2-methylbutyl 3-[4-[4-[(4-methylphenyl)methylideneamino]phenyl]phenyl]prop-2-enoate

C28H29NO2 — CID 58121589

IUPAC2-methylbutyl 3-[4-[4-[(4-methylphenyl)methylideneamino]phenyl]phenyl]prop-2-enoate
SMILESCCC(C)COC(=O)C=Cc1ccc(-c2ccc(/N=C/c3ccc(C)cc3)cc2)cc1
InChIInChI=1S/C28H29NO2/c1-4-21(2)20-31-28(30)18-11-23-9-12-25(13-10-23)26-14-16-27(17-15-26)29-19-24-7-5-22(3)6-8-24/h5-19,21H,4,20H2,1-3H3/b18-11?,29-19+
InChIKeyDLPRXQBRMTXYMM-UBODWFDMSA-N
MW411.55 g/mol
LogP7.02
Rot. Bonds8

About 2-methylbutyl 3-[4-[4-[(4-methylphenyl)methylideneamino]phenyl]phenyl]prop-2-enoate

2-methylbutyl 3-[4-[4-[(4-methylphenyl)methylideneamino]phenyl]phenyl]prop-2-enoate (PubChem CID 58121589) has the molecular formula C28H29NO2 and a molecular weight of 411.55 g/mol. Its IUPAC name is 2-methylbutyl 3-[4-[4-[(4-methylphenyl)methylideneamino]phenyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Name2-methylbutyl 3-[4-[4-[(4-methylphenyl)methylideneamino]phenyl]phenyl]prop-2-enoate
PubChem CID58121589
Molecular FormulaC28H29NO2
Molecular Weight411.55 g/mol
Exact Mass411.22
IUPAC Name2-methylbutyl 3-[4-[4-[(4-methylphenyl)methylideneamino]phenyl]phenyl]prop-2-enoate
SMILESCCC(C)COC(=O)C=Cc1ccc(-c2ccc(/N=C/c3ccc(C)cc3)cc2)cc1
InChIInChI=1S/C28H29NO2/c1-4-21(2)20-31-28(30)18-11-23-9-12-25(13-10-23)26-14-16-27(17-15-26)29-19-24-7-5-22(3)6-8-24/h5-19,21H,4,20H2,1-3H3/b18-11?,29-19+
InChIKeyDLPRXQBRMTXYMM-UBODWFDMSA-N
XLogP7.02
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.55
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylbutyl 3-[4-[4-[(4-methylphenyl)methylideneamino]phenyl]phenyl]prop-2-enoate?
The IUPAC name of 2-methylbutyl 3-[4-[4-[(4-methylphenyl)methylideneamino]phenyl]phenyl]prop-2-enoate (CID 58121589) is 2-methylbutyl 3-[4-[4-[(4-methylphenyl)methylideneamino]phenyl]phenyl]prop-2-enoate.
What is the SMILES notation for 2-methylbutyl 3-[4-[4-[(4-methylphenyl)methylideneamino]phenyl]phenyl]prop-2-enoate?
The canonical SMILES for 2-methylbutyl 3-[4-[4-[(4-methylphenyl)methylideneamino]phenyl]phenyl]prop-2-enoate is CCC(C)COC(=O)C=Cc1ccc(-c2ccc(/N=C/c3ccc(C)cc3)cc2)cc1.
What is the InChIKey of 2-methylbutyl 3-[4-[4-[(4-methylphenyl)methylideneamino]phenyl]phenyl]prop-2-enoate?
The InChIKey is DLPRXQBRMTXYMM-UBODWFDMSA-N. The full InChI is InChI=1S/C28H29NO2/c1-4-21(2)20-31-28(30)18-11-23-9-12-25(13-10-23)26-14-16-27(17-15-26)29-19-24-7-5-22(3)6-8-24/h5-19,21H,4,20H2,1-3H3/b18-11?,29-19+.
What are the key properties of 2-methylbutyl 3-[4-[4-[(4-methylphenyl)methylideneamino]phenyl]phenyl]prop-2-enoate?
2-methylbutyl 3-[4-[4-[(4-methylphenyl)methylideneamino]phenyl]phenyl]prop-2-enoate has a molecular weight of 411.55 g/mol, XLogP of 7.02, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutyl 3-[4-[4-[(4-methylphenyl)methylideneamino]phenyl]phenyl]prop-2-enoate is sourced from PubChem (CID 58121589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).