methyl 4-[[3-(1-adamantyl)-4-methoxyphenyl]methylideneamino]benzoate

C26H29NO3 — CID 67591566

IUPACmethyl 4-[[3-(1-adamantyl)-4-methoxyphenyl]methylideneamino]benzoate
SMILESCOC(=O)c1ccc(/N=C/c2ccc(OC)c(C34CC5CC(CC(C5)C3)C4)c2)cc1
InChIInChI=1S/C26H29NO3/c1-29-24-8-3-17(16-27-22-6-4-21(5-7-22)25(28)30-2)12-23(24)26-13-18-9-19(14-26)11-20(10-18)15-26/h3-8,12,16,18-20H,9-11,13-15H2,1-2H3/b27-16+
InChIKeyIAJBZYYTQHLEQS-JVWAILMASA-N
MW403.52 g/mol
LogP5.70
Rot. Bonds5

About methyl 4-[[3-(1-adamantyl)-4-methoxyphenyl]methylideneamino]benzoate

methyl 4-[[3-(1-adamantyl)-4-methoxyphenyl]methylideneamino]benzoate (PubChem CID 67591566) has the molecular formula C26H29NO3 and a molecular weight of 403.52 g/mol. Its IUPAC name is methyl 4-[[3-(1-adamantyl)-4-methoxyphenyl]methylideneamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-(1-adamantyl)-4-methoxyphenyl]methylideneamino]benzoate
PubChem CID67591566
Molecular FormulaC26H29NO3
Molecular Weight403.52 g/mol
Exact Mass403.21
IUPAC Namemethyl 4-[[3-(1-adamantyl)-4-methoxyphenyl]methylideneamino]benzoate
SMILESCOC(=O)c1ccc(/N=C/c2ccc(OC)c(C34CC5CC(CC(C5)C3)C4)c2)cc1
InChIInChI=1S/C26H29NO3/c1-29-24-8-3-17(16-27-22-6-4-21(5-7-22)25(28)30-2)12-23(24)26-13-18-9-19(14-26)11-20(10-18)15-26/h3-8,12,16,18-20H,9-11,13-15H2,1-2H3/b27-16+
InChIKeyIAJBZYYTQHLEQS-JVWAILMASA-N
XLogP5.70
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.52
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-[[3-(1-adamantyl)-4-methoxyphenyl]methylideneamino]benzoate with MolForge

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Related Compounds

methyl 4-[(3-acetyloxy-4-methoxyphenyl)methylideneamino]benzoate
CID 625171
methyl 4-[(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)methylideneamino]benzoate
CID 67760690
ethyl 4-[(Z)-2-[3-(1-adamantyl)-4-methoxyphenyl]prop-1-enyl]benzoate
CID 10502769
ethyl 4-[(E)-2-[3-(1-adamantyl)-4-methoxyphenyl]prop-1-enyl]benzoate
CID 10741296
1-(5-isocyanato-2-methoxyphenyl)adamantane
CID 169355819
benzoyl 5-(1-adamantyl)-2,4-dimethoxybenzoate
CID 175069112
(4-carbamoylphenyl) 3-(1-adamantyl)-4-methoxybenzoate
CID 19805174
methyl 4-[2-[3-(1-adamantyl)-4-phenylmethoxyphenyl]ethynyl]benzoate
CID 19063027
lithium 6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalene-2-carboxylate
CID 23672375
methyl 4-[2-[3-(1-adamantyl)-4-(cyclopropylmethoxy)phenyl]ethynyl]benzoate
CID 19063023
methyl 4-[[4-[2-[4-[(4-methoxycarbonylphenyl)methylideneamino]phenyl]ethyl]phenyl]iminomethyl]benzoate
CID 2642368
methyl 4-[(4-hydroxy-3-nitrophenyl)methylideneamino]benzoate
CID 137171985

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-(1-adamantyl)-4-methoxyphenyl]methylideneamino]benzoate?
The IUPAC name of methyl 4-[[3-(1-adamantyl)-4-methoxyphenyl]methylideneamino]benzoate (CID 67591566) is methyl 4-[[3-(1-adamantyl)-4-methoxyphenyl]methylideneamino]benzoate.
What is the SMILES notation for methyl 4-[[3-(1-adamantyl)-4-methoxyphenyl]methylideneamino]benzoate?
The canonical SMILES for methyl 4-[[3-(1-adamantyl)-4-methoxyphenyl]methylideneamino]benzoate is COC(=O)c1ccc(/N=C/c2ccc(OC)c(C34CC5CC(CC(C5)C3)C4)c2)cc1.
What is the InChIKey of methyl 4-[[3-(1-adamantyl)-4-methoxyphenyl]methylideneamino]benzoate?
The InChIKey is IAJBZYYTQHLEQS-JVWAILMASA-N. The full InChI is InChI=1S/C26H29NO3/c1-29-24-8-3-17(16-27-22-6-4-21(5-7-22)25(28)30-2)12-23(24)26-13-18-9-19(14-26)11-20(10-18)15-26/h3-8,12,16,18-20H,9-11,13-15H2,1-2H3/b27-16+.
What are the key properties of methyl 4-[[3-(1-adamantyl)-4-methoxyphenyl]methylideneamino]benzoate?
methyl 4-[[3-(1-adamantyl)-4-methoxyphenyl]methylideneamino]benzoate has a molecular weight of 403.52 g/mol, XLogP of 5.70, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-(1-adamantyl)-4-methoxyphenyl]methylideneamino]benzoate is sourced from PubChem (CID 67591566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).