sodium;(9,10-diphenylanthracen-1-yl) propanoate;hydride

C29H23NaO2 — CID 174607655

IUPACsodium;(9,10-diphenylanthracen-1-yl) propanoate;hydride
SMILESCCC(=O)Oc1cccc2c(-c3ccccc3)c3ccccc3c(-c3ccccc3)c12.[H-].[Na+]
InChIInChI=1S/C29H22O2.Na.H/c1-2-26(30)31-25-19-11-18-24-27(20-12-5-3-6-13-20)22-16-9-10-17-23(22)28(29(24)25)21-14-7-4-8-15-21;;/h3-19H,2H2,1H3;;/q;+1;-1
InChIKeyAMHYGHUEZOOFAR-UHFFFAOYSA-N
MW426.49 g/mol
LogP4.76
Rot. Bonds4

About sodium;(9,10-diphenylanthracen-1-yl) propanoate;hydride

sodium;(9,10-diphenylanthracen-1-yl) propanoate;hydride (PubChem CID 174607655) has the molecular formula C29H23NaO2 and a molecular weight of 426.49 g/mol. Its IUPAC name is sodium;(9,10-diphenylanthracen-1-yl) propanoate;hydride.

Molecular Properties

Compound Namesodium;(9,10-diphenylanthracen-1-yl) propanoate;hydride
PubChem CID174607655
Molecular FormulaC29H23NaO2
Molecular Weight426.49 g/mol
Exact Mass426.16
IUPAC Namesodium;(9,10-diphenylanthracen-1-yl) propanoate;hydride
SMILESCCC(=O)Oc1cccc2c(-c3ccccc3)c3ccccc3c(-c3ccccc3)c12.[H-].[Na+]
InChIInChI=1S/C29H22O2.Na.H/c1-2-26(30)31-25-19-11-18-24-27(20-12-5-3-6-13-20)22-16-9-10-17-23(22)28(29(24)25)21-14-7-4-8-15-21;;/h3-19H,2H2,1H3;;/q;+1;-1
InChIKeyAMHYGHUEZOOFAR-UHFFFAOYSA-N
XLogP4.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

(2-phenyl-3-propan-2-ylphenyl) propanoate
CID 90033984
1-(methoxymethoxy)-9,10-diphenylanthracene
CID 15173786
[5-benzoyl-6,7,8-tri(propanoyloxy)naphthalen-1-yl] propanoate
CID 139749700
[2-(hydroxymethyl)phenyl] propanoate
CID 57284127
(2-propanoyloxyphenyl) 2-methylbutanoate
CID 90024366
(3-ethoxy-2-propanoyloxyphenyl) propanoate
CID 90031987
phenyl propanoate
CID 161258381
(2-propanoyloxyphenyl) 2-methylhexanoate
CID 90025005
(2-methyl-5-phenylfuran-3-yl) propanoate
CID 102515590
[2-[(2-methylpropan-2-yl)oxy]phenyl] propanoate
CID 175303844
2-propanoyloxybenzoate
CID 23200401
1-methoxy-9,10-diphenylphenanthrene
CID 11439822

Frequently Asked Questions

What is the IUPAC name of sodium;(9,10-diphenylanthracen-1-yl) propanoate;hydride?
The IUPAC name of sodium;(9,10-diphenylanthracen-1-yl) propanoate;hydride (CID 174607655) is sodium;(9,10-diphenylanthracen-1-yl) propanoate;hydride.
What is the SMILES notation for sodium;(9,10-diphenylanthracen-1-yl) propanoate;hydride?
The canonical SMILES for sodium;(9,10-diphenylanthracen-1-yl) propanoate;hydride is CCC(=O)Oc1cccc2c(-c3ccccc3)c3ccccc3c(-c3ccccc3)c12.[H-].[Na+].
What is the InChIKey of sodium;(9,10-diphenylanthracen-1-yl) propanoate;hydride?
The InChIKey is AMHYGHUEZOOFAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22O2.Na.H/c1-2-26(30)31-25-19-11-18-24-27(20-12-5-3-6-13-20)22-16-9-10-17-23(22)28(29(24)25)21-14-7-4-8-15-21;;/h3-19H,2H2,1H3;;/q;+1;-1.
What are the key properties of sodium;(9,10-diphenylanthracen-1-yl) propanoate;hydride?
sodium;(9,10-diphenylanthracen-1-yl) propanoate;hydride has a molecular weight of 426.49 g/mol, XLogP of 4.76, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;(9,10-diphenylanthracen-1-yl) propanoate;hydride is sourced from PubChem (CID 174607655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).