(Z)-1-(4-chloronaphthalen-1-yl)-3,4-dimethylhex-3-ene-2,5-dione

C18H17ClO2 — CID 146245372

IUPAC(Z)-1-(4-chloronaphthalen-1-yl)-3,4-dimethylhex-3-ene-2,5-dione
SMILESCC(=O)/C(C)=C(/C)C(=O)Cc1ccc(Cl)c2ccccc12
InChIInChI=1S/C18H17ClO2/c1-11(13(3)20)12(2)18(21)10-14-8-9-17(19)16-7-5-4-6-15(14)16/h4-9H,10H2,1-3H3/b12-11-
InChIKeyXBNIQSGKYPTRKL-QXMHVHEDSA-N
MW300.79 g/mol
LogP4.53
Rot. Bonds4

About (Z)-1-(4-chloronaphthalen-1-yl)-3,4-dimethylhex-3-ene-2,5-dione

(Z)-1-(4-chloronaphthalen-1-yl)-3,4-dimethylhex-3-ene-2,5-dione (PubChem CID 146245372) has the molecular formula C18H17ClO2 and a molecular weight of 300.79 g/mol. Its IUPAC name is (Z)-1-(4-chloronaphthalen-1-yl)-3,4-dimethylhex-3-ene-2,5-dione.

Molecular Properties

Compound Name(Z)-1-(4-chloronaphthalen-1-yl)-3,4-dimethylhex-3-ene-2,5-dione
PubChem CID146245372
Molecular FormulaC18H17ClO2
Molecular Weight300.79 g/mol
Exact Mass300.09
IUPAC Name(Z)-1-(4-chloronaphthalen-1-yl)-3,4-dimethylhex-3-ene-2,5-dione
SMILESCC(=O)/C(C)=C(/C)C(=O)Cc1ccc(Cl)c2ccccc12
InChIInChI=1S/C18H17ClO2/c1-11(13(3)20)12(2)18(21)10-14-8-9-17(19)16-7-5-4-6-15(14)16/h4-9H,10H2,1-3H3/b12-11-
InChIKeyXBNIQSGKYPTRKL-QXMHVHEDSA-N
XLogP4.53
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.79
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (Z)-1-(4-chloronaphthalen-1-yl)-3,4-dimethylhex-3-ene-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (Z)-1-(4-chloronaphthalen-1-yl)-3,4-dimethylhex-3-ene-2,5-dione?
The IUPAC name of (Z)-1-(4-chloronaphthalen-1-yl)-3,4-dimethylhex-3-ene-2,5-dione (CID 146245372) is (Z)-1-(4-chloronaphthalen-1-yl)-3,4-dimethylhex-3-ene-2,5-dione.
What is the SMILES notation for (Z)-1-(4-chloronaphthalen-1-yl)-3,4-dimethylhex-3-ene-2,5-dione?
The canonical SMILES for (Z)-1-(4-chloronaphthalen-1-yl)-3,4-dimethylhex-3-ene-2,5-dione is CC(=O)/C(C)=C(/C)C(=O)Cc1ccc(Cl)c2ccccc12.
What is the InChIKey of (Z)-1-(4-chloronaphthalen-1-yl)-3,4-dimethylhex-3-ene-2,5-dione?
The InChIKey is XBNIQSGKYPTRKL-QXMHVHEDSA-N. The full InChI is InChI=1S/C18H17ClO2/c1-11(13(3)20)12(2)18(21)10-14-8-9-17(19)16-7-5-4-6-15(14)16/h4-9H,10H2,1-3H3/b12-11-.
What are the key properties of (Z)-1-(4-chloronaphthalen-1-yl)-3,4-dimethylhex-3-ene-2,5-dione?
(Z)-1-(4-chloronaphthalen-1-yl)-3,4-dimethylhex-3-ene-2,5-dione has a molecular weight of 300.79 g/mol, XLogP of 4.53, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(4-chloronaphthalen-1-yl)-3,4-dimethylhex-3-ene-2,5-dione is sourced from PubChem (CID 146245372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).