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

C29H31NO3 — CID 162663660

IUPAC(E)-1-(6-acetyl-9-octylcarbazol-3-yl)-3-(furan-2-yl)prop-2-en-1-one
SMILESCCCCCCCCn1c2ccc(C(C)=O)cc2c2cc(C(=O)/C=C/c3ccco3)ccc21
InChIInChI=1S/C29H31NO3/c1-3-4-5-6-7-8-17-30-27-14-11-22(21(2)31)19-25(27)26-20-23(12-15-28(26)30)29(32)16-13-24-10-9-18-33-24/h9-16,18-20H,3-8,17H2,1-2H3/b16-13+
InChIKeyQQPJMMPCZRFCFR-DTQAZKPQSA-N
MW441.57 g/mol
LogP7.85
Rot. Bonds11

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

(E)-1-(6-acetyl-9-octylcarbazol-3-yl)-3-(furan-2-yl)prop-2-en-1-one (PubChem CID 162663660) has the molecular formula C29H31NO3 and a molecular weight of 441.57 g/mol. Its IUPAC name is (E)-1-(6-acetyl-9-octylcarbazol-3-yl)-3-(furan-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(6-acetyl-9-octylcarbazol-3-yl)-3-(furan-2-yl)prop-2-en-1-one
PubChem CID162663660
Molecular FormulaC29H31NO3
Molecular Weight441.57 g/mol
Exact Mass441.23
IUPAC Name(E)-1-(6-acetyl-9-octylcarbazol-3-yl)-3-(furan-2-yl)prop-2-en-1-one
SMILESCCCCCCCCn1c2ccc(C(C)=O)cc2c2cc(C(=O)/C=C/c3ccco3)ccc21
InChIInChI=1S/C29H31NO3/c1-3-4-5-6-7-8-17-30-27-14-11-22(21(2)31)19-25(27)26-20-23(12-15-28(26)30)29(32)16-13-24-10-9-18-33-24/h9-16,18-20H,3-8,17H2,1-2H3/b16-13+
InChIKeyQQPJMMPCZRFCFR-DTQAZKPQSA-N
XLogP7.85
TPSA52.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.57
LogP ≤ 57.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(furan-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(6-acetyl-9-octylcarbazol-3-yl)-3-(furan-2-yl)prop-2-en-1-one (CID 162663660) is (E)-1-(6-acetyl-9-octylcarbazol-3-yl)-3-(furan-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(6-acetyl-9-octylcarbazol-3-yl)-3-(furan-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(6-acetyl-9-octylcarbazol-3-yl)-3-(furan-2-yl)prop-2-en-1-one is CCCCCCCCn1c2ccc(C(C)=O)cc2c2cc(C(=O)/C=C/c3ccco3)ccc21.
What is the InChIKey of (E)-1-(6-acetyl-9-octylcarbazol-3-yl)-3-(furan-2-yl)prop-2-en-1-one?
The InChIKey is QQPJMMPCZRFCFR-DTQAZKPQSA-N. The full InChI is InChI=1S/C29H31NO3/c1-3-4-5-6-7-8-17-30-27-14-11-22(21(2)31)19-25(27)26-20-23(12-15-28(26)30)29(32)16-13-24-10-9-18-33-24/h9-16,18-20H,3-8,17H2,1-2H3/b16-13+.
What are the key properties of (E)-1-(6-acetyl-9-octylcarbazol-3-yl)-3-(furan-2-yl)prop-2-en-1-one?
(E)-1-(6-acetyl-9-octylcarbazol-3-yl)-3-(furan-2-yl)prop-2-en-1-one has a molecular weight of 441.57 g/mol, XLogP of 7.85, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(6-acetyl-9-octylcarbazol-3-yl)-3-(furan-2-yl)prop-2-en-1-one is sourced from PubChem (CID 162663660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).