(2,4-dichloronaphthalen-1-yl) 3-methylbenzoate

C18H12Cl2O2 — CID 91710398

IUPAC(2,4-dichloronaphthalen-1-yl) 3-methylbenzoate
SMILESCc1cccc(C(=O)Oc2c(Cl)cc(Cl)c3ccccc23)c1
InChIInChI=1S/C18H12Cl2O2/c1-11-5-4-6-12(9-11)18(21)22-17-14-8-3-2-7-13(14)15(19)10-16(17)20/h2-10H,1H3
InChIKeyIFTDMVQUYIYPNP-UHFFFAOYSA-N
MW331.20 g/mol
LogP5.67
Rot. Bonds2

About (2,4-dichloronaphthalen-1-yl) 3-methylbenzoate

(2,4-dichloronaphthalen-1-yl) 3-methylbenzoate (PubChem CID 91710398) has the molecular formula C18H12Cl2O2 and a molecular weight of 331.20 g/mol. Its IUPAC name is (2,4-dichloronaphthalen-1-yl) 3-methylbenzoate.

Molecular Properties

Compound Name(2,4-dichloronaphthalen-1-yl) 3-methylbenzoate
PubChem CID91710398
Molecular FormulaC18H12Cl2O2
Molecular Weight331.20 g/mol
Exact Mass330.02
IUPAC Name(2,4-dichloronaphthalen-1-yl) 3-methylbenzoate
SMILESCc1cccc(C(=O)Oc2c(Cl)cc(Cl)c3ccccc23)c1
InChIInChI=1S/C18H12Cl2O2/c1-11-5-4-6-12(9-11)18(21)22-17-14-8-3-2-7-13(14)15(19)10-16(17)20/h2-10H,1H3
InChIKeyIFTDMVQUYIYPNP-UHFFFAOYSA-N
XLogP5.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.20
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2,4-dichloronaphthalen-1-yl) 3,4-difluorobenzoate
CID 91717061
(2,4-dichloronaphthalen-1-yl) 4-(trifluoromethyl)benzoate
CID 91726269
(5-chloroquinolin-8-yl) 3-methylbenzoate
CID 751736
(3-methylbenzoyl)oxysulfonyl 3-methylbenzoate
CID 87155978
(3-methylbenzoyl) 3-methylbenzenecarboperoxoate;1,2-xylene
CID 175518678
(4-acetylphenyl) 3-methylbenzoate
CID 795319
[4-[(E)-hydroxyiminomethyl]-2,6-dimethylphenyl] 3-methylbenzoate
CID 129451063
(3-methylbenzoyl) naphthalene-1-carboxylate
CID 87635030
2-(3-methylbenzoyl)oxyethyl 3-methylbenzoate
CID 23185550
(2,4-dibromo-6-formylphenyl) 3-methylbenzoate
CID 4766699
(3,4-dihydroxyphenyl) 3-methylbenzoate
CID 139941776
(2,4-dichloronaphthalen-1-yl) 2,4-difluorobenzoate
CID 91717057

Frequently Asked Questions

What is the IUPAC name of (2,4-dichloronaphthalen-1-yl) 3-methylbenzoate?
The IUPAC name of (2,4-dichloronaphthalen-1-yl) 3-methylbenzoate (CID 91710398) is (2,4-dichloronaphthalen-1-yl) 3-methylbenzoate.
What is the SMILES notation for (2,4-dichloronaphthalen-1-yl) 3-methylbenzoate?
The canonical SMILES for (2,4-dichloronaphthalen-1-yl) 3-methylbenzoate is Cc1cccc(C(=O)Oc2c(Cl)cc(Cl)c3ccccc23)c1.
What is the InChIKey of (2,4-dichloronaphthalen-1-yl) 3-methylbenzoate?
The InChIKey is IFTDMVQUYIYPNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl2O2/c1-11-5-4-6-12(9-11)18(21)22-17-14-8-3-2-7-13(14)15(19)10-16(17)20/h2-10H,1H3.
What are the key properties of (2,4-dichloronaphthalen-1-yl) 3-methylbenzoate?
(2,4-dichloronaphthalen-1-yl) 3-methylbenzoate has a molecular weight of 331.20 g/mol, XLogP of 5.67, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dichloronaphthalen-1-yl) 3-methylbenzoate is sourced from PubChem (CID 91710398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).