methyl 4-[2-[2,5-bis[2-(diethylamino)ethoxy]-4-[2-(4-methoxycarbonylphenyl)ethynyl]phenyl]ethynyl]benzoate

C38H44N2O6 — CID 132606055

IUPACmethyl 4-[2-[2,5-bis[2-(diethylamino)ethoxy]-4-[2-(4-methoxycarbonylphenyl)ethynyl]phenyl]ethynyl]benzoate
SMILESCCN(CC)CCOc1cc(C#Cc2ccc(C(=O)OC)cc2)c(OCCN(CC)CC)cc1C#Cc1ccc(C(=O)OC)cc1
InChIInChI=1S/C38H44N2O6/c1-7-39(8-2)23-25-45-35-27-34(22-16-30-13-19-32(20-14-30)38(42)44-6)36(46-26-24-40(9-3)10-4)28-33(35)21-15-29-11-17-31(18-12-29)37(41)43-5/h11-14,17-20,27-28H,7-10,23-26H2,1-6H3
InChIKeyOTTYTOYCRYDCEK-UHFFFAOYSA-N
MW624.78 g/mol
LogP5.50
Rot. Bonds14

About methyl 4-[2-[2,5-bis[2-(diethylamino)ethoxy]-4-[2-(4-methoxycarbonylphenyl)ethynyl]phenyl]ethynyl]benzoate

methyl 4-[2-[2,5-bis[2-(diethylamino)ethoxy]-4-[2-(4-methoxycarbonylphenyl)ethynyl]phenyl]ethynyl]benzoate (PubChem CID 132606055) has the molecular formula C38H44N2O6 and a molecular weight of 624.78 g/mol. Its IUPAC name is methyl 4-[2-[2,5-bis[2-(diethylamino)ethoxy]-4-[2-(4-methoxycarbonylphenyl)ethynyl]phenyl]ethynyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[2,5-bis[2-(diethylamino)ethoxy]-4-[2-(4-methoxycarbonylphenyl)ethynyl]phenyl]ethynyl]benzoate
PubChem CID132606055
Molecular FormulaC38H44N2O6
Molecular Weight624.78 g/mol
Exact Mass624.32
IUPAC Namemethyl 4-[2-[2,5-bis[2-(diethylamino)ethoxy]-4-[2-(4-methoxycarbonylphenyl)ethynyl]phenyl]ethynyl]benzoate
SMILESCCN(CC)CCOc1cc(C#Cc2ccc(C(=O)OC)cc2)c(OCCN(CC)CC)cc1C#Cc1ccc(C(=O)OC)cc1
InChIInChI=1S/C38H44N2O6/c1-7-39(8-2)23-25-45-35-27-34(22-16-30-13-19-32(20-14-30)38(42)44-6)36(46-26-24-40(9-3)10-4)28-33(35)21-15-29-11-17-31(18-12-29)37(41)43-5/h11-14,17-20,27-28H,7-10,23-26H2,1-6H3
InChIKeyOTTYTOYCRYDCEK-UHFFFAOYSA-N
XLogP5.50
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.78
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 4-[2-[2,5-bis[2-(diethylamino)ethoxy]-4-[2-(4-methoxycarbonylphenyl)ethynyl]phenyl]ethynyl]benzoate with MolForge

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Related Compounds

6-(2-Dimethylamino-ethoxy)-2-phenyl-chromen-4-one
CID 14982949
2,7-Bis[2-(diethylamino)ethoxy]xanthen-9-one
CID 57401542
3,4-Bis[4-[2-(diethylamino)ethoxy]phenyl]chromen-2-one
CID 76314192
1,4-Bis(2-(diethylamino)ethoxy)anthracene-9,10-dione
CID 44361326
WV 835
CID 52432
2-(Diethylamino)ethyl 3-butoxybenzoate
CID 91051191
[4-[2-(Dimethylamino)ethoxy]-2-methyl-5-propan-2-ylphenyl] benzoate
CID 52433
Methyl 2-(2-dimethylaminoethoxy)-4'-fluoro-1,1'-biphenyl-4-carboxylate
CID 69037624
tert-butyl (2S)-2-[2-[2-[[2,6-difluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methoxy]-4-methylphenyl]ethynyl]morpholine-4-carboxylate
CID 154965117
2-Morpholin-4-ylethyl 3-(1-cyclohexyloxypropoxy)-4-(trifluoromethyl)benzoate
CID 171607776
2-Morpholin-4-ylethyl 4-fluoro-3-(1-prop-1-ynylcyclohexyl)oxybenzoate
CID 171607800
2-Morpholin-4-ylethyl 4-fluoro-3-(1-methylcyclohexyl)oxybenzoate
CID 171607835

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[2,5-bis[2-(diethylamino)ethoxy]-4-[2-(4-methoxycarbonylphenyl)ethynyl]phenyl]ethynyl]benzoate?
The IUPAC name of methyl 4-[2-[2,5-bis[2-(diethylamino)ethoxy]-4-[2-(4-methoxycarbonylphenyl)ethynyl]phenyl]ethynyl]benzoate (CID 132606055) is methyl 4-[2-[2,5-bis[2-(diethylamino)ethoxy]-4-[2-(4-methoxycarbonylphenyl)ethynyl]phenyl]ethynyl]benzoate.
What is the SMILES notation for methyl 4-[2-[2,5-bis[2-(diethylamino)ethoxy]-4-[2-(4-methoxycarbonylphenyl)ethynyl]phenyl]ethynyl]benzoate?
The canonical SMILES for methyl 4-[2-[2,5-bis[2-(diethylamino)ethoxy]-4-[2-(4-methoxycarbonylphenyl)ethynyl]phenyl]ethynyl]benzoate is CCN(CC)CCOc1cc(C#Cc2ccc(C(=O)OC)cc2)c(OCCN(CC)CC)cc1C#Cc1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[2-[2,5-bis[2-(diethylamino)ethoxy]-4-[2-(4-methoxycarbonylphenyl)ethynyl]phenyl]ethynyl]benzoate?
The InChIKey is OTTYTOYCRYDCEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44N2O6/c1-7-39(8-2)23-25-45-35-27-34(22-16-30-13-19-32(20-14-30)38(42)44-6)36(46-26-24-40(9-3)10-4)28-33(35)21-15-29-11-17-31(18-12-29)37(41)43-5/h11-14,17-20,27-28H,7-10,23-26H2,1-6H3.
What are the key properties of methyl 4-[2-[2,5-bis[2-(diethylamino)ethoxy]-4-[2-(4-methoxycarbonylphenyl)ethynyl]phenyl]ethynyl]benzoate?
methyl 4-[2-[2,5-bis[2-(diethylamino)ethoxy]-4-[2-(4-methoxycarbonylphenyl)ethynyl]phenyl]ethynyl]benzoate has a molecular weight of 624.78 g/mol, XLogP of 5.50, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[2,5-bis[2-(diethylamino)ethoxy]-4-[2-(4-methoxycarbonylphenyl)ethynyl]phenyl]ethynyl]benzoate is sourced from PubChem (CID 132606055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).