(6-formyloxy-3-methylnaphthalen-2-yl) 4-methylbenzoate;1,4-xylene

C28H26O4 — CID 144724323

IUPAC(6-formyloxy-3-methylnaphthalen-2-yl) 4-methylbenzoate;1,4-xylene
SMILESCc1ccc(C(=O)Oc2cc3ccc(OC=O)cc3cc2C)cc1.Cc1ccc(C)cc1
InChIInChI=1S/C20H16O4.C8H10/c1-13-3-5-15(6-4-13)20(22)24-19-11-16-7-8-18(23-12-21)10-17(16)9-14(19)2;1-7-3-5-8(2)6-4-7/h3-12H,1-2H3;3-6H,1-2H3
InChIKeyJFKQJIQPNRNLEO-UHFFFAOYSA-N
MW426.51 g/mol
LogP6.51
Rot. Bonds4

About (6-formyloxy-3-methylnaphthalen-2-yl) 4-methylbenzoate;1,4-xylene

(6-formyloxy-3-methylnaphthalen-2-yl) 4-methylbenzoate;1,4-xylene (PubChem CID 144724323) has the molecular formula C28H26O4 and a molecular weight of 426.51 g/mol. Its IUPAC name is (6-formyloxy-3-methylnaphthalen-2-yl) 4-methylbenzoate;1,4-xylene.

Molecular Properties

Compound Name(6-formyloxy-3-methylnaphthalen-2-yl) 4-methylbenzoate;1,4-xylene
PubChem CID144724323
Molecular FormulaC28H26O4
Molecular Weight426.51 g/mol
Exact Mass426.18
IUPAC Name(6-formyloxy-3-methylnaphthalen-2-yl) 4-methylbenzoate;1,4-xylene
SMILESCc1ccc(C(=O)Oc2cc3ccc(OC=O)cc3cc2C)cc1.Cc1ccc(C)cc1
InChIInChI=1S/C20H16O4.C8H10/c1-13-3-5-15(6-4-13)20(22)24-19-11-16-7-8-18(23-12-21)10-17(16)9-14(19)2;1-7-3-5-8(2)6-4-7/h3-12H,1-2H3;3-6H,1-2H3
InChIKeyJFKQJIQPNRNLEO-UHFFFAOYSA-N
XLogP6.51
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.51
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-methoxy-3-methylphenyl) 4-formyloxybenzoate
CID 145128085
[7-methyl-6-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxynaphthalen-2-yl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 122665042
[4-(4-acetyloxy-2-methylphenoxy)carbonylphenyl] 4-methylbenzoate
CID 58960600
[4-(4-hydroxybenzoyl)oxy-2-methylphenyl] 4-methylbenzoate
CID 54342277
[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 576898
[4-(2,4-dimethylphenoxy)carbonylphenyl] 4-methoxybenzoate;sulfane
CID 144914302
methane;[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;bis((4-methylphenyl) 4-methylbenzoate)
CID 157062010
tris(4-methylphenyl) benzene-1,3,5-tricarboxylate
CID 54080093
[4-(4-methylphenyl)phenyl] 4-methylbenzoate
CID 3092081
(4-methylphenyl) 4-methoxy-3-methylbenzoate
CID 145312740
[3-methoxy-4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 118547379
(2,5-dimethylphenyl) 4-phenylbenzoate
CID 1234511

Frequently Asked Questions

What is the IUPAC name of (6-formyloxy-3-methylnaphthalen-2-yl) 4-methylbenzoate;1,4-xylene?
The IUPAC name of (6-formyloxy-3-methylnaphthalen-2-yl) 4-methylbenzoate;1,4-xylene (CID 144724323) is (6-formyloxy-3-methylnaphthalen-2-yl) 4-methylbenzoate;1,4-xylene.
What is the SMILES notation for (6-formyloxy-3-methylnaphthalen-2-yl) 4-methylbenzoate;1,4-xylene?
The canonical SMILES for (6-formyloxy-3-methylnaphthalen-2-yl) 4-methylbenzoate;1,4-xylene is Cc1ccc(C(=O)Oc2cc3ccc(OC=O)cc3cc2C)cc1.Cc1ccc(C)cc1.
What is the InChIKey of (6-formyloxy-3-methylnaphthalen-2-yl) 4-methylbenzoate;1,4-xylene?
The InChIKey is JFKQJIQPNRNLEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16O4.C8H10/c1-13-3-5-15(6-4-13)20(22)24-19-11-16-7-8-18(23-12-21)10-17(16)9-14(19)2;1-7-3-5-8(2)6-4-7/h3-12H,1-2H3;3-6H,1-2H3.
What are the key properties of (6-formyloxy-3-methylnaphthalen-2-yl) 4-methylbenzoate;1,4-xylene?
(6-formyloxy-3-methylnaphthalen-2-yl) 4-methylbenzoate;1,4-xylene has a molecular weight of 426.51 g/mol, XLogP of 6.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-formyloxy-3-methylnaphthalen-2-yl) 4-methylbenzoate;1,4-xylene is sourced from PubChem (CID 144724323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).