2-[(4-chloro-2-methylphenyl)-hydroxymethyl]naphthalene-1,4-dione

C18H13ClO3 — CID 71654509

IUPAC2-[(4-chloro-2-methylphenyl)-hydroxymethyl]naphthalene-1,4-dione
SMILESCc1cc(Cl)ccc1C(O)C1=CC(=O)c2ccccc2C1=O
InChIInChI=1S/C18H13ClO3/c1-10-8-11(19)6-7-12(10)17(21)15-9-16(20)13-4-2-3-5-14(13)18(15)22/h2-9,17,21H,1H3
InChIKeyUDGIKEBHZWAMCY-UHFFFAOYSA-N
MW312.75 g/mol
LogP3.69
Rot. Bonds2

About 2-[(4-chloro-2-methylphenyl)-hydroxymethyl]naphthalene-1,4-dione

2-[(4-chloro-2-methylphenyl)-hydroxymethyl]naphthalene-1,4-dione (PubChem CID 71654509) has the molecular formula C18H13ClO3 and a molecular weight of 312.75 g/mol. Its IUPAC name is 2-[(4-chloro-2-methylphenyl)-hydroxymethyl]naphthalene-1,4-dione.

Molecular Properties

Compound Name2-[(4-chloro-2-methylphenyl)-hydroxymethyl]naphthalene-1,4-dione
PubChem CID71654509
Molecular FormulaC18H13ClO3
Molecular Weight312.75 g/mol
Exact Mass312.06
IUPAC Name2-[(4-chloro-2-methylphenyl)-hydroxymethyl]naphthalene-1,4-dione
SMILESCc1cc(Cl)ccc1C(O)C1=CC(=O)c2ccccc2C1=O
InChIInChI=1S/C18H13ClO3/c1-10-8-11(19)6-7-12(10)17(21)15-9-16(20)13-4-2-3-5-14(13)18(15)22/h2-9,17,21H,1H3
InChIKeyUDGIKEBHZWAMCY-UHFFFAOYSA-N
XLogP3.69
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.75
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-2-methylphenyl)-hydroxymethyl]naphthalene-1,4-dione?
The IUPAC name of 2-[(4-chloro-2-methylphenyl)-hydroxymethyl]naphthalene-1,4-dione (CID 71654509) is 2-[(4-chloro-2-methylphenyl)-hydroxymethyl]naphthalene-1,4-dione.
What is the SMILES notation for 2-[(4-chloro-2-methylphenyl)-hydroxymethyl]naphthalene-1,4-dione?
The canonical SMILES for 2-[(4-chloro-2-methylphenyl)-hydroxymethyl]naphthalene-1,4-dione is Cc1cc(Cl)ccc1C(O)C1=CC(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[(4-chloro-2-methylphenyl)-hydroxymethyl]naphthalene-1,4-dione?
The InChIKey is UDGIKEBHZWAMCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClO3/c1-10-8-11(19)6-7-12(10)17(21)15-9-16(20)13-4-2-3-5-14(13)18(15)22/h2-9,17,21H,1H3.
What are the key properties of 2-[(4-chloro-2-methylphenyl)-hydroxymethyl]naphthalene-1,4-dione?
2-[(4-chloro-2-methylphenyl)-hydroxymethyl]naphthalene-1,4-dione has a molecular weight of 312.75 g/mol, XLogP of 3.69, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-2-methylphenyl)-hydroxymethyl]naphthalene-1,4-dione is sourced from PubChem (CID 71654509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).