phenyl 1-(4-chlorophenyl)-4-[phenylmethoxy-(phenylmethoxyamino)methylidene]cyclohexane-1-carboxylate

C34H32ClNO4 — CID 90708374

IUPACphenyl 1-(4-chlorophenyl)-4-[phenylmethoxy-(phenylmethoxyamino)methylidene]cyclohexane-1-carboxylate
SMILESO=C(Oc1ccccc1)C1(c2ccc(Cl)cc2)CCC(=C(NOCc2ccccc2)OCc2ccccc2)CC1
InChIInChI=1S/C34H32ClNO4/c35-30-18-16-29(17-19-30)34(33(37)40-31-14-8-3-9-15-31)22-20-28(21-23-34)32(38-24-26-10-4-1-5-11-26)36-39-25-27-12-6-2-7-13-27/h1-19,36H,20-25H2/b32-28-
InChIKeyZGZXYSXVJQBEGG-BLCKFSMSSA-N
MW554.09 g/mol
LogP7.91
Rot. Bonds10

About phenyl 1-(4-chlorophenyl)-4-[phenylmethoxy-(phenylmethoxyamino)methylidene]cyclohexane-1-carboxylate

phenyl 1-(4-chlorophenyl)-4-[phenylmethoxy-(phenylmethoxyamino)methylidene]cyclohexane-1-carboxylate (PubChem CID 90708374) has the molecular formula C34H32ClNO4 and a molecular weight of 554.09 g/mol. Its IUPAC name is phenyl 1-(4-chlorophenyl)-4-[phenylmethoxy-(phenylmethoxyamino)methylidene]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namephenyl 1-(4-chlorophenyl)-4-[phenylmethoxy-(phenylmethoxyamino)methylidene]cyclohexane-1-carboxylate
PubChem CID90708374
Molecular FormulaC34H32ClNO4
Molecular Weight554.09 g/mol
Exact Mass553.20
IUPAC Namephenyl 1-(4-chlorophenyl)-4-[phenylmethoxy-(phenylmethoxyamino)methylidene]cyclohexane-1-carboxylate
SMILESO=C(Oc1ccccc1)C1(c2ccc(Cl)cc2)CCC(=C(NOCc2ccccc2)OCc2ccccc2)CC1
InChIInChI=1S/C34H32ClNO4/c35-30-18-16-29(17-19-30)34(33(37)40-31-14-8-3-9-15-31)22-20-28(21-23-34)32(38-24-26-10-4-1-5-11-26)36-39-25-27-12-6-2-7-13-27/h1-19,36H,20-25H2/b32-28-
InChIKeyZGZXYSXVJQBEGG-BLCKFSMSSA-N
XLogP7.91
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.09
LogP ≤ 57.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of phenyl 1-(4-chlorophenyl)-4-[phenylmethoxy-(phenylmethoxyamino)methylidene]cyclohexane-1-carboxylate?
The IUPAC name of phenyl 1-(4-chlorophenyl)-4-[phenylmethoxy-(phenylmethoxyamino)methylidene]cyclohexane-1-carboxylate (CID 90708374) is phenyl 1-(4-chlorophenyl)-4-[phenylmethoxy-(phenylmethoxyamino)methylidene]cyclohexane-1-carboxylate.
What is the SMILES notation for phenyl 1-(4-chlorophenyl)-4-[phenylmethoxy-(phenylmethoxyamino)methylidene]cyclohexane-1-carboxylate?
The canonical SMILES for phenyl 1-(4-chlorophenyl)-4-[phenylmethoxy-(phenylmethoxyamino)methylidene]cyclohexane-1-carboxylate is O=C(Oc1ccccc1)C1(c2ccc(Cl)cc2)CCC(=C(NOCc2ccccc2)OCc2ccccc2)CC1.
What is the InChIKey of phenyl 1-(4-chlorophenyl)-4-[phenylmethoxy-(phenylmethoxyamino)methylidene]cyclohexane-1-carboxylate?
The InChIKey is ZGZXYSXVJQBEGG-BLCKFSMSSA-N. The full InChI is InChI=1S/C34H32ClNO4/c35-30-18-16-29(17-19-30)34(33(37)40-31-14-8-3-9-15-31)22-20-28(21-23-34)32(38-24-26-10-4-1-5-11-26)36-39-25-27-12-6-2-7-13-27/h1-19,36H,20-25H2/b32-28-.
What are the key properties of phenyl 1-(4-chlorophenyl)-4-[phenylmethoxy-(phenylmethoxyamino)methylidene]cyclohexane-1-carboxylate?
phenyl 1-(4-chlorophenyl)-4-[phenylmethoxy-(phenylmethoxyamino)methylidene]cyclohexane-1-carboxylate has a molecular weight of 554.09 g/mol, XLogP of 7.91, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 1-(4-chlorophenyl)-4-[phenylmethoxy-(phenylmethoxyamino)methylidene]cyclohexane-1-carboxylate is sourced from PubChem (CID 90708374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).