methyl 5-[3,5-bis[4-[2-(dimethylamino)ethoxy]-3-methoxycarbonylphenyl]phenyl]-2-[2-(dimethylamino)ethoxy]benzoate

C42H51N3O9 — CID 91970397

IUPACmethyl 5-[3,5-bis[4-[2-(dimethylamino)ethoxy]-3-methoxycarbonylphenyl]phenyl]-2-[2-(dimethylamino)ethoxy]benzoate
SMILESCOC(=O)c1cc(-c2cc(-c3ccc(OCCN(C)C)c(C(=O)OC)c3)cc(-c3ccc(OCCN(C)C)c(C(=O)OC)c3)c2)ccc1OCCN(C)C
InChIInChI=1S/C42H51N3O9/c1-43(2)16-19-52-37-13-10-28(25-34(37)40(46)49-7)31-22-32(29-11-14-38(53-20-17-44(3)4)35(26-29)41(47)50-8)24-33(23-31)30-12-15-39(54-21-18-45(5)6)36(27-30)42(48)51-9/h10-15,22-27H,16-21H2,1-9H3
InChIKeyFCDBIBBLNSLEAA-UHFFFAOYSA-N
MW741.88 g/mol
LogP5.87
Rot. Bonds18

About methyl 5-[3,5-bis[4-[2-(dimethylamino)ethoxy]-3-methoxycarbonylphenyl]phenyl]-2-[2-(dimethylamino)ethoxy]benzoate

methyl 5-[3,5-bis[4-[2-(dimethylamino)ethoxy]-3-methoxycarbonylphenyl]phenyl]-2-[2-(dimethylamino)ethoxy]benzoate (PubChem CID 91970397) has the molecular formula C42H51N3O9 and a molecular weight of 741.88 g/mol. Its IUPAC name is methyl 5-[3,5-bis[4-[2-(dimethylamino)ethoxy]-3-methoxycarbonylphenyl]phenyl]-2-[2-(dimethylamino)ethoxy]benzoate.

Molecular Properties

Compound Namemethyl 5-[3,5-bis[4-[2-(dimethylamino)ethoxy]-3-methoxycarbonylphenyl]phenyl]-2-[2-(dimethylamino)ethoxy]benzoate
PubChem CID91970397
Molecular FormulaC42H51N3O9
Molecular Weight741.88 g/mol
Exact Mass741.36
IUPAC Namemethyl 5-[3,5-bis[4-[2-(dimethylamino)ethoxy]-3-methoxycarbonylphenyl]phenyl]-2-[2-(dimethylamino)ethoxy]benzoate
SMILESCOC(=O)c1cc(-c2cc(-c3ccc(OCCN(C)C)c(C(=O)OC)c3)cc(-c3ccc(OCCN(C)C)c(C(=O)OC)c3)c2)ccc1OCCN(C)C
InChIInChI=1S/C42H51N3O9/c1-43(2)16-19-52-37-13-10-28(25-34(37)40(46)49-7)31-22-32(29-11-14-38(53-20-17-44(3)4)35(26-29)41(47)50-8)24-33(23-31)30-12-15-39(54-21-18-45(5)6)36(27-30)42(48)51-9/h10-15,22-27H,16-21H2,1-9H3
InChIKeyFCDBIBBLNSLEAA-UHFFFAOYSA-N
XLogP5.87
TPSA116.31 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500741.88
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl 5-[3,5-bis[4-[2-(dimethylamino)ethoxy]-3-methoxycarbonylphenyl]phenyl]-2-[2-(dimethylamino)ethoxy]benzoate with MolForge

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Related Compounds

methyl 2-amino-5-[4-[2-(dimethylamino)ethoxy]phenyl]benzoate
CID 82572923
3-(4-aminophenyl)-1-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]prop-2-en-1-one
CID 69217555
1-[2-[2-(dimethylamino)ethoxy]-5-phenylphenyl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 69217633
methyl 3-[2-(dimethylamino)ethoxy]-4-(4-fluorophenyl)benzoate
CID 69037624
methyl 2-[2-[2-(dimethylamino)ethoxy]ethoxy]benzoate;oxalic acid
CID 2936166
ethane;methyl 2-methoxy-5-(4-methylphenyl)benzoate
CID 143170462
dimethyl 3-[2-[2-(dimethylamino)ethoxy]-4-methoxyanilino]benzene-1,2-dicarboxylate
CID 58307247
1-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]-3-(2-ethoxyphenyl)prop-2-en-1-one
CID 69218165
methyl 4-[2-[4-[2-(dimethylamino)ethoxy]phenyl]ethyl]-2-methoxybenzoate
CID 171661674
methyl 5-chloro-2-(2-chloroethoxy)benzoate
CID 66846837
methyl 5-iodo-2-propoxybenzoate
CID 69136629
methyl 2-(3-hydroxypropoxy)-5-methylbenzoate
CID 110885047

Frequently Asked Questions

What is the IUPAC name of methyl 5-[3,5-bis[4-[2-(dimethylamino)ethoxy]-3-methoxycarbonylphenyl]phenyl]-2-[2-(dimethylamino)ethoxy]benzoate?
The IUPAC name of methyl 5-[3,5-bis[4-[2-(dimethylamino)ethoxy]-3-methoxycarbonylphenyl]phenyl]-2-[2-(dimethylamino)ethoxy]benzoate (CID 91970397) is methyl 5-[3,5-bis[4-[2-(dimethylamino)ethoxy]-3-methoxycarbonylphenyl]phenyl]-2-[2-(dimethylamino)ethoxy]benzoate.
What is the SMILES notation for methyl 5-[3,5-bis[4-[2-(dimethylamino)ethoxy]-3-methoxycarbonylphenyl]phenyl]-2-[2-(dimethylamino)ethoxy]benzoate?
The canonical SMILES for methyl 5-[3,5-bis[4-[2-(dimethylamino)ethoxy]-3-methoxycarbonylphenyl]phenyl]-2-[2-(dimethylamino)ethoxy]benzoate is COC(=O)c1cc(-c2cc(-c3ccc(OCCN(C)C)c(C(=O)OC)c3)cc(-c3ccc(OCCN(C)C)c(C(=O)OC)c3)c2)ccc1OCCN(C)C.
What is the InChIKey of methyl 5-[3,5-bis[4-[2-(dimethylamino)ethoxy]-3-methoxycarbonylphenyl]phenyl]-2-[2-(dimethylamino)ethoxy]benzoate?
The InChIKey is FCDBIBBLNSLEAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H51N3O9/c1-43(2)16-19-52-37-13-10-28(25-34(37)40(46)49-7)31-22-32(29-11-14-38(53-20-17-44(3)4)35(26-29)41(47)50-8)24-33(23-31)30-12-15-39(54-21-18-45(5)6)36(27-30)42(48)51-9/h10-15,22-27H,16-21H2,1-9H3.
What are the key properties of methyl 5-[3,5-bis[4-[2-(dimethylamino)ethoxy]-3-methoxycarbonylphenyl]phenyl]-2-[2-(dimethylamino)ethoxy]benzoate?
methyl 5-[3,5-bis[4-[2-(dimethylamino)ethoxy]-3-methoxycarbonylphenyl]phenyl]-2-[2-(dimethylamino)ethoxy]benzoate has a molecular weight of 741.88 g/mol, XLogP of 5.87, 18 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3,5-bis[4-[2-(dimethylamino)ethoxy]-3-methoxycarbonylphenyl]phenyl]-2-[2-(dimethylamino)ethoxy]benzoate is sourced from PubChem (CID 91970397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).