(E)-3-anthracen-9-yl-1-(2-bromophenyl)prop-2-en-1-one

C23H15BrO — CID 139080207

IUPAC(E)-3-anthracen-9-yl-1-(2-bromophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1c2ccccc2cc2ccccc12)c1ccccc1Br
InChIInChI=1S/C23H15BrO/c24-22-12-6-5-11-21(22)23(25)14-13-20-18-9-3-1-7-16(18)15-17-8-2-4-10-19(17)20/h1-15H/b14-13+
InChIKeyCFJBDGWPCYVFMW-BUHFOSPRSA-N
MW387.28 g/mol
LogP6.65
Rot. Bonds3

About (E)-3-anthracen-9-yl-1-(2-bromophenyl)prop-2-en-1-one

(E)-3-anthracen-9-yl-1-(2-bromophenyl)prop-2-en-1-one (PubChem CID 139080207) has the molecular formula C23H15BrO and a molecular weight of 387.28 g/mol. Its IUPAC name is (E)-3-anthracen-9-yl-1-(2-bromophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-anthracen-9-yl-1-(2-bromophenyl)prop-2-en-1-one
PubChem CID139080207
Molecular FormulaC23H15BrO
Molecular Weight387.28 g/mol
Exact Mass386.03
IUPAC Name(E)-3-anthracen-9-yl-1-(2-bromophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1c2ccccc2cc2ccccc12)c1ccccc1Br
InChIInChI=1S/C23H15BrO/c24-22-12-6-5-11-21(22)23(25)14-13-20-18-9-3-1-7-16(18)15-17-8-2-4-10-19(17)20/h1-15H/b14-13+
InChIKeyCFJBDGWPCYVFMW-BUHFOSPRSA-N
XLogP6.65
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.28
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

(E)-1,3-di(anthracen-9-yl)prop-2-en-1-one
CID 10201508
(E)-1-(2-bromophenyl)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-one
CID 6160846
(Z)-3-anthracen-9-yl-1-phenanthren-2-ylprop-2-en-1-one
CID 92909364
(E)-3-anthracen-9-yl-1-thiophen-2-ylprop-2-en-1-one
CID 44885765
(Z)-3-anthracen-9-yl-1-thiophen-2-ylprop-2-en-1-one
CID 139077299
(E)-3-(2,3-dimethoxynaphthalen-1-yl)-1-(2-hydroxyphenyl)prop-2-en-1-one
CID 142740676
3-anthracen-9-yl-1-(4-nitrophenyl)prop-2-en-1-one
CID 5218953
(E)-3-anthracen-9-yl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one
CID 6062819
(E)-1-(2-bromophenyl)-3-(furan-2-yl)prop-2-en-1-one
CID 11623260
(3E,5E)-6-anthracen-9-ylhexa-3,5-dien-2-one
CID 15507546
(E)-1-(2-bromophenyl)-3-(2-trimethylsilylphenyl)prop-2-en-1-one
CID 153319984
(E)-1-(2-bromophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 6241202

Frequently Asked Questions

What is the IUPAC name of (E)-3-anthracen-9-yl-1-(2-bromophenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-anthracen-9-yl-1-(2-bromophenyl)prop-2-en-1-one (CID 139080207) is (E)-3-anthracen-9-yl-1-(2-bromophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-anthracen-9-yl-1-(2-bromophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-anthracen-9-yl-1-(2-bromophenyl)prop-2-en-1-one is O=C(/C=C/c1c2ccccc2cc2ccccc12)c1ccccc1Br.
What is the InChIKey of (E)-3-anthracen-9-yl-1-(2-bromophenyl)prop-2-en-1-one?
The InChIKey is CFJBDGWPCYVFMW-BUHFOSPRSA-N. The full InChI is InChI=1S/C23H15BrO/c24-22-12-6-5-11-21(22)23(25)14-13-20-18-9-3-1-7-16(18)15-17-8-2-4-10-19(17)20/h1-15H/b14-13+.
What are the key properties of (E)-3-anthracen-9-yl-1-(2-bromophenyl)prop-2-en-1-one?
(E)-3-anthracen-9-yl-1-(2-bromophenyl)prop-2-en-1-one has a molecular weight of 387.28 g/mol, XLogP of 6.65, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-anthracen-9-yl-1-(2-bromophenyl)prop-2-en-1-one is sourced from PubChem (CID 139080207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).