(2E)-2-(4-bromo-1-methyl-10-oxoanthracen-9-ylidene)-1-phenylbutane-1,3-dione

C25H17BrO3 — CID 71182665

IUPAC(2E)-2-(4-bromo-1-methyl-10-oxoanthracen-9-ylidene)-1-phenylbutane-1,3-dione
SMILESCC(=O)/C(C(=O)c1ccccc1)=C1/c2ccccc2C(=O)c2c(Br)ccc(C)c21
InChIInChI=1S/C25H17BrO3/c1-14-12-13-19(26)23-20(14)22(17-10-6-7-11-18(17)25(23)29)21(15(2)27)24(28)16-8-4-3-5-9-16/h3-13H,1-2H3/b22-21+
InChIKeyWDTVJVRBHVKQQI-QURGRASLSA-N
MW445.31 g/mol
LogP5.58
Rot. Bonds3

About (2E)-2-(4-bromo-1-methyl-10-oxoanthracen-9-ylidene)-1-phenylbutane-1,3-dione

(2E)-2-(4-bromo-1-methyl-10-oxoanthracen-9-ylidene)-1-phenylbutane-1,3-dione (PubChem CID 71182665) has the molecular formula C25H17BrO3 and a molecular weight of 445.31 g/mol. Its IUPAC name is (2E)-2-(4-bromo-1-methyl-10-oxoanthracen-9-ylidene)-1-phenylbutane-1,3-dione.

Molecular Properties

Compound Name(2E)-2-(4-bromo-1-methyl-10-oxoanthracen-9-ylidene)-1-phenylbutane-1,3-dione
PubChem CID71182665
Molecular FormulaC25H17BrO3
Molecular Weight445.31 g/mol
Exact Mass444.04
IUPAC Name(2E)-2-(4-bromo-1-methyl-10-oxoanthracen-9-ylidene)-1-phenylbutane-1,3-dione
SMILESCC(=O)/C(C(=O)c1ccccc1)=C1/c2ccccc2C(=O)c2c(Br)ccc(C)c21
InChIInChI=1S/C25H17BrO3/c1-14-12-13-19(26)23-20(14)22(17-10-6-7-11-18(17)25(23)29)21(15(2)27)24(28)16-8-4-3-5-9-16/h3-13H,1-2H3/b22-21+
InChIKeyWDTVJVRBHVKQQI-QURGRASLSA-N
XLogP5.58
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.31
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-(4-bromo-1-methyl-10-oxoanthracen-9-ylidene)-1-phenylbutane-1,3-dione?
The IUPAC name of (2E)-2-(4-bromo-1-methyl-10-oxoanthracen-9-ylidene)-1-phenylbutane-1,3-dione (CID 71182665) is (2E)-2-(4-bromo-1-methyl-10-oxoanthracen-9-ylidene)-1-phenylbutane-1,3-dione.
What is the SMILES notation for (2E)-2-(4-bromo-1-methyl-10-oxoanthracen-9-ylidene)-1-phenylbutane-1,3-dione?
The canonical SMILES for (2E)-2-(4-bromo-1-methyl-10-oxoanthracen-9-ylidene)-1-phenylbutane-1,3-dione is CC(=O)/C(C(=O)c1ccccc1)=C1/c2ccccc2C(=O)c2c(Br)ccc(C)c21.
What is the InChIKey of (2E)-2-(4-bromo-1-methyl-10-oxoanthracen-9-ylidene)-1-phenylbutane-1,3-dione?
The InChIKey is WDTVJVRBHVKQQI-QURGRASLSA-N. The full InChI is InChI=1S/C25H17BrO3/c1-14-12-13-19(26)23-20(14)22(17-10-6-7-11-18(17)25(23)29)21(15(2)27)24(28)16-8-4-3-5-9-16/h3-13H,1-2H3/b22-21+.
What are the key properties of (2E)-2-(4-bromo-1-methyl-10-oxoanthracen-9-ylidene)-1-phenylbutane-1,3-dione?
(2E)-2-(4-bromo-1-methyl-10-oxoanthracen-9-ylidene)-1-phenylbutane-1,3-dione has a molecular weight of 445.31 g/mol, XLogP of 5.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(4-bromo-1-methyl-10-oxoanthracen-9-ylidene)-1-phenylbutane-1,3-dione is sourced from PubChem (CID 71182665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).