(Z)-1,2,3,4-tetrakis(4-methylphenyl)but-2-ene-1,4-dione

C32H28O2 — CID 12516207

IUPAC(Z)-1,2,3,4-tetrakis(4-methylphenyl)but-2-ene-1,4-dione
SMILESCc1ccc(C(=O)/C(=C(\C(=O)c2ccc(C)cc2)c2ccc(C)cc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C32H28O2/c1-21-5-13-25(14-6-21)29(31(33)27-17-9-23(3)10-18-27)30(26-15-7-22(2)8-16-26)32(34)28-19-11-24(4)12-20-28/h5-20H,1-4H3/b30-29-
InChIKeyHDLDSOLNPYFMTL-FLWNBWAVSA-N
MW444.57 g/mol
LogP7.60
Rot. Bonds6

About (Z)-1,2,3,4-tetrakis(4-methylphenyl)but-2-ene-1,4-dione

(Z)-1,2,3,4-tetrakis(4-methylphenyl)but-2-ene-1,4-dione (PubChem CID 12516207) has the molecular formula C32H28O2 and a molecular weight of 444.57 g/mol. Its IUPAC name is (Z)-1,2,3,4-tetrakis(4-methylphenyl)but-2-ene-1,4-dione.

Molecular Properties

Compound Name(Z)-1,2,3,4-tetrakis(4-methylphenyl)but-2-ene-1,4-dione
PubChem CID12516207
Molecular FormulaC32H28O2
Molecular Weight444.57 g/mol
Exact Mass444.21
IUPAC Name(Z)-1,2,3,4-tetrakis(4-methylphenyl)but-2-ene-1,4-dione
SMILESCc1ccc(C(=O)/C(=C(\C(=O)c2ccc(C)cc2)c2ccc(C)cc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C32H28O2/c1-21-5-13-25(14-6-21)29(31(33)27-17-9-23(3)10-18-27)30(26-15-7-22(2)8-16-26)32(34)28-19-11-24(4)12-20-28/h5-20H,1-4H3/b30-29-
InChIKeyHDLDSOLNPYFMTL-FLWNBWAVSA-N
XLogP7.60
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.57
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methylphenyl)-2-(4-sulfanylphenyl)ethane-1,2-dione
CID 143151917
sodium 2-(4-methylphenyl)-2-oxoacetate
CID 23700954
N-(3,5-dimethylphenyl)-2-(4-methylphenyl)-2-oxoacetamide
CID 47121219
4-[2-(4-methylphenyl)-2-oxoacetyl]phthalic acid
CID 70344518
3-hydroxy-1-(4-methylphenyl)propane-1,2-dione
CID 126455188
1-[2,5-dimethyl-4-(4-methylphenyl)hexa-2,4-dien-3-yl]-4-methylbenzene
CID 132538169
1,2-bis(4-methylphenyl)prop-2-en-1-one;molecular hydrogen
CID 144635959
(E)-2,3-bis(4-methylphenyl)but-2-enoic acid
CID 137447893
(Z)-3-(3,5-dimethylphenyl)-2,3-bis(4-methylphenyl)prop-2-enoic acid
CID 137447920
ethane;4-methylbenzoyl iodide
CID 142151570
sodium 4-methylbenzoic acid
CID 164511663
CID 158355468
CID 158355468

Frequently Asked Questions

What is the IUPAC name of (Z)-1,2,3,4-tetrakis(4-methylphenyl)but-2-ene-1,4-dione?
The IUPAC name of (Z)-1,2,3,4-tetrakis(4-methylphenyl)but-2-ene-1,4-dione (CID 12516207) is (Z)-1,2,3,4-tetrakis(4-methylphenyl)but-2-ene-1,4-dione.
What is the SMILES notation for (Z)-1,2,3,4-tetrakis(4-methylphenyl)but-2-ene-1,4-dione?
The canonical SMILES for (Z)-1,2,3,4-tetrakis(4-methylphenyl)but-2-ene-1,4-dione is Cc1ccc(C(=O)/C(=C(\C(=O)c2ccc(C)cc2)c2ccc(C)cc2)c2ccc(C)cc2)cc1.
What is the InChIKey of (Z)-1,2,3,4-tetrakis(4-methylphenyl)but-2-ene-1,4-dione?
The InChIKey is HDLDSOLNPYFMTL-FLWNBWAVSA-N. The full InChI is InChI=1S/C32H28O2/c1-21-5-13-25(14-6-21)29(31(33)27-17-9-23(3)10-18-27)30(26-15-7-22(2)8-16-26)32(34)28-19-11-24(4)12-20-28/h5-20H,1-4H3/b30-29-.
What are the key properties of (Z)-1,2,3,4-tetrakis(4-methylphenyl)but-2-ene-1,4-dione?
(Z)-1,2,3,4-tetrakis(4-methylphenyl)but-2-ene-1,4-dione has a molecular weight of 444.57 g/mol, XLogP of 7.60, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1,2,3,4-tetrakis(4-methylphenyl)but-2-ene-1,4-dione is sourced from PubChem (CID 12516207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).