[4-[4-[2-[4-[4-(2,5-dimethoxy-4-phenylmethoxybenzoyl)oxybenzoyl]oxyphenyl]ethynyl]phenoxy]carbonylphenyl] 2,5-dimethoxy-4-(phenoxymethyl)benzoate

C60H46O14 — CID 59518543

IUPAC[4-[4-[2-[4-[4-(2,5-dimethoxy-4-phenylmethoxybenzoyl)oxybenzoyl]oxyphenyl]ethynyl]phenoxy]carbonylphenyl] 2,5-dimethoxy-4-(phenoxymethyl)benzoate
SMILESCOc1cc(C(=O)Oc2ccc(C(=O)Oc3ccc(C#Cc4ccc(OC(=O)c5ccc(OC(=O)c6cc(OC)c(OCc7ccccc7)cc6OC)cc5)cc4)cc3)cc2)c(OC)cc1COc1ccccc1
InChIInChI=1S/C60H46O14/c1-65-52-34-50(53(66-2)33-44(52)38-69-45-13-9-6-10-14-45)59(63)73-48-29-21-42(22-30-48)57(61)71-46-25-17-39(18-26-46)15-16-40-19-27-47(28-20-40)72-58(62)43-23-31-49(32-24-43)74-60(64)51-35-55(68-4)56(36-54(51)67-3)70-37-41-11-7-5-8-12-41/h5-14,17-36H,37-38H2,1-4H3
InChIKeyJTAUDHFVVQDRSL-UHFFFAOYSA-N
MW991.01 g/mol
LogP11.16
Rot. Bonds18

About [4-[4-[2-[4-[4-(2,5-dimethoxy-4-phenylmethoxybenzoyl)oxybenzoyl]oxyphenyl]ethynyl]phenoxy]carbonylphenyl] 2,5-dimethoxy-4-(phenoxymethyl)benzoate

[4-[4-[2-[4-[4-(2,5-dimethoxy-4-phenylmethoxybenzoyl)oxybenzoyl]oxyphenyl]ethynyl]phenoxy]carbonylphenyl] 2,5-dimethoxy-4-(phenoxymethyl)benzoate (PubChem CID 59518543) has the molecular formula C60H46O14 and a molecular weight of 991.01 g/mol. Its IUPAC name is [4-[4-[2-[4-[4-(2,5-dimethoxy-4-phenylmethoxybenzoyl)oxybenzoyl]oxyphenyl]ethynyl]phenoxy]carbonylphenyl] 2,5-dimethoxy-4-(phenoxymethyl)benzoate.

Molecular Properties

Compound Name[4-[4-[2-[4-[4-(2,5-dimethoxy-4-phenylmethoxybenzoyl)oxybenzoyl]oxyphenyl]ethynyl]phenoxy]carbonylphenyl] 2,5-dimethoxy-4-(phenoxymethyl)benzoate
PubChem CID59518543
Molecular FormulaC60H46O14
Molecular Weight991.01 g/mol
Exact Mass990.29
IUPAC Name[4-[4-[2-[4-[4-(2,5-dimethoxy-4-phenylmethoxybenzoyl)oxybenzoyl]oxyphenyl]ethynyl]phenoxy]carbonylphenyl] 2,5-dimethoxy-4-(phenoxymethyl)benzoate
SMILESCOc1cc(C(=O)Oc2ccc(C(=O)Oc3ccc(C#Cc4ccc(OC(=O)c5ccc(OC(=O)c6cc(OC)c(OCc7ccccc7)cc6OC)cc5)cc4)cc3)cc2)c(OC)cc1COc1ccccc1
InChIInChI=1S/C60H46O14/c1-65-52-34-50(53(66-2)33-44(52)38-69-45-13-9-6-10-14-45)59(63)73-48-29-21-42(22-30-48)57(61)71-46-25-17-39(18-26-46)15-16-40-19-27-47(28-20-40)72-58(62)43-23-31-49(32-24-43)74-60(64)51-35-55(68-4)56(36-54(51)67-3)70-37-41-11-7-5-8-12-41/h5-14,17-36H,37-38H2,1-4H3
InChIKeyJTAUDHFVVQDRSL-UHFFFAOYSA-N
XLogP11.16
TPSA160.58 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500991.01
LogP ≤ 511.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

[4-[4-[4-[4-[4-(2,5-dimethoxy-4-phenylmethoxybenzoyl)oxyphenyl]benzoyl]oxyphenoxy]carbonylphenyl]phenyl] 2,5-dimethoxy-4-phenylmethoxybenzoate
CID 59769008
methane;[4-[4-[4-[4-(2,4,5-trimethoxybenzoyl)oxybenzoyl]oxyphenyl]phenoxy]carbonylphenyl] 2,4,5-trimethoxybenzoate
CID 159446453
(4-phenoxycarbonylphenyl) 4-(2-phenylethynyl)benzoate
CID 20724320
(4-phenylmethoxyphenyl) 2,6-dimethoxybenzoate
CID 16644851
methyl 5-methoxy-2-(methoxymethoxy)-4-phenylmethoxybenzoate
CID 10936482
(4-acetylphenyl) 2,4,5-trimethoxybenzoate;ethylbenzene;bis(2,3,6,7,10,11-hexamethyltriphenylene)
CID 158056928
methyl 2-hydroxy-4-[2-(4-phenylmethoxyphenyl)ethynyl]benzoate
CID 70231054
[4-[2-[4-[(4-heptoxy-2,5-dimethoxybenzoyl)-methylamino]phenyl]ethynyl]phenyl] 4-heptoxy-2,5-dimethoxybenzoate
CID 59853223
(3-methoxy-4-phenylmethoxyphenyl) acetate
CID 57146264
prop-2-ynoyl 2-amino-4-methoxy-5-phenylmethoxybenzoate
CID 167352804
(4-cyanophenyl) 4-(hydroxymethyl)-2,5-dimethoxybenzoate
CID 59518550
[4-methyl-2-(4-phenylmethoxybenzoyl)oxyphenyl] 4-phenylmethoxybenzoate
CID 58741237

Frequently Asked Questions

What is the IUPAC name of [4-[4-[2-[4-[4-(2,5-dimethoxy-4-phenylmethoxybenzoyl)oxybenzoyl]oxyphenyl]ethynyl]phenoxy]carbonylphenyl] 2,5-dimethoxy-4-(phenoxymethyl)benzoate?
The IUPAC name of [4-[4-[2-[4-[4-(2,5-dimethoxy-4-phenylmethoxybenzoyl)oxybenzoyl]oxyphenyl]ethynyl]phenoxy]carbonylphenyl] 2,5-dimethoxy-4-(phenoxymethyl)benzoate (CID 59518543) is [4-[4-[2-[4-[4-(2,5-dimethoxy-4-phenylmethoxybenzoyl)oxybenzoyl]oxyphenyl]ethynyl]phenoxy]carbonylphenyl] 2,5-dimethoxy-4-(phenoxymethyl)benzoate.
What is the SMILES notation for [4-[4-[2-[4-[4-(2,5-dimethoxy-4-phenylmethoxybenzoyl)oxybenzoyl]oxyphenyl]ethynyl]phenoxy]carbonylphenyl] 2,5-dimethoxy-4-(phenoxymethyl)benzoate?
The canonical SMILES for [4-[4-[2-[4-[4-(2,5-dimethoxy-4-phenylmethoxybenzoyl)oxybenzoyl]oxyphenyl]ethynyl]phenoxy]carbonylphenyl] 2,5-dimethoxy-4-(phenoxymethyl)benzoate is COc1cc(C(=O)Oc2ccc(C(=O)Oc3ccc(C#Cc4ccc(OC(=O)c5ccc(OC(=O)c6cc(OC)c(OCc7ccccc7)cc6OC)cc5)cc4)cc3)cc2)c(OC)cc1COc1ccccc1.
What is the InChIKey of [4-[4-[2-[4-[4-(2,5-dimethoxy-4-phenylmethoxybenzoyl)oxybenzoyl]oxyphenyl]ethynyl]phenoxy]carbonylphenyl] 2,5-dimethoxy-4-(phenoxymethyl)benzoate?
The InChIKey is JTAUDHFVVQDRSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H46O14/c1-65-52-34-50(53(66-2)33-44(52)38-69-45-13-9-6-10-14-45)59(63)73-48-29-21-42(22-30-48)57(61)71-46-25-17-39(18-26-46)15-16-40-19-27-47(28-20-40)72-58(62)43-23-31-49(32-24-43)74-60(64)51-35-55(68-4)56(36-54(51)67-3)70-37-41-11-7-5-8-12-41/h5-14,17-36H,37-38H2,1-4H3.
What are the key properties of [4-[4-[2-[4-[4-(2,5-dimethoxy-4-phenylmethoxybenzoyl)oxybenzoyl]oxyphenyl]ethynyl]phenoxy]carbonylphenyl] 2,5-dimethoxy-4-(phenoxymethyl)benzoate?
[4-[4-[2-[4-[4-(2,5-dimethoxy-4-phenylmethoxybenzoyl)oxybenzoyl]oxyphenyl]ethynyl]phenoxy]carbonylphenyl] 2,5-dimethoxy-4-(phenoxymethyl)benzoate has a molecular weight of 991.01 g/mol, XLogP of 11.16, 18 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[2-[4-[4-(2,5-dimethoxy-4-phenylmethoxybenzoyl)oxybenzoyl]oxyphenyl]ethynyl]phenoxy]carbonylphenyl] 2,5-dimethoxy-4-(phenoxymethyl)benzoate is sourced from PubChem (CID 59518543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).