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

C32H35NO3 — CID 162650499

IUPAC(E)-1-(6-acetyl-9-octylcarbazol-3-yl)-3-(3-methoxyphenyl)prop-2-en-1-one
SMILESCCCCCCCCn1c2ccc(C(C)=O)cc2c2cc(C(=O)/C=C/c3cccc(OC)c3)ccc21
InChIInChI=1S/C32H35NO3/c1-4-5-6-7-8-9-19-33-30-16-14-25(23(2)34)21-28(30)29-22-26(15-17-31(29)33)32(35)18-13-24-11-10-12-27(20-24)36-3/h10-18,20-22H,4-9,19H2,1-3H3/b18-13+
InChIKeyGRTWEZRVDRKJTM-QGOAFFKASA-N
MW481.64 g/mol
LogP8.26
Rot. Bonds12

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

(E)-1-(6-acetyl-9-octylcarbazol-3-yl)-3-(3-methoxyphenyl)prop-2-en-1-one (PubChem CID 162650499) has the molecular formula C32H35NO3 and a molecular weight of 481.64 g/mol. Its IUPAC name is (E)-1-(6-acetyl-9-octylcarbazol-3-yl)-3-(3-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(6-acetyl-9-octylcarbazol-3-yl)-3-(3-methoxyphenyl)prop-2-en-1-one
PubChem CID162650499
Molecular FormulaC32H35NO3
Molecular Weight481.64 g/mol
Exact Mass481.26
IUPAC Name(E)-1-(6-acetyl-9-octylcarbazol-3-yl)-3-(3-methoxyphenyl)prop-2-en-1-one
SMILESCCCCCCCCn1c2ccc(C(C)=O)cc2c2cc(C(=O)/C=C/c3cccc(OC)c3)ccc21
InChIInChI=1S/C32H35NO3/c1-4-5-6-7-8-9-19-33-30-16-14-25(23(2)34)21-28(30)29-22-26(15-17-31(29)33)32(35)18-13-24-11-10-12-27(20-24)36-3/h10-18,20-22H,4-9,19H2,1-3H3/b18-13+
InChIKeyGRTWEZRVDRKJTM-QGOAFFKASA-N
XLogP8.26
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.64
LogP ≤ 58.26
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-(3-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(6-acetyl-9-octylcarbazol-3-yl)-3-(3-methoxyphenyl)prop-2-en-1-one (CID 162650499) is (E)-1-(6-acetyl-9-octylcarbazol-3-yl)-3-(3-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(6-acetyl-9-octylcarbazol-3-yl)-3-(3-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(6-acetyl-9-octylcarbazol-3-yl)-3-(3-methoxyphenyl)prop-2-en-1-one is CCCCCCCCn1c2ccc(C(C)=O)cc2c2cc(C(=O)/C=C/c3cccc(OC)c3)ccc21.
What is the InChIKey of (E)-1-(6-acetyl-9-octylcarbazol-3-yl)-3-(3-methoxyphenyl)prop-2-en-1-one?
The InChIKey is GRTWEZRVDRKJTM-QGOAFFKASA-N. The full InChI is InChI=1S/C32H35NO3/c1-4-5-6-7-8-9-19-33-30-16-14-25(23(2)34)21-28(30)29-22-26(15-17-31(29)33)32(35)18-13-24-11-10-12-27(20-24)36-3/h10-18,20-22H,4-9,19H2,1-3H3/b18-13+.
What are the key properties of (E)-1-(6-acetyl-9-octylcarbazol-3-yl)-3-(3-methoxyphenyl)prop-2-en-1-one?
(E)-1-(6-acetyl-9-octylcarbazol-3-yl)-3-(3-methoxyphenyl)prop-2-en-1-one has a molecular weight of 481.64 g/mol, XLogP of 8.26, 12 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-(3-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 162650499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).