[4-[(4-methoxyphenyl)methylideneamino]phenyl] 2-[4-(2-methylpropyl)phenyl]propanoate

C27H29NO3 — CID 57396459

IUPAC[4-[(4-methoxyphenyl)methylideneamino]phenyl] 2-[4-(2-methylpropyl)phenyl]propanoate
SMILESCOc1ccc(/C=N/c2ccc(OC(=O)C(C)c3ccc(CC(C)C)cc3)cc2)cc1
InChIInChI=1S/C27H29NO3/c1-19(2)17-21-5-9-23(10-6-21)20(3)27(29)31-26-15-11-24(12-16-26)28-18-22-7-13-25(30-4)14-8-22/h5-16,18-20H,17H2,1-4H3/b28-18+
InChIKeyMJLCEVNIUHNOBG-MTDXEUNCSA-N
MW415.53 g/mol
LogP6.35
Rot. Bonds8

About [4-[(4-methoxyphenyl)methylideneamino]phenyl] 2-[4-(2-methylpropyl)phenyl]propanoate

[4-[(4-methoxyphenyl)methylideneamino]phenyl] 2-[4-(2-methylpropyl)phenyl]propanoate (PubChem CID 57396459) has the molecular formula C27H29NO3 and a molecular weight of 415.53 g/mol. Its IUPAC name is [4-[(4-methoxyphenyl)methylideneamino]phenyl] 2-[4-(2-methylpropyl)phenyl]propanoate.

Molecular Properties

Compound Name[4-[(4-methoxyphenyl)methylideneamino]phenyl] 2-[4-(2-methylpropyl)phenyl]propanoate
PubChem CID57396459
Molecular FormulaC27H29NO3
Molecular Weight415.53 g/mol
Exact Mass415.21
IUPAC Name[4-[(4-methoxyphenyl)methylideneamino]phenyl] 2-[4-(2-methylpropyl)phenyl]propanoate
SMILESCOc1ccc(/C=N/c2ccc(OC(=O)C(C)c3ccc(CC(C)C)cc3)cc2)cc1
InChIInChI=1S/C27H29NO3/c1-19(2)17-21-5-9-23(10-6-21)20(3)27(29)31-26-15-11-24(12-16-26)28-18-22-7-13-25(30-4)14-8-22/h5-16,18-20H,17H2,1-4H3/b28-18+
InChIKeyMJLCEVNIUHNOBG-MTDXEUNCSA-N
XLogP6.35
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.53
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(4-methoxyphenyl)methylideneamino]phenyl] 2-[4-(2-methylpropyl)phenyl]propanoate?
The IUPAC name of [4-[(4-methoxyphenyl)methylideneamino]phenyl] 2-[4-(2-methylpropyl)phenyl]propanoate (CID 57396459) is [4-[(4-methoxyphenyl)methylideneamino]phenyl] 2-[4-(2-methylpropyl)phenyl]propanoate.
What is the SMILES notation for [4-[(4-methoxyphenyl)methylideneamino]phenyl] 2-[4-(2-methylpropyl)phenyl]propanoate?
The canonical SMILES for [4-[(4-methoxyphenyl)methylideneamino]phenyl] 2-[4-(2-methylpropyl)phenyl]propanoate is COc1ccc(/C=N/c2ccc(OC(=O)C(C)c3ccc(CC(C)C)cc3)cc2)cc1.
What is the InChIKey of [4-[(4-methoxyphenyl)methylideneamino]phenyl] 2-[4-(2-methylpropyl)phenyl]propanoate?
The InChIKey is MJLCEVNIUHNOBG-MTDXEUNCSA-N. The full InChI is InChI=1S/C27H29NO3/c1-19(2)17-21-5-9-23(10-6-21)20(3)27(29)31-26-15-11-24(12-16-26)28-18-22-7-13-25(30-4)14-8-22/h5-16,18-20H,17H2,1-4H3/b28-18+.
What are the key properties of [4-[(4-methoxyphenyl)methylideneamino]phenyl] 2-[4-(2-methylpropyl)phenyl]propanoate?
[4-[(4-methoxyphenyl)methylideneamino]phenyl] 2-[4-(2-methylpropyl)phenyl]propanoate has a molecular weight of 415.53 g/mol, XLogP of 6.35, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-methoxyphenyl)methylideneamino]phenyl] 2-[4-(2-methylpropyl)phenyl]propanoate is sourced from PubChem (CID 57396459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).