(E)-3-[2,6-di(propan-2-yl)anilino]-1-(2-phenylphenyl)prop-2-en-1-one

C27H29NO — CID 177459724

IUPAC(E)-3-[2,6-di(propan-2-yl)anilino]-1-(2-phenylphenyl)prop-2-en-1-one
SMILESCC(C)c1cccc(C(C)C)c1N/C=C/C(=O)c1ccccc1-c1ccccc1
InChIInChI=1S/C27H29NO/c1-19(2)22-15-10-16-23(20(3)4)27(22)28-18-17-26(29)25-14-9-8-13-24(25)21-11-6-5-7-12-21/h5-20,28H,1-4H3/b18-17+
InChIKeyZDZLCRHKUZLVBH-ISLYRVAYSA-N
MW383.54 g/mol
LogP7.41
Rot. Bonds7

About (E)-3-[2,6-di(propan-2-yl)anilino]-1-(2-phenylphenyl)prop-2-en-1-one

(E)-3-[2,6-di(propan-2-yl)anilino]-1-(2-phenylphenyl)prop-2-en-1-one (PubChem CID 177459724) has the molecular formula C27H29NO and a molecular weight of 383.54 g/mol. Its IUPAC name is (E)-3-[2,6-di(propan-2-yl)anilino]-1-(2-phenylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[2,6-di(propan-2-yl)anilino]-1-(2-phenylphenyl)prop-2-en-1-one
PubChem CID177459724
Molecular FormulaC27H29NO
Molecular Weight383.54 g/mol
Exact Mass383.22
IUPAC Name(E)-3-[2,6-di(propan-2-yl)anilino]-1-(2-phenylphenyl)prop-2-en-1-one
SMILESCC(C)c1cccc(C(C)C)c1N/C=C/C(=O)c1ccccc1-c1ccccc1
InChIInChI=1S/C27H29NO/c1-19(2)22-15-10-16-23(20(3)4)27(22)28-18-17-26(29)25-14-9-8-13-24(25)21-11-6-5-7-12-21/h5-20,28H,1-4H3/b18-17+
InChIKeyZDZLCRHKUZLVBH-ISLYRVAYSA-N
XLogP7.41
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.54
LogP ≤ 57.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[2,6-di(propan-2-yl)anilino]-1-(2-phenylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-[2,6-di(propan-2-yl)anilino]-1-(2-phenylphenyl)prop-2-en-1-one (CID 177459724) is (E)-3-[2,6-di(propan-2-yl)anilino]-1-(2-phenylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[2,6-di(propan-2-yl)anilino]-1-(2-phenylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[2,6-di(propan-2-yl)anilino]-1-(2-phenylphenyl)prop-2-en-1-one is CC(C)c1cccc(C(C)C)c1N/C=C/C(=O)c1ccccc1-c1ccccc1.
What is the InChIKey of (E)-3-[2,6-di(propan-2-yl)anilino]-1-(2-phenylphenyl)prop-2-en-1-one?
The InChIKey is ZDZLCRHKUZLVBH-ISLYRVAYSA-N. The full InChI is InChI=1S/C27H29NO/c1-19(2)22-15-10-16-23(20(3)4)27(22)28-18-17-26(29)25-14-9-8-13-24(25)21-11-6-5-7-12-21/h5-20,28H,1-4H3/b18-17+.
What are the key properties of (E)-3-[2,6-di(propan-2-yl)anilino]-1-(2-phenylphenyl)prop-2-en-1-one?
(E)-3-[2,6-di(propan-2-yl)anilino]-1-(2-phenylphenyl)prop-2-en-1-one has a molecular weight of 383.54 g/mol, XLogP of 7.41, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2,6-di(propan-2-yl)anilino]-1-(2-phenylphenyl)prop-2-en-1-one is sourced from PubChem (CID 177459724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).