[3,5-bis[[3,5-bis[(4-benzoylphenyl)methoxy]phenyl]methoxy]phenyl]methyl naphthalene-2-carboxylate

C88H66O12 — CID 101399905

IUPAC[3,5-bis[[3,5-bis[(4-benzoylphenyl)methoxy]phenyl]methoxy]phenyl]methyl naphthalene-2-carboxylate
SMILESO=C(OCc1cc(OCc2cc(OCc3ccc(C(=O)c4ccccc4)cc3)cc(OCc3ccc(C(=O)c4ccccc4)cc3)c2)cc(OCc2cc(OCc3ccc(C(=O)c4ccccc4)cc3)cc(OCc3ccc(C(=O)c4ccccc4)cc3)c2)c1)c1ccc2ccccc2c1
InChIInChI=1S/C88H66O12/c89-84(68-16-5-1-6-17-68)72-33-25-60(26-34-72)53-94-78-43-64(44-79(50-78)95-54-61-27-35-73(36-28-61)85(90)69-18-7-2-8-19-69)57-98-82-47-66(59-100-88(93)77-42-41-67-15-13-14-24-76(67)49-77)48-83(52-82)99-58-65-45-80(96-55-62-29-37-74(38-30-62)86(91)70-20-9-3-10-21-70)51-81(46-65)97-56-63-31-39-75(40-32-63)87(92)71-22-11-4-12-23-71/h1-52H,53-59H2
InChIKeyBOZCQCAWBHSPHX-UHFFFAOYSA-N
MW1315.48 g/mol
LogP18.59
Rot. Bonds29

About [3,5-bis[[3,5-bis[(4-benzoylphenyl)methoxy]phenyl]methoxy]phenyl]methyl naphthalene-2-carboxylate

[3,5-bis[[3,5-bis[(4-benzoylphenyl)methoxy]phenyl]methoxy]phenyl]methyl naphthalene-2-carboxylate (PubChem CID 101399905) has the molecular formula C88H66O12 and a molecular weight of 1315.48 g/mol. Its IUPAC name is [3,5-bis[[3,5-bis[(4-benzoylphenyl)methoxy]phenyl]methoxy]phenyl]methyl naphthalene-2-carboxylate.

Molecular Properties

Compound Name[3,5-bis[[3,5-bis[(4-benzoylphenyl)methoxy]phenyl]methoxy]phenyl]methyl naphthalene-2-carboxylate
PubChem CID101399905
Molecular FormulaC88H66O12
Molecular Weight1315.48 g/mol
Exact Mass1314.46
IUPAC Name[3,5-bis[[3,5-bis[(4-benzoylphenyl)methoxy]phenyl]methoxy]phenyl]methyl naphthalene-2-carboxylate
SMILESO=C(OCc1cc(OCc2cc(OCc3ccc(C(=O)c4ccccc4)cc3)cc(OCc3ccc(C(=O)c4ccccc4)cc3)c2)cc(OCc2cc(OCc3ccc(C(=O)c4ccccc4)cc3)cc(OCc3ccc(C(=O)c4ccccc4)cc3)c2)c1)c1ccc2ccccc2c1
InChIInChI=1S/C88H66O12/c89-84(68-16-5-1-6-17-68)72-33-25-60(26-34-72)53-94-78-43-64(44-79(50-78)95-54-61-27-35-73(36-28-61)85(90)69-18-7-2-8-19-69)57-98-82-47-66(59-100-88(93)77-42-41-67-15-13-14-24-76(67)49-77)48-83(52-82)99-58-65-45-80(96-55-62-29-37-74(38-30-62)86(91)70-20-9-3-10-21-70)51-81(46-65)97-56-63-31-39-75(40-32-63)87(92)71-22-11-4-12-23-71/h1-52H,53-59H2
InChIKeyBOZCQCAWBHSPHX-UHFFFAOYSA-N
XLogP18.59
TPSA149.96 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds29
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001315.48
LogP ≤ 518.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Related Compounds

[4-(naphthalen-2-ylmethoxy)phenyl]-phenylmethanone
CID 18956599
[4-(phenoxymethyl)phenyl]-phenylmethanone
CID 1262878
1,2-bis[4-[[3,5-bis[[3,5-bis(naphthalen-2-ylmethoxy)phenyl]methoxy]phenyl]methoxy]phenyl]ethane-1,2-dione
CID 102382632
(4-nitrophenyl)methyl naphthalene-2-carboxylate
CID 2507538
methyl acetate;[4-(naphthalen-2-ylmethoxy)phenyl]-phenylmethanone
CID 172781894
benzyl 3,5-bis(phenylmethoxy)benzoate;3,5-dihydroxybenzoic acid
CID 158844750
3,5-bis(naphthalen-2-ylmethoxy)benzoic acid
CID 170676127
(3-hydroxy-5-phenylmethoxyphenyl)-phenylmethanone
CID 71119902
naphthalen-2-yl(phenyl)(113C)methanone
CID 101359138
[3,5-bis(3-hydroxypropoxy)phenyl]methyl benzoate
CID 68504536
(3,4,5-trimethoxyphenyl)methyl naphthalene-2-carboxylate
CID 9244590
naphthalen-2-ylmethyl 3-methylbenzoate
CID 976134

Frequently Asked Questions

What is the IUPAC name of [3,5-bis[[3,5-bis[(4-benzoylphenyl)methoxy]phenyl]methoxy]phenyl]methyl naphthalene-2-carboxylate?
The IUPAC name of [3,5-bis[[3,5-bis[(4-benzoylphenyl)methoxy]phenyl]methoxy]phenyl]methyl naphthalene-2-carboxylate (CID 101399905) is [3,5-bis[[3,5-bis[(4-benzoylphenyl)methoxy]phenyl]methoxy]phenyl]methyl naphthalene-2-carboxylate.
What is the SMILES notation for [3,5-bis[[3,5-bis[(4-benzoylphenyl)methoxy]phenyl]methoxy]phenyl]methyl naphthalene-2-carboxylate?
The canonical SMILES for [3,5-bis[[3,5-bis[(4-benzoylphenyl)methoxy]phenyl]methoxy]phenyl]methyl naphthalene-2-carboxylate is O=C(OCc1cc(OCc2cc(OCc3ccc(C(=O)c4ccccc4)cc3)cc(OCc3ccc(C(=O)c4ccccc4)cc3)c2)cc(OCc2cc(OCc3ccc(C(=O)c4ccccc4)cc3)cc(OCc3ccc(C(=O)c4ccccc4)cc3)c2)c1)c1ccc2ccccc2c1.
What is the InChIKey of [3,5-bis[[3,5-bis[(4-benzoylphenyl)methoxy]phenyl]methoxy]phenyl]methyl naphthalene-2-carboxylate?
The InChIKey is BOZCQCAWBHSPHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H66O12/c89-84(68-16-5-1-6-17-68)72-33-25-60(26-34-72)53-94-78-43-64(44-79(50-78)95-54-61-27-35-73(36-28-61)85(90)69-18-7-2-8-19-69)57-98-82-47-66(59-100-88(93)77-42-41-67-15-13-14-24-76(67)49-77)48-83(52-82)99-58-65-45-80(96-55-62-29-37-74(38-30-62)86(91)70-20-9-3-10-21-70)51-81(46-65)97-56-63-31-39-75(40-32-63)87(92)71-22-11-4-12-23-71/h1-52H,53-59H2.
What are the key properties of [3,5-bis[[3,5-bis[(4-benzoylphenyl)methoxy]phenyl]methoxy]phenyl]methyl naphthalene-2-carboxylate?
[3,5-bis[[3,5-bis[(4-benzoylphenyl)methoxy]phenyl]methoxy]phenyl]methyl naphthalene-2-carboxylate has a molecular weight of 1315.48 g/mol, XLogP of 18.59, 29 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis[[3,5-bis[(4-benzoylphenyl)methoxy]phenyl]methoxy]phenyl]methyl naphthalene-2-carboxylate is sourced from PubChem (CID 101399905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).