[[4-[(4-methoxyphenyl)methyl]cyclohexylidene]amino] 4-tert-butylbenzoate

C25H31NO3 — CID 2802484

IUPAC[[4-[(4-methoxyphenyl)methyl]cyclohexylidene]amino] 4-tert-butylbenzoate
SMILESCOc1ccc(CC2CCC(=NOC(=O)c3ccc(C(C)(C)C)cc3)CC2)cc1
InChIInChI=1S/C25H31NO3/c1-25(2,3)21-11-9-20(10-12-21)24(27)29-26-22-13-5-18(6-14-22)17-19-7-15-23(28-4)16-8-19/h7-12,15-16,18H,5-6,13-14,17H2,1-4H3/b26-22-
InChIKeyWROIKDWIDSREQN-ROMGYVFFSA-N
MW393.53 g/mol
LogP5.94
Rot. Bonds5

About [[4-[(4-methoxyphenyl)methyl]cyclohexylidene]amino] 4-tert-butylbenzoate

[[4-[(4-methoxyphenyl)methyl]cyclohexylidene]amino] 4-tert-butylbenzoate (PubChem CID 2802484) has the molecular formula C25H31NO3 and a molecular weight of 393.53 g/mol. Its IUPAC name is [[4-[(4-methoxyphenyl)methyl]cyclohexylidene]amino] 4-tert-butylbenzoate.

Molecular Properties

Compound Name[[4-[(4-methoxyphenyl)methyl]cyclohexylidene]amino] 4-tert-butylbenzoate
PubChem CID2802484
Molecular FormulaC25H31NO3
Molecular Weight393.53 g/mol
Exact Mass393.23
IUPAC Name[[4-[(4-methoxyphenyl)methyl]cyclohexylidene]amino] 4-tert-butylbenzoate
SMILESCOc1ccc(CC2CCC(=NOC(=O)c3ccc(C(C)(C)C)cc3)CC2)cc1
InChIInChI=1S/C25H31NO3/c1-25(2,3)21-11-9-20(10-12-21)24(27)29-26-22-13-5-18(6-14-22)17-19-7-15-23(28-4)16-8-19/h7-12,15-16,18H,5-6,13-14,17H2,1-4H3/b26-22-
InChIKeyWROIKDWIDSREQN-ROMGYVFFSA-N
XLogP5.94
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.53
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', '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 [[4-[(4-methoxyphenyl)methyl]cyclohexylidene]amino] 4-tert-butylbenzoate?
The IUPAC name of [[4-[(4-methoxyphenyl)methyl]cyclohexylidene]amino] 4-tert-butylbenzoate (CID 2802484) is [[4-[(4-methoxyphenyl)methyl]cyclohexylidene]amino] 4-tert-butylbenzoate.
What is the SMILES notation for [[4-[(4-methoxyphenyl)methyl]cyclohexylidene]amino] 4-tert-butylbenzoate?
The canonical SMILES for [[4-[(4-methoxyphenyl)methyl]cyclohexylidene]amino] 4-tert-butylbenzoate is COc1ccc(CC2CCC(=NOC(=O)c3ccc(C(C)(C)C)cc3)CC2)cc1.
What is the InChIKey of [[4-[(4-methoxyphenyl)methyl]cyclohexylidene]amino] 4-tert-butylbenzoate?
The InChIKey is WROIKDWIDSREQN-ROMGYVFFSA-N. The full InChI is InChI=1S/C25H31NO3/c1-25(2,3)21-11-9-20(10-12-21)24(27)29-26-22-13-5-18(6-14-22)17-19-7-15-23(28-4)16-8-19/h7-12,15-16,18H,5-6,13-14,17H2,1-4H3/b26-22-.
What are the key properties of [[4-[(4-methoxyphenyl)methyl]cyclohexylidene]amino] 4-tert-butylbenzoate?
[[4-[(4-methoxyphenyl)methyl]cyclohexylidene]amino] 4-tert-butylbenzoate has a molecular weight of 393.53 g/mol, XLogP of 5.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[(4-methoxyphenyl)methyl]cyclohexylidene]amino] 4-tert-butylbenzoate is sourced from PubChem (CID 2802484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).