(E)-1,3-bis(2,3,4,5,6-pentamethylphenyl)prop-2-en-1-one

C25H32O — CID 59942137

IUPAC(E)-1,3-bis(2,3,4,5,6-pentamethylphenyl)prop-2-en-1-one
SMILESCc1c(C)c(C)c(/C=C/C(=O)c2c(C)c(C)c(C)c(C)c2C)c(C)c1C
InChIInChI=1S/C25H32O/c1-13-15(3)19(7)23(20(8)16(13)4)11-12-24(26)25-21(9)17(5)14(2)18(6)22(25)10/h11-12H,1-10H3/b12-11+
InChIKeyBJMXRFNMUCNKGL-VAWYXSNFSA-N
MW348.53 g/mol
LogP6.67
Rot. Bonds3

About (E)-1,3-bis(2,3,4,5,6-pentamethylphenyl)prop-2-en-1-one

(E)-1,3-bis(2,3,4,5,6-pentamethylphenyl)prop-2-en-1-one (PubChem CID 59942137) has the molecular formula C25H32O and a molecular weight of 348.53 g/mol. Its IUPAC name is (E)-1,3-bis(2,3,4,5,6-pentamethylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1,3-bis(2,3,4,5,6-pentamethylphenyl)prop-2-en-1-one
PubChem CID59942137
Molecular FormulaC25H32O
Molecular Weight348.53 g/mol
Exact Mass348.25
IUPAC Name(E)-1,3-bis(2,3,4,5,6-pentamethylphenyl)prop-2-en-1-one
SMILESCc1c(C)c(C)c(/C=C/C(=O)c2c(C)c(C)c(C)c(C)c2C)c(C)c1C
InChIInChI=1S/C25H32O/c1-13-15(3)19(7)23(20(8)16(13)4)11-12-24(26)25-21(9)17(5)14(2)18(6)22(25)10/h11-12H,1-10H3/b12-11+
InChIKeyBJMXRFNMUCNKGL-VAWYXSNFSA-N
XLogP6.67
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.53
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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)-1,3-bis(2,3,4,5,6-pentamethylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1,3-bis(2,3,4,5,6-pentamethylphenyl)prop-2-en-1-one (CID 59942137) is (E)-1,3-bis(2,3,4,5,6-pentamethylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1,3-bis(2,3,4,5,6-pentamethylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1,3-bis(2,3,4,5,6-pentamethylphenyl)prop-2-en-1-one is Cc1c(C)c(C)c(/C=C/C(=O)c2c(C)c(C)c(C)c(C)c2C)c(C)c1C.
What is the InChIKey of (E)-1,3-bis(2,3,4,5,6-pentamethylphenyl)prop-2-en-1-one?
The InChIKey is BJMXRFNMUCNKGL-VAWYXSNFSA-N. The full InChI is InChI=1S/C25H32O/c1-13-15(3)19(7)23(20(8)16(13)4)11-12-24(26)25-21(9)17(5)14(2)18(6)22(25)10/h11-12H,1-10H3/b12-11+.
What are the key properties of (E)-1,3-bis(2,3,4,5,6-pentamethylphenyl)prop-2-en-1-one?
(E)-1,3-bis(2,3,4,5,6-pentamethylphenyl)prop-2-en-1-one has a molecular weight of 348.53 g/mol, XLogP of 6.67, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1,3-bis(2,3,4,5,6-pentamethylphenyl)prop-2-en-1-one is sourced from PubChem (CID 59942137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).