(1,3-dioxo-5-phenylmethoxyinden-2-yl) butanoate

C20H18O5 — CID 139638191

IUPAC(1,3-dioxo-5-phenylmethoxyinden-2-yl) butanoate
SMILESCCCC(=O)OC1C(=O)c2ccc(OCc3ccccc3)cc2C1=O
InChIInChI=1S/C20H18O5/c1-2-6-17(21)25-20-18(22)15-10-9-14(11-16(15)19(20)23)24-12-13-7-4-3-5-8-13/h3-5,7-11,20H,2,6,12H2,1H3
InChIKeyCPTSRKNUZGGKGV-UHFFFAOYSA-N
MW338.36 g/mol
LogP3.36
Rot. Bonds6

About (1,3-dioxo-5-phenylmethoxyinden-2-yl) butanoate

(1,3-dioxo-5-phenylmethoxyinden-2-yl) butanoate (PubChem CID 139638191) has the molecular formula C20H18O5 and a molecular weight of 338.36 g/mol. Its IUPAC name is (1,3-dioxo-5-phenylmethoxyinden-2-yl) butanoate.

Molecular Properties

Compound Name(1,3-dioxo-5-phenylmethoxyinden-2-yl) butanoate
PubChem CID139638191
Molecular FormulaC20H18O5
Molecular Weight338.36 g/mol
Exact Mass338.12
IUPAC Name(1,3-dioxo-5-phenylmethoxyinden-2-yl) butanoate
SMILESCCCC(=O)OC1C(=O)c2ccc(OCc3ccccc3)cc2C1=O
InChIInChI=1S/C20H18O5/c1-2-6-17(21)25-20-18(22)15-10-9-14(11-16(15)19(20)23)24-12-13-7-4-3-5-8-13/h3-5,7-11,20H,2,6,12H2,1H3
InChIKeyCPTSRKNUZGGKGV-UHFFFAOYSA-N
XLogP3.36
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (1,3-dioxo-5-phenylmethoxyinden-2-yl) butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5-dodecoxy-1,3-dioxoinden-2-yl) butanoate
CID 139638122
5-phenylmethoxy-2-prop-1-ynoxyindene-1,3-dione
CID 139638093
[2-(4-phenylmethoxyphenyl)cyclopropyl] butanoate
CID 174231833
2-(4-phenylmethoxyphenyl)ethyl butanoate
CID 67494063
2,6-bis(phenylmethoxy)anthracene-9,10-dione
CID 147621413
1-(2-methyl-4-phenylmethoxyphenyl)heptan-4-one
CID 83937135
[(1R,2R,3S,4S,5R,6S)-2-butanoyloxy-4,5-dihydroxy-3,6-bis(phenylmethoxy)cyclohexyl] butanoate
CID 11755710
[4-(4-phenylmethoxyphenyl)phenyl] nonanoate
CID 101126804
2-(2-hydroxy-5-phenylmethoxyphenyl)-4-phenylmethoxyphenol
CID 71613877
2,2-dimethyl-1-(4-phenylmethoxyphenyl)propan-1-one
CID 14125672
ethyl 11-(4-phenylmethoxyphenoxy)undecanoate
CID 21259961
1-(4-phenylmethoxyphenyl)ethyl pentanoate
CID 67493531

Frequently Asked Questions

What is the IUPAC name of (1,3-dioxo-5-phenylmethoxyinden-2-yl) butanoate?
The IUPAC name of (1,3-dioxo-5-phenylmethoxyinden-2-yl) butanoate (CID 139638191) is (1,3-dioxo-5-phenylmethoxyinden-2-yl) butanoate.
What is the SMILES notation for (1,3-dioxo-5-phenylmethoxyinden-2-yl) butanoate?
The canonical SMILES for (1,3-dioxo-5-phenylmethoxyinden-2-yl) butanoate is CCCC(=O)OC1C(=O)c2ccc(OCc3ccccc3)cc2C1=O.
What is the InChIKey of (1,3-dioxo-5-phenylmethoxyinden-2-yl) butanoate?
The InChIKey is CPTSRKNUZGGKGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O5/c1-2-6-17(21)25-20-18(22)15-10-9-14(11-16(15)19(20)23)24-12-13-7-4-3-5-8-13/h3-5,7-11,20H,2,6,12H2,1H3.
What are the key properties of (1,3-dioxo-5-phenylmethoxyinden-2-yl) butanoate?
(1,3-dioxo-5-phenylmethoxyinden-2-yl) butanoate has a molecular weight of 338.36 g/mol, XLogP of 3.36, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxo-5-phenylmethoxyinden-2-yl) butanoate is sourced from PubChem (CID 139638191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).