methyl 5-[3-ethyl-10-(5-methoxy-5-oxopentyl)anthracen-9-yl]pentanoate

C28H34O4 — CID 175944339

IUPACmethyl 5-[3-ethyl-10-(5-methoxy-5-oxopentyl)anthracen-9-yl]pentanoate
SMILESCCc1ccc2c(CCCCC(=O)OC)c3ccccc3c(CCCCC(=O)OC)c2c1
InChIInChI=1S/C28H34O4/c1-4-20-17-18-25-23(13-7-9-15-27(29)31-2)21-11-5-6-12-22(21)24(26(25)19-20)14-8-10-16-28(30)32-3/h5-6,11-12,17-19H,4,7-10,13-16H2,1-3H3
InChIKeyBFQYMKAVFYXKEX-UHFFFAOYSA-N
MW434.58 g/mol
LogP6.33
Rot. Bonds11

About methyl 5-[3-ethyl-10-(5-methoxy-5-oxopentyl)anthracen-9-yl]pentanoate

methyl 5-[3-ethyl-10-(5-methoxy-5-oxopentyl)anthracen-9-yl]pentanoate (PubChem CID 175944339) has the molecular formula C28H34O4 and a molecular weight of 434.58 g/mol. Its IUPAC name is methyl 5-[3-ethyl-10-(5-methoxy-5-oxopentyl)anthracen-9-yl]pentanoate.

Molecular Properties

Compound Namemethyl 5-[3-ethyl-10-(5-methoxy-5-oxopentyl)anthracen-9-yl]pentanoate
PubChem CID175944339
Molecular FormulaC28H34O4
Molecular Weight434.58 g/mol
Exact Mass434.25
IUPAC Namemethyl 5-[3-ethyl-10-(5-methoxy-5-oxopentyl)anthracen-9-yl]pentanoate
SMILESCCc1ccc2c(CCCCC(=O)OC)c3ccccc3c(CCCCC(=O)OC)c2c1
InChIInChI=1S/C28H34O4/c1-4-20-17-18-25-23(13-7-9-15-27(29)31-2)21-11-5-6-12-22(21)24(26(25)19-20)14-8-10-16-28(30)32-3/h5-6,11-12,17-19H,4,7-10,13-16H2,1-3H3
InChIKeyBFQYMKAVFYXKEX-UHFFFAOYSA-N
XLogP6.33
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.58
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 5-[3-ethyl-10-(5-methoxy-5-oxopentyl)anthracen-9-yl]pentanoate 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

methyl 5-[2-(9,10-diethylanthracen-2-yl)ethyl]-2-methylbenzoate
CID 159378092
methyl 4-(2-methyl-1H-indol-3-yl)butanoate
CID 10609557
methyl 3-(4-methoxy-4-oxobutyl)-1H-indole-2-carboxylate
CID 68579658
methyl 11-(4-phenylbutylamino)undecanoate
CID 167433431
methyl 6-isoquinolin-1-ylhexanoate
CID 18979293
methyl 4-[2-(4-ethylphenyl)ethyl-methylamino]butanoate
CID 115233508
1,1'-biphenyl;methyl tetradecanoate
CID 175273282
methyl 4-(9,10-dibromoperylen-3-yl)butanoate
CID 155206199
methyl 3-(2-methylnaphthalen-1-yl)propanoate
CID 82550347
methyl 8-phenyloct-5-enoate
CID 54063432
methyl 3-(2-benzofuran-1-yl)propanoate
CID 71364594
5-[4-[[4-(6-methoxy-6-oxohexyl)phenyl]methyl]phenyl]pentanoic acid
CID 4158942

Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-ethyl-10-(5-methoxy-5-oxopentyl)anthracen-9-yl]pentanoate?
The IUPAC name of methyl 5-[3-ethyl-10-(5-methoxy-5-oxopentyl)anthracen-9-yl]pentanoate (CID 175944339) is methyl 5-[3-ethyl-10-(5-methoxy-5-oxopentyl)anthracen-9-yl]pentanoate.
What is the SMILES notation for methyl 5-[3-ethyl-10-(5-methoxy-5-oxopentyl)anthracen-9-yl]pentanoate?
The canonical SMILES for methyl 5-[3-ethyl-10-(5-methoxy-5-oxopentyl)anthracen-9-yl]pentanoate is CCc1ccc2c(CCCCC(=O)OC)c3ccccc3c(CCCCC(=O)OC)c2c1.
What is the InChIKey of methyl 5-[3-ethyl-10-(5-methoxy-5-oxopentyl)anthracen-9-yl]pentanoate?
The InChIKey is BFQYMKAVFYXKEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34O4/c1-4-20-17-18-25-23(13-7-9-15-27(29)31-2)21-11-5-6-12-22(21)24(26(25)19-20)14-8-10-16-28(30)32-3/h5-6,11-12,17-19H,4,7-10,13-16H2,1-3H3.
What are the key properties of methyl 5-[3-ethyl-10-(5-methoxy-5-oxopentyl)anthracen-9-yl]pentanoate?
methyl 5-[3-ethyl-10-(5-methoxy-5-oxopentyl)anthracen-9-yl]pentanoate has a molecular weight of 434.58 g/mol, XLogP of 6.33, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3-ethyl-10-(5-methoxy-5-oxopentyl)anthracen-9-yl]pentanoate is sourced from PubChem (CID 175944339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).