[4-[3-amino-1-[4-ethenyl-3-[(Z)-prop-1-enyl]anilino]-1-oxopropan-2-yl]phenyl] 2-(3,5-dimethylphenyl)acetate

C30H32N2O3 — CID 134312213

IUPAC[4-[3-amino-1-[4-ethenyl-3-[(Z)-prop-1-enyl]anilino]-1-oxopropan-2-yl]phenyl] 2-(3,5-dimethylphenyl)acetate
SMILESC=Cc1ccc(NC(=O)C(CN)c2ccc(OC(=O)Cc3cc(C)cc(C)c3)cc2)cc1/C=C\C
InChIInChI=1S/C30H32N2O3/c1-5-7-25-18-26(11-8-23(25)6-2)32-30(34)28(19-31)24-9-12-27(13-10-24)35-29(33)17-22-15-20(3)14-21(4)16-22/h5-16,18,28H,2,17,19,31H2,1,3-4H3,(H,32,34)/b7-5-
InChIKeyDQQFZBUMMHQYIR-ALCCZGGFSA-N
MW468.60 g/mol
LogP5.81
Rot. Bonds9

About [4-[3-amino-1-[4-ethenyl-3-[(Z)-prop-1-enyl]anilino]-1-oxopropan-2-yl]phenyl] 2-(3,5-dimethylphenyl)acetate

[4-[3-amino-1-[4-ethenyl-3-[(Z)-prop-1-enyl]anilino]-1-oxopropan-2-yl]phenyl] 2-(3,5-dimethylphenyl)acetate (PubChem CID 134312213) has the molecular formula C30H32N2O3 and a molecular weight of 468.60 g/mol. Its IUPAC name is [4-[3-amino-1-[4-ethenyl-3-[(Z)-prop-1-enyl]anilino]-1-oxopropan-2-yl]phenyl] 2-(3,5-dimethylphenyl)acetate.

Molecular Properties

Compound Name[4-[3-amino-1-[4-ethenyl-3-[(Z)-prop-1-enyl]anilino]-1-oxopropan-2-yl]phenyl] 2-(3,5-dimethylphenyl)acetate
PubChem CID134312213
Molecular FormulaC30H32N2O3
Molecular Weight468.60 g/mol
Exact Mass468.24
IUPAC Name[4-[3-amino-1-[4-ethenyl-3-[(Z)-prop-1-enyl]anilino]-1-oxopropan-2-yl]phenyl] 2-(3,5-dimethylphenyl)acetate
SMILESC=Cc1ccc(NC(=O)C(CN)c2ccc(OC(=O)Cc3cc(C)cc(C)c3)cc2)cc1/C=C\C
InChIInChI=1S/C30H32N2O3/c1-5-7-25-18-26(11-8-23(25)6-2)32-30(34)28(19-31)24-9-12-27(13-10-24)35-29(33)17-22-15-20(3)14-21(4)16-22/h5-16,18,28H,2,17,19,31H2,1,3-4H3,(H,32,34)/b7-5-
InChIKeyDQQFZBUMMHQYIR-ALCCZGGFSA-N
XLogP5.81
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.60
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[3-amino-1-[4-ethenyl-3-[(Z)-prop-1-enyl]anilino]-1-oxopropan-2-yl]phenyl] 2-cyclohexylacetate
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Frequently Asked Questions

What is the IUPAC name of [4-[3-amino-1-[4-ethenyl-3-[(Z)-prop-1-enyl]anilino]-1-oxopropan-2-yl]phenyl] 2-(3,5-dimethylphenyl)acetate?
The IUPAC name of [4-[3-amino-1-[4-ethenyl-3-[(Z)-prop-1-enyl]anilino]-1-oxopropan-2-yl]phenyl] 2-(3,5-dimethylphenyl)acetate (CID 134312213) is [4-[3-amino-1-[4-ethenyl-3-[(Z)-prop-1-enyl]anilino]-1-oxopropan-2-yl]phenyl] 2-(3,5-dimethylphenyl)acetate.
What is the SMILES notation for [4-[3-amino-1-[4-ethenyl-3-[(Z)-prop-1-enyl]anilino]-1-oxopropan-2-yl]phenyl] 2-(3,5-dimethylphenyl)acetate?
The canonical SMILES for [4-[3-amino-1-[4-ethenyl-3-[(Z)-prop-1-enyl]anilino]-1-oxopropan-2-yl]phenyl] 2-(3,5-dimethylphenyl)acetate is C=Cc1ccc(NC(=O)C(CN)c2ccc(OC(=O)Cc3cc(C)cc(C)c3)cc2)cc1/C=C\C.
What is the InChIKey of [4-[3-amino-1-[4-ethenyl-3-[(Z)-prop-1-enyl]anilino]-1-oxopropan-2-yl]phenyl] 2-(3,5-dimethylphenyl)acetate?
The InChIKey is DQQFZBUMMHQYIR-ALCCZGGFSA-N. The full InChI is InChI=1S/C30H32N2O3/c1-5-7-25-18-26(11-8-23(25)6-2)32-30(34)28(19-31)24-9-12-27(13-10-24)35-29(33)17-22-15-20(3)14-21(4)16-22/h5-16,18,28H,2,17,19,31H2,1,3-4H3,(H,32,34)/b7-5-.
What are the key properties of [4-[3-amino-1-[4-ethenyl-3-[(Z)-prop-1-enyl]anilino]-1-oxopropan-2-yl]phenyl] 2-(3,5-dimethylphenyl)acetate?
[4-[3-amino-1-[4-ethenyl-3-[(Z)-prop-1-enyl]anilino]-1-oxopropan-2-yl]phenyl] 2-(3,5-dimethylphenyl)acetate has a molecular weight of 468.60 g/mol, XLogP of 5.81, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-amino-1-[4-ethenyl-3-[(Z)-prop-1-enyl]anilino]-1-oxopropan-2-yl]phenyl] 2-(3,5-dimethylphenyl)acetate is sourced from PubChem (CID 134312213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).