methyl 2-[2-formyl-4-[[3-[[3-[[3-formyl-4-(2-methoxy-2-oxoethoxy)-5-methylphenyl]methyl]-2-(2-methoxy-2-oxoethoxy)-5-methylphenyl]methyl]-2-(2-methoxy-2-oxoethoxy)-5-methylphenyl]methyl]-6-methylphenoxy]acetate

C45H48O14 — CID 87221822

IUPACmethyl 2-[2-formyl-4-[[3-[[3-[[3-formyl-4-(2-methoxy-2-oxoethoxy)-5-methylphenyl]methyl]-2-(2-methoxy-2-oxoethoxy)-5-methylphenyl]methyl]-2-(2-methoxy-2-oxoethoxy)-5-methylphenyl]methyl]-6-methylphenoxy]acetate
SMILESCOC(=O)COc1c(C)cc(Cc2cc(C)cc(Cc3cc(C)cc(Cc4cc(C)c(OCC(=O)OC)c(C=O)c4)c3OCC(=O)OC)c2OCC(=O)OC)cc1C=O
InChIInChI=1S/C45H48O14/c1-26-9-32(15-30-13-28(3)42(36(17-30)20-46)56-22-38(48)52-5)44(58-24-40(50)54-7)34(11-26)19-35-12-27(2)10-33(45(35)59-25-41(51)55-8)16-31-14-29(4)43(37(18-31)21-47)57-23-39(49)53-6/h9-14,17-18,20-21H,15-16,19,22-25H2,1-8H3
InChIKeySOHAWYSSZLHGGV-UHFFFAOYSA-N
MW812.86 g/mol
LogP5.52
Rot. Bonds20

About methyl 2-[2-formyl-4-[[3-[[3-[[3-formyl-4-(2-methoxy-2-oxoethoxy)-5-methylphenyl]methyl]-2-(2-methoxy-2-oxoethoxy)-5-methylphenyl]methyl]-2-(2-methoxy-2-oxoethoxy)-5-methylphenyl]methyl]-6-methylphenoxy]acetate

methyl 2-[2-formyl-4-[[3-[[3-[[3-formyl-4-(2-methoxy-2-oxoethoxy)-5-methylphenyl]methyl]-2-(2-methoxy-2-oxoethoxy)-5-methylphenyl]methyl]-2-(2-methoxy-2-oxoethoxy)-5-methylphenyl]methyl]-6-methylphenoxy]acetate (PubChem CID 87221822) has the molecular formula C45H48O14 and a molecular weight of 812.86 g/mol. Its IUPAC name is methyl 2-[2-formyl-4-[[3-[[3-[[3-formyl-4-(2-methoxy-2-oxoethoxy)-5-methylphenyl]methyl]-2-(2-methoxy-2-oxoethoxy)-5-methylphenyl]methyl]-2-(2-methoxy-2-oxoethoxy)-5-methylphenyl]methyl]-6-methylphenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[2-formyl-4-[[3-[[3-[[3-formyl-4-(2-methoxy-2-oxoethoxy)-5-methylphenyl]methyl]-2-(2-methoxy-2-oxoethoxy)-5-methylphenyl]methyl]-2-(2-methoxy-2-oxoethoxy)-5-methylphenyl]methyl]-6-methylphenoxy]acetate
PubChem CID87221822
Molecular FormulaC45H48O14
Molecular Weight812.86 g/mol
Exact Mass812.30
IUPAC Namemethyl 2-[2-formyl-4-[[3-[[3-[[3-formyl-4-(2-methoxy-2-oxoethoxy)-5-methylphenyl]methyl]-2-(2-methoxy-2-oxoethoxy)-5-methylphenyl]methyl]-2-(2-methoxy-2-oxoethoxy)-5-methylphenyl]methyl]-6-methylphenoxy]acetate
SMILESCOC(=O)COc1c(C)cc(Cc2cc(C)cc(Cc3cc(C)cc(Cc4cc(C)c(OCC(=O)OC)c(C=O)c4)c3OCC(=O)OC)c2OCC(=O)OC)cc1C=O
InChIInChI=1S/C45H48O14/c1-26-9-32(15-30-13-28(3)42(36(17-30)20-46)56-22-38(48)52-5)44(58-24-40(50)54-7)34(11-26)19-35-12-27(2)10-33(45(35)59-25-41(51)55-8)16-31-14-29(4)43(37(18-31)21-47)57-23-39(49)53-6/h9-14,17-18,20-21H,15-16,19,22-25H2,1-8H3
InChIKeySOHAWYSSZLHGGV-UHFFFAOYSA-N
XLogP5.52
TPSA176.26 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500812.86
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze methyl 2-[2-formyl-4-[[3-[[3-[[3-formyl-4-(2-methoxy-2-oxoethoxy)-5-methylphenyl]methyl]-2-(2-methoxy-2-oxoethoxy)-5-methylphenyl]methyl]-2-(2-methoxy-2-oxoethoxy)-5-methylphenyl]methyl]-6-methylphenoxy]acetate with MolForge

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Related Compounds

Sodium ionophore X
CID 2724889
Methyl 5-{6-ethoxy-1-[4-methoxy-3-(methoxycarbonyl)-5-methylphenyl]-6-oxohex-1-en-1-yl}-2-methoxy-3-methylbenzoate
CID 503121
2-[3-[3-(2-Ethyl-5-hydroxy-4-phenylphenoxy)propoxy]-2-propylphenoxy]benzoic acid
CID 10768457
Methyl 3-[[2-[4-[2-(2-azidoethoxy)ethoxy]phenyl]-4-oxochromen-3-yl]oxymethyl]benzoate
CID 89784839
Methyl 3-[[2-[4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]phenyl]-4-oxochromen-3-yl]oxymethyl]benzoate
CID 117777883
Propyl 6,6-bis[3-methyl-4-methoxy-5-(methoxycarbonyl)phenyl]hex-5-enoate
CID 503124
benzyl {[3-(2-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}acetate
CID 1182909
6-Methyl-2-[4-[2-[2-[2-[2-[2-[4-(6-methyl-4-oxochromen-2-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]chromen-4-one
CID 44248179
7-Methyl-2-[4-[2-[2-[2-[2-[2-[4-(7-methyl-4-oxochromen-2-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]chromen-4-one
CID 44248180
6-Methyl-2-[4-[2-[2-[2-[2-[2-[2-[4-(6-methyl-4-oxochromen-2-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]chromen-4-one
CID 44248432
7-Methyl-2-[4-[2-[2-[2-[2-[2-[2-[4-(7-methyl-4-oxochromen-2-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]chromen-4-one
CID 44248546
Methyl 3-[[2-(4-hex-5-ynoxyphenyl)-4-oxochromen-3-yl]oxymethyl]benzoate
CID 164627916

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-formyl-4-[[3-[[3-[[3-formyl-4-(2-methoxy-2-oxoethoxy)-5-methylphenyl]methyl]-2-(2-methoxy-2-oxoethoxy)-5-methylphenyl]methyl]-2-(2-methoxy-2-oxoethoxy)-5-methylphenyl]methyl]-6-methylphenoxy]acetate?
The IUPAC name of methyl 2-[2-formyl-4-[[3-[[3-[[3-formyl-4-(2-methoxy-2-oxoethoxy)-5-methylphenyl]methyl]-2-(2-methoxy-2-oxoethoxy)-5-methylphenyl]methyl]-2-(2-methoxy-2-oxoethoxy)-5-methylphenyl]methyl]-6-methylphenoxy]acetate (CID 87221822) is methyl 2-[2-formyl-4-[[3-[[3-[[3-formyl-4-(2-methoxy-2-oxoethoxy)-5-methylphenyl]methyl]-2-(2-methoxy-2-oxoethoxy)-5-methylphenyl]methyl]-2-(2-methoxy-2-oxoethoxy)-5-methylphenyl]methyl]-6-methylphenoxy]acetate.
What is the SMILES notation for methyl 2-[2-formyl-4-[[3-[[3-[[3-formyl-4-(2-methoxy-2-oxoethoxy)-5-methylphenyl]methyl]-2-(2-methoxy-2-oxoethoxy)-5-methylphenyl]methyl]-2-(2-methoxy-2-oxoethoxy)-5-methylphenyl]methyl]-6-methylphenoxy]acetate?
The canonical SMILES for methyl 2-[2-formyl-4-[[3-[[3-[[3-formyl-4-(2-methoxy-2-oxoethoxy)-5-methylphenyl]methyl]-2-(2-methoxy-2-oxoethoxy)-5-methylphenyl]methyl]-2-(2-methoxy-2-oxoethoxy)-5-methylphenyl]methyl]-6-methylphenoxy]acetate is COC(=O)COc1c(C)cc(Cc2cc(C)cc(Cc3cc(C)cc(Cc4cc(C)c(OCC(=O)OC)c(C=O)c4)c3OCC(=O)OC)c2OCC(=O)OC)cc1C=O.
What is the InChIKey of methyl 2-[2-formyl-4-[[3-[[3-[[3-formyl-4-(2-methoxy-2-oxoethoxy)-5-methylphenyl]methyl]-2-(2-methoxy-2-oxoethoxy)-5-methylphenyl]methyl]-2-(2-methoxy-2-oxoethoxy)-5-methylphenyl]methyl]-6-methylphenoxy]acetate?
The InChIKey is SOHAWYSSZLHGGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H48O14/c1-26-9-32(15-30-13-28(3)42(36(17-30)20-46)56-22-38(48)52-5)44(58-24-40(50)54-7)34(11-26)19-35-12-27(2)10-33(45(35)59-25-41(51)55-8)16-31-14-29(4)43(37(18-31)21-47)57-23-39(49)53-6/h9-14,17-18,20-21H,15-16,19,22-25H2,1-8H3.
What are the key properties of methyl 2-[2-formyl-4-[[3-[[3-[[3-formyl-4-(2-methoxy-2-oxoethoxy)-5-methylphenyl]methyl]-2-(2-methoxy-2-oxoethoxy)-5-methylphenyl]methyl]-2-(2-methoxy-2-oxoethoxy)-5-methylphenyl]methyl]-6-methylphenoxy]acetate?
methyl 2-[2-formyl-4-[[3-[[3-[[3-formyl-4-(2-methoxy-2-oxoethoxy)-5-methylphenyl]methyl]-2-(2-methoxy-2-oxoethoxy)-5-methylphenyl]methyl]-2-(2-methoxy-2-oxoethoxy)-5-methylphenyl]methyl]-6-methylphenoxy]acetate has a molecular weight of 812.86 g/mol, XLogP of 5.52, 20 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-formyl-4-[[3-[[3-[[3-formyl-4-(2-methoxy-2-oxoethoxy)-5-methylphenyl]methyl]-2-(2-methoxy-2-oxoethoxy)-5-methylphenyl]methyl]-2-(2-methoxy-2-oxoethoxy)-5-methylphenyl]methyl]-6-methylphenoxy]acetate is sourced from PubChem (CID 87221822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).