthalen-1-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

C29H25FN2O5 — CID 164612138

IUPAC1-N-[4-(6,7-dimethoxynaphthalen-1-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
SMILESCOc1cc2cccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1OC
InChIInChI=1S/C29H25FN2O5/c1-35-25-16-18-4-3-5-24(23(18)17-26(25)36-2)37-22-12-10-21(11-13-22)32-28(34)29(14-15-29)27(33)31-20-8-6-19(30)7-9-20/h3-13,16-17H,14-15H2,1-2H3,(H,31,33)(H,32,34)
InChIKeyXCEJHIKXGVYVHL-UHFFFAOYSA-N
MW500.53 g/mol
LogP6.15
Rot. Bonds8

About 1-N-[4-(6,7-dimethoxynaphthalen-1-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

1-N-[4-(6,7-dimethoxynaphthalen-1-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 164612138) has the molecular formula C29H25FN2O5 and a molecular weight of 500.53 g/mol. Its IUPAC name is 1-N-[4-(6,7-dimethoxynaphthalen-1-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N-[4-(6,7-dimethoxynaphthalen-1-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
PubChem CID164612138
Molecular FormulaC29H25FN2O5
Molecular Weight500.53 g/mol
Exact Mass500.17
IUPAC Name1-N-[4-(6,7-dimethoxynaphthalen-1-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
SMILESCOc1cc2cccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1OC
InChIInChI=1S/C29H25FN2O5/c1-35-25-16-18-4-3-5-24(23(18)17-26(25)36-2)37-22-12-10-21(11-13-22)32-28(34)29(14-15-29)27(33)31-20-8-6-19(30)7-9-20/h3-13,16-17H,14-15H2,1-2H3,(H,31,33)(H,32,34)
InChIKeyXCEJHIKXGVYVHL-UHFFFAOYSA-N
XLogP6.15
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.53
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_OC_no_alk_B(4)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N-[4-(6,7-dimethoxynaphthalen-1-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
The IUPAC name of 1-N-[4-(6,7-dimethoxynaphthalen-1-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (CID 164612138) is 1-N-[4-(6,7-dimethoxynaphthalen-1-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.
What is the SMILES notation for 1-N-[4-(6,7-dimethoxynaphthalen-1-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
The canonical SMILES for 1-N-[4-(6,7-dimethoxynaphthalen-1-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is COc1cc2cccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1OC.
What is the InChIKey of 1-N-[4-(6,7-dimethoxynaphthalen-1-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
The InChIKey is XCEJHIKXGVYVHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN2O5/c1-35-25-16-18-4-3-5-24(23(18)17-26(25)36-2)37-22-12-10-21(11-13-22)32-28(34)29(14-15-29)27(33)31-20-8-6-19(30)7-9-20/h3-13,16-17H,14-15H2,1-2H3,(H,31,33)(H,32,34).
What are the key properties of 1-N-[4-(6,7-dimethoxynaphthalen-1-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
1-N-[4-(6,7-dimethoxynaphthalen-1-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 500.53 g/mol, XLogP of 6.15, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[4-(6,7-dimethoxynaphthalen-1-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 164612138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).