6-chloro-2,3-bis(3-methylphenoxy)naphthalene-1,4-dione

C24H17ClO4 — CID 23038640

IUPAC6-chloro-2,3-bis(3-methylphenoxy)naphthalene-1,4-dione
SMILESCc1cccc(OC2=C(Oc3cccc(C)c3)C(=O)c3cc(Cl)ccc3C2=O)c1
InChIInChI=1S/C24H17ClO4/c1-14-5-3-7-17(11-14)28-23-21(26)19-10-9-16(25)13-20(19)22(27)24(23)29-18-8-4-6-15(2)12-18/h3-13H,1-2H3
InChIKeyRKQNBLHDKYPNTA-UHFFFAOYSA-N
MW404.85 g/mol
LogP5.71
Rot. Bonds4

About 6-chloro-2,3-bis(3-methylphenoxy)naphthalene-1,4-dione

6-chloro-2,3-bis(3-methylphenoxy)naphthalene-1,4-dione (PubChem CID 23038640) has the molecular formula C24H17ClO4 and a molecular weight of 404.85 g/mol. Its IUPAC name is 6-chloro-2,3-bis(3-methylphenoxy)naphthalene-1,4-dione.

Molecular Properties

Compound Name6-chloro-2,3-bis(3-methylphenoxy)naphthalene-1,4-dione
PubChem CID23038640
Molecular FormulaC24H17ClO4
Molecular Weight404.85 g/mol
Exact Mass404.08
IUPAC Name6-chloro-2,3-bis(3-methylphenoxy)naphthalene-1,4-dione
SMILESCc1cccc(OC2=C(Oc3cccc(C)c3)C(=O)c3cc(Cl)ccc3C2=O)c1
InChIInChI=1S/C24H17ClO4/c1-14-5-3-7-17(11-14)28-23-21(26)19-10-9-16(25)13-20(19)22(27)24(23)29-18-8-4-6-15(2)12-18/h3-13H,1-2H3
InChIKeyRKQNBLHDKYPNTA-UHFFFAOYSA-N
XLogP5.71
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.85
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

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CID 153343625
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CID 174912168
3,6-dichlorophenanthrene-9,10-dione
CID 15371518
1-[4-chloro-2-(3-methylphenoxy)phenyl]propan-2-amine
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1-chloro-2-fluoro-4-(3-methylphenoxy)benzene
CID 91481927
N-(4-chlorophenyl)-4-(3-methylphenoxy)benzamide
CID 16650944
1-[5-chloro-2-(3-methylphenoxy)phenyl]-N-methylmethanamine
CID 114855634
1-[4-chloro-2-(3-methylphenoxy)phenyl]-N-methylmethanamine
CID 114855627
1-chloro-4-methyl-2-(3-methylphenoxy)benzene
CID 54166558
1-methyl-3-[3-[3-(3-methylphenoxy)phenyl]sulfonylphenoxy]benzene
CID 54209209
1-methyl-3-[4-(4-methylphenyl)sulfonylphenoxy]benzene
CID 786799

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2,3-bis(3-methylphenoxy)naphthalene-1,4-dione?
The IUPAC name of 6-chloro-2,3-bis(3-methylphenoxy)naphthalene-1,4-dione (CID 23038640) is 6-chloro-2,3-bis(3-methylphenoxy)naphthalene-1,4-dione.
What is the SMILES notation for 6-chloro-2,3-bis(3-methylphenoxy)naphthalene-1,4-dione?
The canonical SMILES for 6-chloro-2,3-bis(3-methylphenoxy)naphthalene-1,4-dione is Cc1cccc(OC2=C(Oc3cccc(C)c3)C(=O)c3cc(Cl)ccc3C2=O)c1.
What is the InChIKey of 6-chloro-2,3-bis(3-methylphenoxy)naphthalene-1,4-dione?
The InChIKey is RKQNBLHDKYPNTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClO4/c1-14-5-3-7-17(11-14)28-23-21(26)19-10-9-16(25)13-20(19)22(27)24(23)29-18-8-4-6-15(2)12-18/h3-13H,1-2H3.
What are the key properties of 6-chloro-2,3-bis(3-methylphenoxy)naphthalene-1,4-dione?
6-chloro-2,3-bis(3-methylphenoxy)naphthalene-1,4-dione has a molecular weight of 404.85 g/mol, XLogP of 5.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2,3-bis(3-methylphenoxy)naphthalene-1,4-dione is sourced from PubChem (CID 23038640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).