(E)-1-(4-chlorophenyl)-3-(9-ethylcarbazol-3-yl)prop-2-en-1-one

C23H18ClNO — CID 102080086

IUPAC(E)-1-(4-chlorophenyl)-3-(9-ethylcarbazol-3-yl)prop-2-en-1-one
SMILESCCn1c2ccccc2c2cc(/C=C/C(=O)c3ccc(Cl)cc3)ccc21
InChIInChI=1S/C23H18ClNO/c1-2-25-21-6-4-3-5-19(21)20-15-16(7-13-22(20)25)8-14-23(26)17-9-11-18(24)12-10-17/h3-15H,2H2,1H3/b14-8+
InChIKeyXPQMPTOKWKPXEJ-RIYZIHGNSA-N
MW359.86 g/mol
LogP6.36
Rot. Bonds4

About (E)-1-(4-chlorophenyl)-3-(9-ethylcarbazol-3-yl)prop-2-en-1-one

(E)-1-(4-chlorophenyl)-3-(9-ethylcarbazol-3-yl)prop-2-en-1-one (PubChem CID 102080086) has the molecular formula C23H18ClNO and a molecular weight of 359.86 g/mol. Its IUPAC name is (E)-1-(4-chlorophenyl)-3-(9-ethylcarbazol-3-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-chlorophenyl)-3-(9-ethylcarbazol-3-yl)prop-2-en-1-one
PubChem CID102080086
Molecular FormulaC23H18ClNO
Molecular Weight359.86 g/mol
Exact Mass359.11
IUPAC Name(E)-1-(4-chlorophenyl)-3-(9-ethylcarbazol-3-yl)prop-2-en-1-one
SMILESCCn1c2ccccc2c2cc(/C=C/C(=O)c3ccc(Cl)cc3)ccc21
InChIInChI=1S/C23H18ClNO/c1-2-25-21-6-4-3-5-19(21)20-15-16(7-13-22(20)25)8-14-23(26)17-9-11-18(24)12-10-17/h3-15H,2H2,1H3/b14-8+
InChIKeyXPQMPTOKWKPXEJ-RIYZIHGNSA-N
XLogP6.36
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.86
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-chlorophenyl)-3-(9-ethylcarbazol-3-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-chlorophenyl)-3-(9-ethylcarbazol-3-yl)prop-2-en-1-one (CID 102080086) is (E)-1-(4-chlorophenyl)-3-(9-ethylcarbazol-3-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-chlorophenyl)-3-(9-ethylcarbazol-3-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-chlorophenyl)-3-(9-ethylcarbazol-3-yl)prop-2-en-1-one is CCn1c2ccccc2c2cc(/C=C/C(=O)c3ccc(Cl)cc3)ccc21.
What is the InChIKey of (E)-1-(4-chlorophenyl)-3-(9-ethylcarbazol-3-yl)prop-2-en-1-one?
The InChIKey is XPQMPTOKWKPXEJ-RIYZIHGNSA-N. The full InChI is InChI=1S/C23H18ClNO/c1-2-25-21-6-4-3-5-19(21)20-15-16(7-13-22(20)25)8-14-23(26)17-9-11-18(24)12-10-17/h3-15H,2H2,1H3/b14-8+.
What are the key properties of (E)-1-(4-chlorophenyl)-3-(9-ethylcarbazol-3-yl)prop-2-en-1-one?
(E)-1-(4-chlorophenyl)-3-(9-ethylcarbazol-3-yl)prop-2-en-1-one has a molecular weight of 359.86 g/mol, XLogP of 6.36, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-chlorophenyl)-3-(9-ethylcarbazol-3-yl)prop-2-en-1-one is sourced from PubChem (CID 102080086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).