(4-ethenylphenyl)methyl 3,4,5-tris[[4-[(2R)-2-methylbutoxy]phenyl]methoxy]benzoate

C52H62O8 — CID 101405378

IUPAC(4-ethenylphenyl)methyl 3,4,5-tris[[4-[(2R)-2-methylbutoxy]phenyl]methoxy]benzoate
SMILESC=Cc1ccc(COC(=O)c2cc(OCc3ccc(OC[C@H](C)CC)cc3)c(OCc3ccc(OC[C@H](C)CC)cc3)c(OCc3ccc(OC[C@H](C)CC)cc3)c2)cc1
InChIInChI=1S/C52H62O8/c1-8-37(5)30-54-46-22-16-42(17-23-46)33-57-49-28-45(52(53)60-36-41-14-12-40(11-4)13-15-41)29-50(58-34-43-18-24-47(25-19-43)55-31-38(6)9-2)51(49)59-35-44-20-26-48(27-21-44)56-32-39(7)10-3/h11-29,37-39H,4,8-10,30-36H2,1-3,5-7H3/t37-,38-,39-/m1/s1
InChIKeyKVRNRUBFQQDVDM-CCUSMBMVSA-N
MW815.06 g/mol
LogP12.70
Rot. Bonds25

About (4-ethenylphenyl)methyl 3,4,5-tris[[4-[(2R)-2-methylbutoxy]phenyl]methoxy]benzoate

(4-ethenylphenyl)methyl 3,4,5-tris[[4-[(2R)-2-methylbutoxy]phenyl]methoxy]benzoate (PubChem CID 101405378) has the molecular formula C52H62O8 and a molecular weight of 815.06 g/mol. Its IUPAC name is (4-ethenylphenyl)methyl 3,4,5-tris[[4-[(2R)-2-methylbutoxy]phenyl]methoxy]benzoate.

Molecular Properties

Compound Name(4-ethenylphenyl)methyl 3,4,5-tris[[4-[(2R)-2-methylbutoxy]phenyl]methoxy]benzoate
PubChem CID101405378
Molecular FormulaC52H62O8
Molecular Weight815.06 g/mol
Exact Mass814.44
IUPAC Name(4-ethenylphenyl)methyl 3,4,5-tris[[4-[(2R)-2-methylbutoxy]phenyl]methoxy]benzoate
SMILESC=Cc1ccc(COC(=O)c2cc(OCc3ccc(OC[C@H](C)CC)cc3)c(OCc3ccc(OC[C@H](C)CC)cc3)c(OCc3ccc(OC[C@H](C)CC)cc3)c2)cc1
InChIInChI=1S/C52H62O8/c1-8-37(5)30-54-46-22-16-42(17-23-46)33-57-49-28-45(52(53)60-36-41-14-12-40(11-4)13-15-41)29-50(58-34-43-18-24-47(25-19-43)55-31-38(6)9-2)51(49)59-35-44-20-26-48(27-21-44)56-32-39(7)10-3/h11-29,37-39H,4,8-10,30-36H2,1-3,5-7H3/t37-,38-,39-/m1/s1
InChIKeyKVRNRUBFQQDVDM-CCUSMBMVSA-N
XLogP12.70
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds25
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.06
LogP ≤ 512.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(4-ethenylphenyl)methyl 3,4,5-tris[(4-tetradecoxyphenyl)methoxy]benzoate
CID 100914145
(4-ethenylphenyl)methyl 4-ethoxycarbonyloxybenzoate
CID 122625881
bis[(4-ethenylphenyl)methyl] benzene-1,3-dicarboxylate
CID 71422704
(4-ethenylphenyl)methyl 3,4-bis[(3,4-didodecoxyphenyl)methoxy]benzoate
CID 100914134
(4-ethenylphenyl)methyl 4-(ethylamino)benzoate
CID 89090655
(4-ethenylphenyl) acetate;(4-ethenylphenyl)methyl acetate
CID 158634660
bis[(4-ethenylphenyl)methyl] 2,5-diacetylbenzene-1,4-dicarboxylate
CID 164789063
2-[4-(2-methylbutoxy)benzoyl]oxypropyl 4-(2-methylbutoxy)benzoate
CID 19742449
methyl 4-(2-methylbutoxy)benzoate
CID 18342003
benzyl 4-(3-amino-2-methylpropoxy)benzoate;hydrochloride
CID 175789859
6-amino-2-ethenyl-3,4-bis[(4-methoxyphenyl)methoxy]benzoic acid
CID 90127421
[4-(2-methylbutoxy)phenyl]methanamine
CID 62105657

Frequently Asked Questions

What is the IUPAC name of (4-ethenylphenyl)methyl 3,4,5-tris[[4-[(2R)-2-methylbutoxy]phenyl]methoxy]benzoate?
The IUPAC name of (4-ethenylphenyl)methyl 3,4,5-tris[[4-[(2R)-2-methylbutoxy]phenyl]methoxy]benzoate (CID 101405378) is (4-ethenylphenyl)methyl 3,4,5-tris[[4-[(2R)-2-methylbutoxy]phenyl]methoxy]benzoate.
What is the SMILES notation for (4-ethenylphenyl)methyl 3,4,5-tris[[4-[(2R)-2-methylbutoxy]phenyl]methoxy]benzoate?
The canonical SMILES for (4-ethenylphenyl)methyl 3,4,5-tris[[4-[(2R)-2-methylbutoxy]phenyl]methoxy]benzoate is C=Cc1ccc(COC(=O)c2cc(OCc3ccc(OC[C@H](C)CC)cc3)c(OCc3ccc(OC[C@H](C)CC)cc3)c(OCc3ccc(OC[C@H](C)CC)cc3)c2)cc1.
What is the InChIKey of (4-ethenylphenyl)methyl 3,4,5-tris[[4-[(2R)-2-methylbutoxy]phenyl]methoxy]benzoate?
The InChIKey is KVRNRUBFQQDVDM-CCUSMBMVSA-N. The full InChI is InChI=1S/C52H62O8/c1-8-37(5)30-54-46-22-16-42(17-23-46)33-57-49-28-45(52(53)60-36-41-14-12-40(11-4)13-15-41)29-50(58-34-43-18-24-47(25-19-43)55-31-38(6)9-2)51(49)59-35-44-20-26-48(27-21-44)56-32-39(7)10-3/h11-29,37-39H,4,8-10,30-36H2,1-3,5-7H3/t37-,38-,39-/m1/s1.
What are the key properties of (4-ethenylphenyl)methyl 3,4,5-tris[[4-[(2R)-2-methylbutoxy]phenyl]methoxy]benzoate?
(4-ethenylphenyl)methyl 3,4,5-tris[[4-[(2R)-2-methylbutoxy]phenyl]methoxy]benzoate has a molecular weight of 815.06 g/mol, XLogP of 12.70, 25 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethenylphenyl)methyl 3,4,5-tris[[4-[(2R)-2-methylbutoxy]phenyl]methoxy]benzoate is sourced from PubChem (CID 101405378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).