(E)-1-(6-acetyl-9-octylcarbazol-3-yl)-3-(3-bromophenyl)prop-2-en-1-one

C31H32BrNO2 — CID 162657012

IUPAC(E)-1-(6-acetyl-9-octylcarbazol-3-yl)-3-(3-bromophenyl)prop-2-en-1-one
SMILESCCCCCCCCn1c2ccc(C(C)=O)cc2c2cc(C(=O)/C=C/c3cccc(Br)c3)ccc21
InChIInChI=1S/C31H32BrNO2/c1-3-4-5-6-7-8-18-33-29-15-13-24(22(2)34)20-27(29)28-21-25(14-16-30(28)33)31(35)17-12-23-10-9-11-26(32)19-23/h9-17,19-21H,3-8,18H2,1-2H3/b17-12+
InChIKeyLSNJMZNDENUFBN-SFQUDFHCSA-N
MW530.51 g/mol
LogP9.02
Rot. Bonds11

About (E)-1-(6-acetyl-9-octylcarbazol-3-yl)-3-(3-bromophenyl)prop-2-en-1-one

(E)-1-(6-acetyl-9-octylcarbazol-3-yl)-3-(3-bromophenyl)prop-2-en-1-one (PubChem CID 162657012) has the molecular formula C31H32BrNO2 and a molecular weight of 530.51 g/mol. Its IUPAC name is (E)-1-(6-acetyl-9-octylcarbazol-3-yl)-3-(3-bromophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(6-acetyl-9-octylcarbazol-3-yl)-3-(3-bromophenyl)prop-2-en-1-one
PubChem CID162657012
Molecular FormulaC31H32BrNO2
Molecular Weight530.51 g/mol
Exact Mass529.16
IUPAC Name(E)-1-(6-acetyl-9-octylcarbazol-3-yl)-3-(3-bromophenyl)prop-2-en-1-one
SMILESCCCCCCCCn1c2ccc(C(C)=O)cc2c2cc(C(=O)/C=C/c3cccc(Br)c3)ccc21
InChIInChI=1S/C31H32BrNO2/c1-3-4-5-6-7-8-18-33-29-15-13-24(22(2)34)20-27(29)28-21-25(14-16-30(28)33)31(35)17-12-23-10-9-11-26(32)19-23/h9-17,19-21H,3-8,18H2,1-2H3/b17-12+
InChIKeyLSNJMZNDENUFBN-SFQUDFHCSA-N
XLogP9.02
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.51
LogP ≤ 59.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(6-acetyl-9-octylcarbazol-3-yl)-3-(3-bromophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(6-acetyl-9-octylcarbazol-3-yl)-3-(3-bromophenyl)prop-2-en-1-one (CID 162657012) is (E)-1-(6-acetyl-9-octylcarbazol-3-yl)-3-(3-bromophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(6-acetyl-9-octylcarbazol-3-yl)-3-(3-bromophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(6-acetyl-9-octylcarbazol-3-yl)-3-(3-bromophenyl)prop-2-en-1-one is CCCCCCCCn1c2ccc(C(C)=O)cc2c2cc(C(=O)/C=C/c3cccc(Br)c3)ccc21.
What is the InChIKey of (E)-1-(6-acetyl-9-octylcarbazol-3-yl)-3-(3-bromophenyl)prop-2-en-1-one?
The InChIKey is LSNJMZNDENUFBN-SFQUDFHCSA-N. The full InChI is InChI=1S/C31H32BrNO2/c1-3-4-5-6-7-8-18-33-29-15-13-24(22(2)34)20-27(29)28-21-25(14-16-30(28)33)31(35)17-12-23-10-9-11-26(32)19-23/h9-17,19-21H,3-8,18H2,1-2H3/b17-12+.
What are the key properties of (E)-1-(6-acetyl-9-octylcarbazol-3-yl)-3-(3-bromophenyl)prop-2-en-1-one?
(E)-1-(6-acetyl-9-octylcarbazol-3-yl)-3-(3-bromophenyl)prop-2-en-1-one has a molecular weight of 530.51 g/mol, XLogP of 9.02, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(6-acetyl-9-octylcarbazol-3-yl)-3-(3-bromophenyl)prop-2-en-1-one is sourced from PubChem (CID 162657012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).