formaldehyde;bis(phenyl 2-phenylbutanoate)

C33H34O5 — CID 174580951

IUPACformaldehyde;bis(phenyl 2-phenylbutanoate)
SMILESC=O.CCC(C(=O)Oc1ccccc1)c1ccccc1.CCC(C(=O)Oc1ccccc1)c1ccccc1
InChIInChI=1S/2C16H16O2.CH2O/c2*1-2-15(13-9-5-3-6-10-13)16(17)18-14-11-7-4-8-12-14;1-2/h2*3-12,15H,2H2,1H3;1H2
InChIKeyLFINWCQOSHXSSD-UHFFFAOYSA-N
MW510.63 g/mol
LogP7.39
Rot. Bonds8

About formaldehyde;bis(phenyl 2-phenylbutanoate)

formaldehyde;bis(phenyl 2-phenylbutanoate) (PubChem CID 174580951) has the molecular formula C33H34O5 and a molecular weight of 510.63 g/mol. Its IUPAC name is formaldehyde;bis(phenyl 2-phenylbutanoate).

Molecular Properties

Compound Nameformaldehyde;bis(phenyl 2-phenylbutanoate)
PubChem CID174580951
Molecular FormulaC33H34O5
Molecular Weight510.63 g/mol
Exact Mass510.24
IUPAC Nameformaldehyde;bis(phenyl 2-phenylbutanoate)
SMILESC=O.CCC(C(=O)Oc1ccccc1)c1ccccc1.CCC(C(=O)Oc1ccccc1)c1ccccc1
InChIInChI=1S/2C16H16O2.CH2O/c2*1-2-15(13-9-5-3-6-10-13)16(17)18-14-11-7-4-8-12-14;1-2/h2*3-12,15H,2H2,1H3;1H2
InChIKeyLFINWCQOSHXSSD-UHFFFAOYSA-N
XLogP7.39
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.63
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3-methylphenyl) 2-phenylbutanoate
CID 91719286
aminomethyl 2-phenylbutanoate
CID 175260963
[4,6-bis[[(2R)-2-phenylbutanoyl]oxy]-1,3,5-triazin-2-yl] (2R)-2-phenylbutanoate
CID 16663730
amino 2-phenylbutanoate
CID 21430295
ethenyl 2-phenylbutanoate
CID 10932238
ethyl 2-phenylbutanoate;sulfane
CID 174662373
2-methylbutyl 2-phenylbutanoate
CID 129279414
phenyl 4-methylsulfanyl-2-phenylbutanoate
CID 174311229
2-[[4-(2-phenylbutanoyloxy)phenyl]sulfonylamino]acetic acid
CID 22456238
propan-2-yl (2R)-2-phenylbutanoate
CID 15006686
carbonochloridoyl 2-phenylbutanoate
CID 88710388
(2R)-2-phenylbutanamide
CID 139147476

Frequently Asked Questions

What is the IUPAC name of formaldehyde;bis(phenyl 2-phenylbutanoate)?
The IUPAC name of formaldehyde;bis(phenyl 2-phenylbutanoate) (CID 174580951) is formaldehyde;bis(phenyl 2-phenylbutanoate).
What is the SMILES notation for formaldehyde;bis(phenyl 2-phenylbutanoate)?
The canonical SMILES for formaldehyde;bis(phenyl 2-phenylbutanoate) is C=O.CCC(C(=O)Oc1ccccc1)c1ccccc1.CCC(C(=O)Oc1ccccc1)c1ccccc1.
What is the InChIKey of formaldehyde;bis(phenyl 2-phenylbutanoate)?
The InChIKey is LFINWCQOSHXSSD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H16O2.CH2O/c2*1-2-15(13-9-5-3-6-10-13)16(17)18-14-11-7-4-8-12-14;1-2/h2*3-12,15H,2H2,1H3;1H2.
What are the key properties of formaldehyde;bis(phenyl 2-phenylbutanoate)?
formaldehyde;bis(phenyl 2-phenylbutanoate) has a molecular weight of 510.63 g/mol, XLogP of 7.39, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for formaldehyde;bis(phenyl 2-phenylbutanoate) is sourced from PubChem (CID 174580951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).