(E)-3-(4-tert-butylphenyl)-3-(2-chloro-4-pyridinyl)-1-(4-methylphenyl)prop-2-en-1-one

C25H24ClNO — CID 150043140

IUPAC(E)-3-(4-tert-butylphenyl)-3-(2-chloro-4-pyridinyl)-1-(4-methylphenyl)prop-2-en-1-one
SMILESCc1ccc(C(=O)/C=C(\c2ccc(C(C)(C)C)cc2)c2ccnc(Cl)c2)cc1
InChIInChI=1S/C25H24ClNO/c1-17-5-7-19(8-6-17)23(28)16-22(20-13-14-27-24(26)15-20)18-9-11-21(12-10-18)25(2,3)4/h5-16H,1-4H3/b22-16+
InChIKeyDJSDTJHTBXDOIX-CJLVFECKSA-N
MW389.93 g/mol
LogP6.66
Rot. Bonds4

About (E)-3-(4-tert-butylphenyl)-3-(2-chloro-4-pyridinyl)-1-(4-methylphenyl)prop-2-en-1-one

(E)-3-(4-tert-butylphenyl)-3-(2-chloro-4-pyridinyl)-1-(4-methylphenyl)prop-2-en-1-one (PubChem CID 150043140) has the molecular formula C25H24ClNO and a molecular weight of 389.93 g/mol. Its IUPAC name is (E)-3-(4-tert-butylphenyl)-3-(2-chloro-4-pyridinyl)-1-(4-methylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-tert-butylphenyl)-3-(2-chloro-4-pyridinyl)-1-(4-methylphenyl)prop-2-en-1-one
PubChem CID150043140
Molecular FormulaC25H24ClNO
Molecular Weight389.93 g/mol
Exact Mass389.15
IUPAC Name(E)-3-(4-tert-butylphenyl)-3-(2-chloro-4-pyridinyl)-1-(4-methylphenyl)prop-2-en-1-one
SMILESCc1ccc(C(=O)/C=C(\c2ccc(C(C)(C)C)cc2)c2ccnc(Cl)c2)cc1
InChIInChI=1S/C25H24ClNO/c1-17-5-7-19(8-6-17)23(28)16-22(20-13-14-27-24(26)15-20)18-9-11-21(12-10-18)25(2,3)4/h5-16H,1-4H3/b22-16+
InChIKeyDJSDTJHTBXDOIX-CJLVFECKSA-N
XLogP6.66
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.93
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(2-chloro-4-pyridinyl)-2,2-dimethylpropan-1-one
CID 24723731
S-(4-methylphenyl) 2-chloropyridine-4-carbothioate
CID 2800348
(2-chloro-4-pyridinyl)-[2-methyl-4-(trifluoromethyl)phenyl]methanone
CID 102752678
[4-(4-tert-butylbenzoyl)phenyl]-(4-methylphenyl)methanone
CID 145339056
[3,5-bis(4-tert-butylbenzoyl)phenyl]-(4-methylphenyl)methanone
CID 118357502
(Z)-1-(4-tert-butylphenyl)-3-[4-[(Z)-3-(4-tert-butylphenyl)-1-hydroxy-3-oxoprop-1-enyl]phenyl]-3-hydroxyprop-2-en-1-one
CID 122387607
3-(3,5-dichlorophenyl)-4,4,4-trifluoro-1-(4-methylphenyl)but-2-en-1-one
CID 68519172
[1-(4-methylanilino)-1-oxopropan-2-yl] 2-chloropyridine-4-carboxylate
CID 23887941
1-(2-chloro-4-pyridinyl)-2-ethylbutan-1-one
CID 24723737
(E)-1-(4-tert-butylphenyl)-3-(4-methylanilino)prop-2-en-1-one
CID 139030212
(Z)-4-(2-chloro-4-pyridinyl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one
CID 25258346
1-(4-tert-butylphenyl)-3-chloroprop-2-en-1-one
CID 167531175

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-tert-butylphenyl)-3-(2-chloro-4-pyridinyl)-1-(4-methylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(4-tert-butylphenyl)-3-(2-chloro-4-pyridinyl)-1-(4-methylphenyl)prop-2-en-1-one (CID 150043140) is (E)-3-(4-tert-butylphenyl)-3-(2-chloro-4-pyridinyl)-1-(4-methylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-tert-butylphenyl)-3-(2-chloro-4-pyridinyl)-1-(4-methylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-tert-butylphenyl)-3-(2-chloro-4-pyridinyl)-1-(4-methylphenyl)prop-2-en-1-one is Cc1ccc(C(=O)/C=C(\c2ccc(C(C)(C)C)cc2)c2ccnc(Cl)c2)cc1.
What is the InChIKey of (E)-3-(4-tert-butylphenyl)-3-(2-chloro-4-pyridinyl)-1-(4-methylphenyl)prop-2-en-1-one?
The InChIKey is DJSDTJHTBXDOIX-CJLVFECKSA-N. The full InChI is InChI=1S/C25H24ClNO/c1-17-5-7-19(8-6-17)23(28)16-22(20-13-14-27-24(26)15-20)18-9-11-21(12-10-18)25(2,3)4/h5-16H,1-4H3/b22-16+.
What are the key properties of (E)-3-(4-tert-butylphenyl)-3-(2-chloro-4-pyridinyl)-1-(4-methylphenyl)prop-2-en-1-one?
(E)-3-(4-tert-butylphenyl)-3-(2-chloro-4-pyridinyl)-1-(4-methylphenyl)prop-2-en-1-one has a molecular weight of 389.93 g/mol, XLogP of 6.66, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-tert-butylphenyl)-3-(2-chloro-4-pyridinyl)-1-(4-methylphenyl)prop-2-en-1-one is sourced from PubChem (CID 150043140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).