methyl 5-[[2-formyl-4-[[3-formyl-4-[(5-methoxycarbonylnaphthalen-1-yl)methoxy]phenyl]methyl]phenoxy]methyl]naphthalene-1-carboxylate

C41H32O8 — CID 87177710

IUPACmethyl 5-[[2-formyl-4-[[3-formyl-4-[(5-methoxycarbonylnaphthalen-1-yl)methoxy]phenyl]methyl]phenoxy]methyl]naphthalene-1-carboxylate
SMILESCOC(=O)c1cccc2c(COc3ccc(Cc4ccc(OCc5cccc6c(C(=O)OC)cccc56)c(C=O)c4)cc3C=O)cccc12
InChIInChI=1S/C41H32O8/c1-46-40(44)36-13-5-9-32-28(7-3-11-34(32)36)24-48-38-17-15-26(20-30(38)22-42)19-27-16-18-39(31(21-27)23-43)49-25-29-8-4-12-35-33(29)10-6-14-37(35)41(45)47-2/h3-18,20-23H,19,24-25H2,1-2H3
InChIKeyAOYRWVXBRKVZHO-UHFFFAOYSA-N
MW652.70 g/mol
LogP7.94
Rot. Bonds12

About methyl 5-[[2-formyl-4-[[3-formyl-4-[(5-methoxycarbonylnaphthalen-1-yl)methoxy]phenyl]methyl]phenoxy]methyl]naphthalene-1-carboxylate

methyl 5-[[2-formyl-4-[[3-formyl-4-[(5-methoxycarbonylnaphthalen-1-yl)methoxy]phenyl]methyl]phenoxy]methyl]naphthalene-1-carboxylate (PubChem CID 87177710) has the molecular formula C41H32O8 and a molecular weight of 652.70 g/mol. Its IUPAC name is methyl 5-[[2-formyl-4-[[3-formyl-4-[(5-methoxycarbonylnaphthalen-1-yl)methoxy]phenyl]methyl]phenoxy]methyl]naphthalene-1-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[2-formyl-4-[[3-formyl-4-[(5-methoxycarbonylnaphthalen-1-yl)methoxy]phenyl]methyl]phenoxy]methyl]naphthalene-1-carboxylate
PubChem CID87177710
Molecular FormulaC41H32O8
Molecular Weight652.70 g/mol
Exact Mass652.21
IUPAC Namemethyl 5-[[2-formyl-4-[[3-formyl-4-[(5-methoxycarbonylnaphthalen-1-yl)methoxy]phenyl]methyl]phenoxy]methyl]naphthalene-1-carboxylate
SMILESCOC(=O)c1cccc2c(COc3ccc(Cc4ccc(OCc5cccc6c(C(=O)OC)cccc56)c(C=O)c4)cc3C=O)cccc12
InChIInChI=1S/C41H32O8/c1-46-40(44)36-13-5-9-32-28(7-3-11-34(32)36)24-48-38-17-15-26(20-30(38)22-42)19-27-16-18-39(31(21-27)23-43)49-25-29-8-4-12-35-33(29)10-6-14-37(35)41(45)47-2/h3-18,20-23H,19,24-25H2,1-2H3
InChIKeyAOYRWVXBRKVZHO-UHFFFAOYSA-N
XLogP7.94
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.70
LogP ≤ 57.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[[1-[2-[(4-methoxycarbonylnaphthalen-1-yl)methoxy]naphthalen-1-yl]naphthalen-2-yl]oxymethyl]naphthalene-1-carboxylate
CID 177253515
4-[[4-[[4-[(4-carboxyphenyl)methoxy]-3-formylphenyl]methyl]-2-formylphenoxy]methyl]benzoic acid
CID 59154492
methyl 4-formylnaphthalene-1-carboxylate
CID 10330854
2-[(2,3-difluorophenyl)methoxy]-5-fluorobenzaldehyde
CID 107697829
2-[(4-chloro-2-formylphenoxy)methyl]benzoic acid
CID 143555960
methyl 2-[[4-[(2-methoxycarbonylphenoxy)methyl]phenyl]methoxy]benzoate
CID 14323673
methyl 2-ethoxy-3-(hydroxymethyl)benzoate
CID 118269212
methyl 2-[(2-methoxyphenoxy)methyl]benzoate
CID 82975589
methyl 2-(4-ethyl-2-formylphenyl)-3-methylsulfanylbenzoate
CID 174910956
methyl 3-[2-(2-formyl-4-methylphenoxy)acetyl]azulene-1-carboxylate
CID 11068444
methyl 2-(2-formylphenyl)-5-[(2-methylpropanoylamino)methyl]benzoate
CID 20631617
methyl 2-[(2-methylphenoxy)methyl]benzoate
CID 11043352

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[2-formyl-4-[[3-formyl-4-[(5-methoxycarbonylnaphthalen-1-yl)methoxy]phenyl]methyl]phenoxy]methyl]naphthalene-1-carboxylate?
The IUPAC name of methyl 5-[[2-formyl-4-[[3-formyl-4-[(5-methoxycarbonylnaphthalen-1-yl)methoxy]phenyl]methyl]phenoxy]methyl]naphthalene-1-carboxylate (CID 87177710) is methyl 5-[[2-formyl-4-[[3-formyl-4-[(5-methoxycarbonylnaphthalen-1-yl)methoxy]phenyl]methyl]phenoxy]methyl]naphthalene-1-carboxylate.
What is the SMILES notation for methyl 5-[[2-formyl-4-[[3-formyl-4-[(5-methoxycarbonylnaphthalen-1-yl)methoxy]phenyl]methyl]phenoxy]methyl]naphthalene-1-carboxylate?
The canonical SMILES for methyl 5-[[2-formyl-4-[[3-formyl-4-[(5-methoxycarbonylnaphthalen-1-yl)methoxy]phenyl]methyl]phenoxy]methyl]naphthalene-1-carboxylate is COC(=O)c1cccc2c(COc3ccc(Cc4ccc(OCc5cccc6c(C(=O)OC)cccc56)c(C=O)c4)cc3C=O)cccc12.
What is the InChIKey of methyl 5-[[2-formyl-4-[[3-formyl-4-[(5-methoxycarbonylnaphthalen-1-yl)methoxy]phenyl]methyl]phenoxy]methyl]naphthalene-1-carboxylate?
The InChIKey is AOYRWVXBRKVZHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H32O8/c1-46-40(44)36-13-5-9-32-28(7-3-11-34(32)36)24-48-38-17-15-26(20-30(38)22-42)19-27-16-18-39(31(21-27)23-43)49-25-29-8-4-12-35-33(29)10-6-14-37(35)41(45)47-2/h3-18,20-23H,19,24-25H2,1-2H3.
What are the key properties of methyl 5-[[2-formyl-4-[[3-formyl-4-[(5-methoxycarbonylnaphthalen-1-yl)methoxy]phenyl]methyl]phenoxy]methyl]naphthalene-1-carboxylate?
methyl 5-[[2-formyl-4-[[3-formyl-4-[(5-methoxycarbonylnaphthalen-1-yl)methoxy]phenyl]methyl]phenoxy]methyl]naphthalene-1-carboxylate has a molecular weight of 652.70 g/mol, XLogP of 7.94, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[2-formyl-4-[[3-formyl-4-[(5-methoxycarbonylnaphthalen-1-yl)methoxy]phenyl]methyl]phenoxy]methyl]naphthalene-1-carboxylate is sourced from PubChem (CID 87177710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).