(4-formylphenyl) 4-(4-methylphenyl)benzoate;4-(4-methylphenyl)benzoic acid

C35H28O5 — CID 159902249

IUPAC(4-formylphenyl) 4-(4-methylphenyl)benzoate;4-(4-methylphenyl)benzoic acid
SMILESCc1ccc(-c2ccc(C(=O)O)cc2)cc1.Cc1ccc(-c2ccc(C(=O)Oc3ccc(C=O)cc3)cc2)cc1
InChIInChI=1S/C21H16O3.C14H12O2/c1-15-2-6-17(7-3-15)18-8-10-19(11-9-18)21(23)24-20-12-4-16(14-22)5-13-20;1-10-2-4-11(5-3-10)12-6-8-13(9-7-12)14(15)16/h2-14H,1H3;2-9H,1H3,(H,15,16)
InChIKeyNWCNYKPBENKSBO-UHFFFAOYSA-N
MW528.60 g/mol
LogP8.05
Rot. Bonds6

About (4-formylphenyl) 4-(4-methylphenyl)benzoate;4-(4-methylphenyl)benzoic acid

(4-formylphenyl) 4-(4-methylphenyl)benzoate;4-(4-methylphenyl)benzoic acid (PubChem CID 159902249) has the molecular formula C35H28O5 and a molecular weight of 528.60 g/mol. Its IUPAC name is (4-formylphenyl) 4-(4-methylphenyl)benzoate;4-(4-methylphenyl)benzoic acid.

Molecular Properties

Compound Name(4-formylphenyl) 4-(4-methylphenyl)benzoate;4-(4-methylphenyl)benzoic acid
PubChem CID159902249
Molecular FormulaC35H28O5
Molecular Weight528.60 g/mol
Exact Mass528.19
IUPAC Name(4-formylphenyl) 4-(4-methylphenyl)benzoate;4-(4-methylphenyl)benzoic acid
SMILESCc1ccc(-c2ccc(C(=O)O)cc2)cc1.Cc1ccc(-c2ccc(C(=O)Oc3ccc(C=O)cc3)cc2)cc1
InChIInChI=1S/C21H16O3.C14H12O2/c1-15-2-6-17(7-3-15)18-8-10-19(11-9-18)21(23)24-20-12-4-16(14-22)5-13-20;1-10-2-4-11(5-3-10)12-6-8-13(9-7-12)14(15)16/h2-14H,1H3;2-9H,1H3,(H,15,16)
InChIKeyNWCNYKPBENKSBO-UHFFFAOYSA-N
XLogP8.05
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.60
LogP ≤ 58.05
H-Bond Donors ≤ 51
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-methylphenyl) 4-[(4-formylphenyl)diazenyl]benzoate
CID 145376836
4-methylbenzaldehyde;4-methylbenzoic acid;1,4-xylene
CID 20553533
[4-(4-methylphenyl)phenyl] 4-methylbenzoate
CID 3092081
ethane;[4-(4-methylphenoxy)carbonylphenyl] 4-(4-methylphenyl)benzoate
CID 91606388
[4-(4-methylphenyl)phenyl] 4-[2-(4-methylphenyl)-2-oxoacetyl]benzoate
CID 162123993
[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 576898
methane;[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;bis((4-methylphenyl) 4-methylbenzoate)
CID 157062010
(4-formylphenyl) 4-(4-methylphenyl)benzoate;[4-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]phenyl] 4-(4-methylphenyl)benzoate
CID 161397885
[4-(4-methylphenyl)phenyl] 4-tert-butylbenzoate
CID 19171847
[4-(4-methoxycarbonylphenoxy)carbonylphenyl] 4-(4-methylphenyl)benzoate
CID 59024973
4-(4-carboxyphenoxy)carbonylbenzoic acid;4-(4-hydroxyphenyl)phenol
CID 69279827
(4-methylphenyl) 4-[4-(4-aminophenoxy)carbonylphenyl]benzoate
CID 59193574

Frequently Asked Questions

What is the IUPAC name of (4-formylphenyl) 4-(4-methylphenyl)benzoate;4-(4-methylphenyl)benzoic acid?
The IUPAC name of (4-formylphenyl) 4-(4-methylphenyl)benzoate;4-(4-methylphenyl)benzoic acid (CID 159902249) is (4-formylphenyl) 4-(4-methylphenyl)benzoate;4-(4-methylphenyl)benzoic acid.
What is the SMILES notation for (4-formylphenyl) 4-(4-methylphenyl)benzoate;4-(4-methylphenyl)benzoic acid?
The canonical SMILES for (4-formylphenyl) 4-(4-methylphenyl)benzoate;4-(4-methylphenyl)benzoic acid is Cc1ccc(-c2ccc(C(=O)O)cc2)cc1.Cc1ccc(-c2ccc(C(=O)Oc3ccc(C=O)cc3)cc2)cc1.
What is the InChIKey of (4-formylphenyl) 4-(4-methylphenyl)benzoate;4-(4-methylphenyl)benzoic acid?
The InChIKey is NWCNYKPBENKSBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16O3.C14H12O2/c1-15-2-6-17(7-3-15)18-8-10-19(11-9-18)21(23)24-20-12-4-16(14-22)5-13-20;1-10-2-4-11(5-3-10)12-6-8-13(9-7-12)14(15)16/h2-14H,1H3;2-9H,1H3,(H,15,16).
What are the key properties of (4-formylphenyl) 4-(4-methylphenyl)benzoate;4-(4-methylphenyl)benzoic acid?
(4-formylphenyl) 4-(4-methylphenyl)benzoate;4-(4-methylphenyl)benzoic acid has a molecular weight of 528.60 g/mol, XLogP of 8.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-formylphenyl) 4-(4-methylphenyl)benzoate;4-(4-methylphenyl)benzoic acid is sourced from PubChem (CID 159902249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).