2-[4-[(3-chlorophenyl)methoxy]anilino]naphthalene-1,4-dione

C23H16ClNO3 — CID 162676522

IUPAC2-[4-[(3-chlorophenyl)methoxy]anilino]naphthalene-1,4-dione
SMILESO=C1C=C(Nc2ccc(OCc3cccc(Cl)c3)cc2)C(=O)c2ccccc21
InChIInChI=1S/C23H16ClNO3/c24-16-5-3-4-15(12-16)14-28-18-10-8-17(9-11-18)25-21-13-22(26)19-6-1-2-7-20(19)23(21)27/h1-13,25H,14H2
InChIKeyUOOAJGZSHHKZOZ-UHFFFAOYSA-N
MW389.84 g/mol
LogP5.29
Rot. Bonds5

About 2-[4-[(3-chlorophenyl)methoxy]anilino]naphthalene-1,4-dione

2-[4-[(3-chlorophenyl)methoxy]anilino]naphthalene-1,4-dione (PubChem CID 162676522) has the molecular formula C23H16ClNO3 and a molecular weight of 389.84 g/mol. Its IUPAC name is 2-[4-[(3-chlorophenyl)methoxy]anilino]naphthalene-1,4-dione.

Molecular Properties

Compound Name2-[4-[(3-chlorophenyl)methoxy]anilino]naphthalene-1,4-dione
PubChem CID162676522
Molecular FormulaC23H16ClNO3
Molecular Weight389.84 g/mol
Exact Mass389.08
IUPAC Name2-[4-[(3-chlorophenyl)methoxy]anilino]naphthalene-1,4-dione
SMILESO=C1C=C(Nc2ccc(OCc3cccc(Cl)c3)cc2)C(=O)c2ccccc21
InChIInChI=1S/C23H16ClNO3/c24-16-5-3-4-15(12-16)14-28-18-10-8-17(9-11-18)25-21-13-22(26)19-6-1-2-7-20(19)23(21)27/h1-13,25H,14H2
InChIKeyUOOAJGZSHHKZOZ-UHFFFAOYSA-N
XLogP5.29
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.84
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(3-chlorophenyl)methoxy]anilino]acetamide
CID 10732289
2-[2-(3-chlorophenyl)ethyl]naphthalene-1,4-dione
CID 147060272
1-chloro-3-[(4-methoxyphenoxy)methyl]benzene
CID 112788879
2-(4-butylanilino)naphthalene-1,4-dione
CID 10566503
2-(3-chloroanilino)-4-(3-chlorophenyl)iminonaphthalen-1-one
CID 164682042
N-[[4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]aniline
CID 169383078
(2R)-2-[4-[(3-chlorophenyl)methoxy]phenoxy]-N-methylpropanamide
CID 11594891
2-[(4-chlorophenyl)methoxy]naphthalene-1,4-dione
CID 139943473
2-(4-methylsulfanylanilino)naphthalene-1,4-dione
CID 138969808
2-[[4-(methylamino)phenoxy]methyl]anthracene-9,10-dione
CID 67471932
4-[(3-chlorophenyl)methoxy]-N-methylsulfonylbenzamide
CID 56644738
1-butan-2-yl-4-[(3-chlorophenyl)methoxy]benzene
CID 103599968

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-chlorophenyl)methoxy]anilino]naphthalene-1,4-dione?
The IUPAC name of 2-[4-[(3-chlorophenyl)methoxy]anilino]naphthalene-1,4-dione (CID 162676522) is 2-[4-[(3-chlorophenyl)methoxy]anilino]naphthalene-1,4-dione.
What is the SMILES notation for 2-[4-[(3-chlorophenyl)methoxy]anilino]naphthalene-1,4-dione?
The canonical SMILES for 2-[4-[(3-chlorophenyl)methoxy]anilino]naphthalene-1,4-dione is O=C1C=C(Nc2ccc(OCc3cccc(Cl)c3)cc2)C(=O)c2ccccc21.
What is the InChIKey of 2-[4-[(3-chlorophenyl)methoxy]anilino]naphthalene-1,4-dione?
The InChIKey is UOOAJGZSHHKZOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClNO3/c24-16-5-3-4-15(12-16)14-28-18-10-8-17(9-11-18)25-21-13-22(26)19-6-1-2-7-20(19)23(21)27/h1-13,25H,14H2.
What are the key properties of 2-[4-[(3-chlorophenyl)methoxy]anilino]naphthalene-1,4-dione?
2-[4-[(3-chlorophenyl)methoxy]anilino]naphthalene-1,4-dione has a molecular weight of 389.84 g/mol, XLogP of 5.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-chlorophenyl)methoxy]anilino]naphthalene-1,4-dione is sourced from PubChem (CID 162676522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).