3,5-bis[[4-[4-(4-methoxyphenyl)naphthalen-1-yl]phenyl]methoxy]benzoate

C55H41O6- — CID 101386892

IUPAC3,5-bis[[4-[4-(4-methoxyphenyl)naphthalen-1-yl]phenyl]methoxy]benzoate
SMILESCOc1ccc(-c2ccc(-c3ccc(COc4cc(OCc5ccc(-c6ccc(-c7ccc(OC)cc7)c7ccccc67)cc5)cc(C(=O)[O-])c4)cc3)c3ccccc23)cc1
InChIInChI=1S/C55H42O6/c1-58-43-23-19-40(20-24-43)49-29-27-47(51-7-3-5-9-53(49)51)38-15-11-36(12-16-38)34-60-45-31-42(55(56)57)32-46(33-45)61-35-37-13-17-39(18-14-37)48-28-30-50(54-10-6-4-8-52(48)54)41-21-25-44(59-2)26-22-41/h3-33H,34-35H2,1-2H3,(H,56,57)/p-1
InChIKeyULZJQQBKPBPOMF-UHFFFAOYSA-M
MW797.93 g/mol
LogP12.20
Rot. Bonds13

About 3,5-bis[[4-[4-(4-methoxyphenyl)naphthalen-1-yl]phenyl]methoxy]benzoate

3,5-bis[[4-[4-(4-methoxyphenyl)naphthalen-1-yl]phenyl]methoxy]benzoate (PubChem CID 101386892) has the molecular formula C55H41O6- and a molecular weight of 797.93 g/mol. Its IUPAC name is 3,5-bis[[4-[4-(4-methoxyphenyl)naphthalen-1-yl]phenyl]methoxy]benzoate.

Molecular Properties

Compound Name3,5-bis[[4-[4-(4-methoxyphenyl)naphthalen-1-yl]phenyl]methoxy]benzoate
PubChem CID101386892
Molecular FormulaC55H41O6-
Molecular Weight797.93 g/mol
Exact Mass797.29
IUPAC Name3,5-bis[[4-[4-(4-methoxyphenyl)naphthalen-1-yl]phenyl]methoxy]benzoate
SMILESCOc1ccc(-c2ccc(-c3ccc(COc4cc(OCc5ccc(-c6ccc(-c7ccc(OC)cc7)c7ccccc67)cc5)cc(C(=O)[O-])c4)cc3)c3ccccc23)cc1
InChIInChI=1S/C55H42O6/c1-58-43-23-19-40(20-24-43)49-29-27-47(51-7-3-5-9-53(49)51)38-15-11-36(12-16-38)34-60-45-31-42(55(56)57)32-46(33-45)61-35-37-13-17-39(18-14-37)48-28-30-50(54-10-6-4-8-52(48)54)41-21-25-44(59-2)26-22-41/h3-33H,34-35H2,1-2H3,(H,56,57)/p-1
InChIKeyULZJQQBKPBPOMF-UHFFFAOYSA-M
XLogP12.20
TPSA77.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.93
LogP ≤ 512.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3,5-bis(phenylmethoxy)benzoate
CID 6986896
1-[4-[4-[(4-methoxyphenyl)methoxy]phenyl]phenyl]ethanone
CID 14597431
2-(4-methoxyphenyl)-1-(4-phenylmethoxyphenyl)ethanone
CID 18923783
4-[(3,5-dimethoxyphenoxy)methyl]benzoic acid
CID 43238029
1-[4-[(4-methoxyphenyl)methoxy]phenyl]butan-1-one
CID 134129695
2-bromo-4-methoxy-1-(4-phenylmethoxyphenyl)benzene
CID 91451800
1-methoxy-4-[(4-phenylmethoxyphenoxy)methyl]benzene
CID 12029541
3-methoxy-5-[(4-methoxyphenyl)methoxy]-4-phenylmethoxybenzamide
CID 126484008
lithium 3,5-dimethoxybenzoate
CID 19205782
2-ethoxy-4-methoxy-1-[4-[(4-methoxyphenyl)methoxy]phenyl]benzene
CID 170021293
4-[(3,4-dimethylphenoxy)methyl]benzoate
CID 4053070
1-[2,4-bis[(4-methoxyphenyl)methoxy]phenyl]ethanone
CID 11280801

Frequently Asked Questions

What is the IUPAC name of 3,5-bis[[4-[4-(4-methoxyphenyl)naphthalen-1-yl]phenyl]methoxy]benzoate?
The IUPAC name of 3,5-bis[[4-[4-(4-methoxyphenyl)naphthalen-1-yl]phenyl]methoxy]benzoate (CID 101386892) is 3,5-bis[[4-[4-(4-methoxyphenyl)naphthalen-1-yl]phenyl]methoxy]benzoate.
What is the SMILES notation for 3,5-bis[[4-[4-(4-methoxyphenyl)naphthalen-1-yl]phenyl]methoxy]benzoate?
The canonical SMILES for 3,5-bis[[4-[4-(4-methoxyphenyl)naphthalen-1-yl]phenyl]methoxy]benzoate is COc1ccc(-c2ccc(-c3ccc(COc4cc(OCc5ccc(-c6ccc(-c7ccc(OC)cc7)c7ccccc67)cc5)cc(C(=O)[O-])c4)cc3)c3ccccc23)cc1.
What is the InChIKey of 3,5-bis[[4-[4-(4-methoxyphenyl)naphthalen-1-yl]phenyl]methoxy]benzoate?
The InChIKey is ULZJQQBKPBPOMF-UHFFFAOYSA-M. The full InChI is InChI=1S/C55H42O6/c1-58-43-23-19-40(20-24-43)49-29-27-47(51-7-3-5-9-53(49)51)38-15-11-36(12-16-38)34-60-45-31-42(55(56)57)32-46(33-45)61-35-37-13-17-39(18-14-37)48-28-30-50(54-10-6-4-8-52(48)54)41-21-25-44(59-2)26-22-41/h3-33H,34-35H2,1-2H3,(H,56,57)/p-1.
What are the key properties of 3,5-bis[[4-[4-(4-methoxyphenyl)naphthalen-1-yl]phenyl]methoxy]benzoate?
3,5-bis[[4-[4-(4-methoxyphenyl)naphthalen-1-yl]phenyl]methoxy]benzoate has a molecular weight of 797.93 g/mol, XLogP of 12.20, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis[[4-[4-(4-methoxyphenyl)naphthalen-1-yl]phenyl]methoxy]benzoate is sourced from PubChem (CID 101386892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).