2-[[4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]cyclohexylidene]amino]oxyacetic acid

C40H35N3O5 — CID 10746664

IUPAC2-[[4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]cyclohexylidene]amino]oxyacetic acid
SMILESO=C(O)CON=C1CCC(c2ccc(OCc3ccc4ccccc4n3)cc2)(c2ccc(OCc3ccc4ccccc4n3)cc2)CC1
InChIInChI=1S/C40H35N3O5/c44-39(45)27-48-43-32-21-23-40(24-22-32,30-11-17-35(18-12-30)46-25-33-15-9-28-5-1-3-7-37(28)41-33)31-13-19-36(20-14-31)47-26-34-16-10-29-6-2-4-8-38(29)42-34/h1-20H,21-27H2,(H,44,45)
InChIKeyFQCYGUQVZKDJPN-UHFFFAOYSA-N
MW637.74 g/mol
LogP8.26
Rot. Bonds11

About 2-[[4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]cyclohexylidene]amino]oxyacetic acid

2-[[4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]cyclohexylidene]amino]oxyacetic acid (PubChem CID 10746664) has the molecular formula C40H35N3O5 and a molecular weight of 637.74 g/mol. Its IUPAC name is 2-[[4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]cyclohexylidene]amino]oxyacetic acid.

Molecular Properties

Compound Name2-[[4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]cyclohexylidene]amino]oxyacetic acid
PubChem CID10746664
Molecular FormulaC40H35N3O5
Molecular Weight637.74 g/mol
Exact Mass637.26
IUPAC Name2-[[4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]cyclohexylidene]amino]oxyacetic acid
SMILESO=C(O)CON=C1CCC(c2ccc(OCc3ccc4ccccc4n3)cc2)(c2ccc(OCc3ccc4ccccc4n3)cc2)CC1
InChIInChI=1S/C40H35N3O5/c44-39(45)27-48-43-32-21-23-40(24-22-32,30-11-17-35(18-12-30)46-25-33-15-9-28-5-1-3-7-37(28)41-33)31-13-19-36(20-14-31)47-26-34-16-10-29-6-2-4-8-38(29)42-34/h1-20H,21-27H2,(H,44,45)
InChIKeyFQCYGUQVZKDJPN-UHFFFAOYSA-N
XLogP8.26
TPSA103.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.74
LogP ≤ 58.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]cyclohexylidene]amino]oxyacetic acid?
The IUPAC name of 2-[[4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]cyclohexylidene]amino]oxyacetic acid (CID 10746664) is 2-[[4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]cyclohexylidene]amino]oxyacetic acid.
What is the SMILES notation for 2-[[4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]cyclohexylidene]amino]oxyacetic acid?
The canonical SMILES for 2-[[4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]cyclohexylidene]amino]oxyacetic acid is O=C(O)CON=C1CCC(c2ccc(OCc3ccc4ccccc4n3)cc2)(c2ccc(OCc3ccc4ccccc4n3)cc2)CC1.
What is the InChIKey of 2-[[4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]cyclohexylidene]amino]oxyacetic acid?
The InChIKey is FQCYGUQVZKDJPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H35N3O5/c44-39(45)27-48-43-32-21-23-40(24-22-32,30-11-17-35(18-12-30)46-25-33-15-9-28-5-1-3-7-37(28)41-33)31-13-19-36(20-14-31)47-26-34-16-10-29-6-2-4-8-38(29)42-34/h1-20H,21-27H2,(H,44,45).
What are the key properties of 2-[[4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]cyclohexylidene]amino]oxyacetic acid?
2-[[4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]cyclohexylidene]amino]oxyacetic acid has a molecular weight of 637.74 g/mol, XLogP of 8.26, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]cyclohexylidene]amino]oxyacetic acid is sourced from PubChem (CID 10746664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).