methyl 4-[[1-[2-[(4-methoxycarbonylnaphthalen-1-yl)methoxy]naphthalen-1-yl]naphthalen-2-yl]oxymethyl]naphthalene-1-carboxylate

C46H34O6 — CID 177253515

IUPACmethyl 4-[[1-[2-[(4-methoxycarbonylnaphthalen-1-yl)methoxy]naphthalen-1-yl]naphthalen-2-yl]oxymethyl]naphthalene-1-carboxylate
SMILESCOC(=O)c1ccc(COc2ccc3ccccc3c2-c2c(OCc3ccc(C(=O)OC)c4ccccc34)ccc3ccccc23)c2ccccc12
InChIInChI=1S/C46H34O6/c1-49-45(47)39-23-19-31(33-13-7-9-17-37(33)39)27-51-41-25-21-29-11-3-5-15-35(29)43(41)44-36-16-6-4-12-30(36)22-26-42(44)52-28-32-20-24-40(46(48)50-2)38-18-10-8-14-34(32)38/h3-26H,27-28H2,1-2H3
InChIKeyBMWICBQCLQNVCK-UHFFFAOYSA-N
MW682.77 g/mol
LogP10.70
Rot. Bonds9

About methyl 4-[[1-[2-[(4-methoxycarbonylnaphthalen-1-yl)methoxy]naphthalen-1-yl]naphthalen-2-yl]oxymethyl]naphthalene-1-carboxylate

methyl 4-[[1-[2-[(4-methoxycarbonylnaphthalen-1-yl)methoxy]naphthalen-1-yl]naphthalen-2-yl]oxymethyl]naphthalene-1-carboxylate (PubChem CID 177253515) has the molecular formula C46H34O6 and a molecular weight of 682.77 g/mol. Its IUPAC name is methyl 4-[[1-[2-[(4-methoxycarbonylnaphthalen-1-yl)methoxy]naphthalen-1-yl]naphthalen-2-yl]oxymethyl]naphthalene-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[1-[2-[(4-methoxycarbonylnaphthalen-1-yl)methoxy]naphthalen-1-yl]naphthalen-2-yl]oxymethyl]naphthalene-1-carboxylate
PubChem CID177253515
Molecular FormulaC46H34O6
Molecular Weight682.77 g/mol
Exact Mass682.24
IUPAC Namemethyl 4-[[1-[2-[(4-methoxycarbonylnaphthalen-1-yl)methoxy]naphthalen-1-yl]naphthalen-2-yl]oxymethyl]naphthalene-1-carboxylate
SMILESCOC(=O)c1ccc(COc2ccc3ccccc3c2-c2c(OCc3ccc(C(=O)OC)c4ccccc34)ccc3ccccc23)c2ccccc12
InChIInChI=1S/C46H34O6/c1-49-45(47)39-23-19-31(33-13-7-9-17-37(33)39)27-51-41-25-21-29-11-3-5-15-35(29)43(41)44-36-16-6-4-12-30(36)22-26-42(44)52-28-32-20-24-40(46(48)50-2)38-18-10-8-14-34(32)38/h3-26H,27-28H2,1-2H3
InChIKeyBMWICBQCLQNVCK-UHFFFAOYSA-N
XLogP10.70
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.77
LogP ≤ 510.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[1-[2-[(4-methoxycarbonylnaphthalen-1-yl)methoxy]naphthalen-1-yl]naphthalen-2-yl]oxymethyl]naphthalene-1-carboxylate with MolForge

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Related Compounds

methyl 1-[[1-[2-[(2-methoxycarbonylnaphthalen-1-yl)methoxy]naphthalen-1-yl]naphthalen-2-yl]oxymethyl]naphthalene-2-carboxylate
CID 177253516
2-[[1-[2-[(1-carboxynaphthalen-2-yl)methoxy]naphthalen-1-yl]naphthalen-2-yl]oxymethyl]naphthalene-1-carboxylic acid
CID 171648145
methyl 4-(aminomethyl)naphthalene-1-carboxylate;hydrochloride
CID 67187321
methyl 1-phenylmethoxybenzo[g]phenanthrene-4-carboxylate
CID 11090467
methyl 1-(4-methylphenyl)naphthalene-2-carboxylate
CID 139635247
methyl 1-methylnaphthalene-2-carboxylate
CID 13491498
methyl naphthalene-1-carboxylate;dihydrochloride
CID 141115110
methyl 1-acetyloxynaphthalene-2-carboxylate
CID 131865664
methyl 5-[[2-formyl-4-[[3-formyl-4-[(5-methoxycarbonylnaphthalen-1-yl)methoxy]phenyl]methyl]phenoxy]methyl]naphthalene-1-carboxylate
CID 87177710
methyl 1-aminonaphthalene-2-carboxylate
CID 18006268
methyl 2-[(2-methoxyphenoxy)methyl]benzoate
CID 82975589
sodium;hydride;methyl naphthalene-1-carboxylate
CID 173423630

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[1-[2-[(4-methoxycarbonylnaphthalen-1-yl)methoxy]naphthalen-1-yl]naphthalen-2-yl]oxymethyl]naphthalene-1-carboxylate?
The IUPAC name of methyl 4-[[1-[2-[(4-methoxycarbonylnaphthalen-1-yl)methoxy]naphthalen-1-yl]naphthalen-2-yl]oxymethyl]naphthalene-1-carboxylate (CID 177253515) is methyl 4-[[1-[2-[(4-methoxycarbonylnaphthalen-1-yl)methoxy]naphthalen-1-yl]naphthalen-2-yl]oxymethyl]naphthalene-1-carboxylate.
What is the SMILES notation for methyl 4-[[1-[2-[(4-methoxycarbonylnaphthalen-1-yl)methoxy]naphthalen-1-yl]naphthalen-2-yl]oxymethyl]naphthalene-1-carboxylate?
The canonical SMILES for methyl 4-[[1-[2-[(4-methoxycarbonylnaphthalen-1-yl)methoxy]naphthalen-1-yl]naphthalen-2-yl]oxymethyl]naphthalene-1-carboxylate is COC(=O)c1ccc(COc2ccc3ccccc3c2-c2c(OCc3ccc(C(=O)OC)c4ccccc34)ccc3ccccc23)c2ccccc12.
What is the InChIKey of methyl 4-[[1-[2-[(4-methoxycarbonylnaphthalen-1-yl)methoxy]naphthalen-1-yl]naphthalen-2-yl]oxymethyl]naphthalene-1-carboxylate?
The InChIKey is BMWICBQCLQNVCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H34O6/c1-49-45(47)39-23-19-31(33-13-7-9-17-37(33)39)27-51-41-25-21-29-11-3-5-15-35(29)43(41)44-36-16-6-4-12-30(36)22-26-42(44)52-28-32-20-24-40(46(48)50-2)38-18-10-8-14-34(32)38/h3-26H,27-28H2,1-2H3.
What are the key properties of methyl 4-[[1-[2-[(4-methoxycarbonylnaphthalen-1-yl)methoxy]naphthalen-1-yl]naphthalen-2-yl]oxymethyl]naphthalene-1-carboxylate?
methyl 4-[[1-[2-[(4-methoxycarbonylnaphthalen-1-yl)methoxy]naphthalen-1-yl]naphthalen-2-yl]oxymethyl]naphthalene-1-carboxylate has a molecular weight of 682.77 g/mol, XLogP of 10.70, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[1-[2-[(4-methoxycarbonylnaphthalen-1-yl)methoxy]naphthalen-1-yl]naphthalen-2-yl]oxymethyl]naphthalene-1-carboxylate is sourced from PubChem (CID 177253515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).