methyl 5-[2-(9,10-diethylanthracen-2-yl)ethyl]-2-methylbenzoate

C29H30O2 — CID 159378092

IUPACmethyl 5-[2-(9,10-diethylanthracen-2-yl)ethyl]-2-methylbenzoate
SMILESCCc1c2ccccc2c(CC)c2cc(CCc3ccc(C)c(C(=O)OC)c3)ccc12
InChIInChI=1S/C29H30O2/c1-5-22-24-9-7-8-10-25(24)23(6-2)28-18-21(15-16-26(22)28)14-13-20-12-11-19(3)27(17-20)29(30)31-4/h7-12,15-18H,5-6,13-14H2,1-4H3
InChIKeyHVSQMQJRSMZDGT-UHFFFAOYSA-N
MW410.56 g/mol
LogP7.00
Rot. Bonds6

About methyl 5-[2-(9,10-diethylanthracen-2-yl)ethyl]-2-methylbenzoate

methyl 5-[2-(9,10-diethylanthracen-2-yl)ethyl]-2-methylbenzoate (PubChem CID 159378092) has the molecular formula C29H30O2 and a molecular weight of 410.56 g/mol. Its IUPAC name is methyl 5-[2-(9,10-diethylanthracen-2-yl)ethyl]-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 5-[2-(9,10-diethylanthracen-2-yl)ethyl]-2-methylbenzoate
PubChem CID159378092
Molecular FormulaC29H30O2
Molecular Weight410.56 g/mol
Exact Mass410.22
IUPAC Namemethyl 5-[2-(9,10-diethylanthracen-2-yl)ethyl]-2-methylbenzoate
SMILESCCc1c2ccccc2c(CC)c2cc(CCc3ccc(C)c(C(=O)OC)c3)ccc12
InChIInChI=1S/C29H30O2/c1-5-22-24-9-7-8-10-25(24)23(6-2)28-18-21(15-16-26(22)28)14-13-20-12-11-19(3)27(17-20)29(30)31-4/h7-12,15-18H,5-6,13-14H2,1-4H3
InChIKeyHVSQMQJRSMZDGT-UHFFFAOYSA-N
XLogP7.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.56
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-[3-ethyl-10-(5-methoxy-5-oxopentyl)anthracen-9-yl]pentanoate
CID 175944339
methyl 5-(bromomethyl)-2-methylbenzoate
CID 86212244
ethyl 5-(2-bromoethyl)-2-methylbenzoate
CID 19688473
methyl 5-[4-(hydroxymethyl)phenyl]-2-methylbenzoate
CID 172648616
3-(3-ethoxycarbonyl-4-methylphenyl)propanoic acid
CID 134633483
(3-methoxycarbonyl-4-methylphenyl)carbamic acid
CID 175178489
methyl 8-ethyl-6-oxo-5H-phenanthridine-4-carboxylate
CID 178050328
ethane;methane;methyl 2-methylbenzoate
CID 168902289
[2-[(4-methoxycarbonylphenyl)methylamino]-2-oxoethyl] 2,5-dimethylbenzoate
CID 8535459
[2-(benzylamino)-2-oxoethyl] 2,5-dimethylbenzoate
CID 2519930
methyl 2-(2-methylphenyl)-4-(3-oxopropyl)benzoate
CID 57234308
methyl 4-hydroxy-2-methyl-5-propanoylbenzoate
CID 13315616

Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-(9,10-diethylanthracen-2-yl)ethyl]-2-methylbenzoate?
The IUPAC name of methyl 5-[2-(9,10-diethylanthracen-2-yl)ethyl]-2-methylbenzoate (CID 159378092) is methyl 5-[2-(9,10-diethylanthracen-2-yl)ethyl]-2-methylbenzoate.
What is the SMILES notation for methyl 5-[2-(9,10-diethylanthracen-2-yl)ethyl]-2-methylbenzoate?
The canonical SMILES for methyl 5-[2-(9,10-diethylanthracen-2-yl)ethyl]-2-methylbenzoate is CCc1c2ccccc2c(CC)c2cc(CCc3ccc(C)c(C(=O)OC)c3)ccc12.
What is the InChIKey of methyl 5-[2-(9,10-diethylanthracen-2-yl)ethyl]-2-methylbenzoate?
The InChIKey is HVSQMQJRSMZDGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30O2/c1-5-22-24-9-7-8-10-25(24)23(6-2)28-18-21(15-16-26(22)28)14-13-20-12-11-19(3)27(17-20)29(30)31-4/h7-12,15-18H,5-6,13-14H2,1-4H3.
What are the key properties of methyl 5-[2-(9,10-diethylanthracen-2-yl)ethyl]-2-methylbenzoate?
methyl 5-[2-(9,10-diethylanthracen-2-yl)ethyl]-2-methylbenzoate has a molecular weight of 410.56 g/mol, XLogP of 7.00, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-(9,10-diethylanthracen-2-yl)ethyl]-2-methylbenzoate is sourced from PubChem (CID 159378092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).