[4-[3-chloro-4-[4-(4-hydroxybenzoyl)oxyphenyl]phenoxy]carbonylphenyl] 2,4,5-trimethoxybenzoate

C36H27ClO10 — CID 89329551

IUPAC[4-[3-chloro-4-[4-(4-hydroxybenzoyl)oxyphenyl]phenoxy]carbonylphenyl] 2,4,5-trimethoxybenzoate
SMILESCOc1cc(OC)c(C(=O)Oc2ccc(C(=O)Oc3ccc(-c4ccc(OC(=O)c5ccc(O)cc5)cc4)c(Cl)c3)cc2)cc1OC
InChIInChI=1S/C36H27ClO10/c1-42-31-20-33(44-3)32(43-2)19-29(31)36(41)46-26-14-8-23(9-15-26)35(40)47-27-16-17-28(30(37)18-27)21-6-12-25(13-7-21)45-34(39)22-4-10-24(38)11-5-22/h4-20,38H,1-3H3
InChIKeyJZMPCODOTOODLP-UHFFFAOYSA-N
MW655.06 g/mol
LogP7.40
Rot. Bonds10

About [4-[3-chloro-4-[4-(4-hydroxybenzoyl)oxyphenyl]phenoxy]carbonylphenyl] 2,4,5-trimethoxybenzoate

[4-[3-chloro-4-[4-(4-hydroxybenzoyl)oxyphenyl]phenoxy]carbonylphenyl] 2,4,5-trimethoxybenzoate (PubChem CID 89329551) has the molecular formula C36H27ClO10 and a molecular weight of 655.06 g/mol. Its IUPAC name is [4-[3-chloro-4-[4-(4-hydroxybenzoyl)oxyphenyl]phenoxy]carbonylphenyl] 2,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name[4-[3-chloro-4-[4-(4-hydroxybenzoyl)oxyphenyl]phenoxy]carbonylphenyl] 2,4,5-trimethoxybenzoate
PubChem CID89329551
Molecular FormulaC36H27ClO10
Molecular Weight655.06 g/mol
Exact Mass654.13
IUPAC Name[4-[3-chloro-4-[4-(4-hydroxybenzoyl)oxyphenyl]phenoxy]carbonylphenyl] 2,4,5-trimethoxybenzoate
SMILESCOc1cc(OC)c(C(=O)Oc2ccc(C(=O)Oc3ccc(-c4ccc(OC(=O)c5ccc(O)cc5)cc4)c(Cl)c3)cc2)cc1OC
InChIInChI=1S/C36H27ClO10/c1-42-31-20-33(44-3)32(43-2)19-29(31)36(41)46-26-14-8-23(9-15-26)35(40)47-27-16-17-28(30(37)18-27)21-6-12-25(13-7-21)45-34(39)22-4-10-24(38)11-5-22/h4-20,38H,1-3H3
InChIKeyJZMPCODOTOODLP-UHFFFAOYSA-N
XLogP7.40
TPSA126.82 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.06
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

methane;[4-[4-[4-[4-(2,4,5-trimethoxybenzoyl)oxybenzoyl]oxyphenyl]phenoxy]carbonylphenyl] 2,4,5-trimethoxybenzoate
CID 159446453
[4-[4-[4-[4-[4-(2,5-dimethoxy-4-phenylmethoxybenzoyl)oxyphenyl]benzoyl]oxyphenoxy]carbonylphenyl]phenyl] 2,5-dimethoxy-4-phenylmethoxybenzoate
CID 59769008
[3-chloro-4-(4-hydroxybenzoyl)oxyphenyl] 4-hydroxybenzoate
CID 58982807
(4-hydroxyphenyl) 4-(4-methoxyphenyl)benzoate
CID 154936541
(3-chloro-4-hydroxyphenyl) 4-hydroxybenzoate
CID 66793282
(4-methoxyphenyl) 4-hydroxybenzoate
CID 578384
[4-[4-[4-[4-[2,4,5-tri(propan-2-yloxy)benzoyl]oxybenzoyl]oxyphenyl]phenoxy]carbonylphenyl] 2,4,5-tri(propan-2-yloxy)benzoate
CID 59768991
[3-chloro-4-(3,4-dimethoxybenzoyl)oxyphenyl] 3,4-dimethoxybenzoate
CID 994063
(3-chloro-4-methoxyphenyl) 4-acetylbenzoate
CID 21024683
[3-chloro-4-(4-methoxybenzoyl)oxyphenyl] 4-methoxybenzoate
CID 90331687
4-(4-hydroxyphenoxy)carbonyl-3-(4-hydroxyphenyl)benzoic acid
CID 67898543
(4-hydroxyphenyl) 3-bromo-4-methoxybenzoate
CID 122385852

Frequently Asked Questions

What is the IUPAC name of [4-[3-chloro-4-[4-(4-hydroxybenzoyl)oxyphenyl]phenoxy]carbonylphenyl] 2,4,5-trimethoxybenzoate?
The IUPAC name of [4-[3-chloro-4-[4-(4-hydroxybenzoyl)oxyphenyl]phenoxy]carbonylphenyl] 2,4,5-trimethoxybenzoate (CID 89329551) is [4-[3-chloro-4-[4-(4-hydroxybenzoyl)oxyphenyl]phenoxy]carbonylphenyl] 2,4,5-trimethoxybenzoate.
What is the SMILES notation for [4-[3-chloro-4-[4-(4-hydroxybenzoyl)oxyphenyl]phenoxy]carbonylphenyl] 2,4,5-trimethoxybenzoate?
The canonical SMILES for [4-[3-chloro-4-[4-(4-hydroxybenzoyl)oxyphenyl]phenoxy]carbonylphenyl] 2,4,5-trimethoxybenzoate is COc1cc(OC)c(C(=O)Oc2ccc(C(=O)Oc3ccc(-c4ccc(OC(=O)c5ccc(O)cc5)cc4)c(Cl)c3)cc2)cc1OC.
What is the InChIKey of [4-[3-chloro-4-[4-(4-hydroxybenzoyl)oxyphenyl]phenoxy]carbonylphenyl] 2,4,5-trimethoxybenzoate?
The InChIKey is JZMPCODOTOODLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H27ClO10/c1-42-31-20-33(44-3)32(43-2)19-29(31)36(41)46-26-14-8-23(9-15-26)35(40)47-27-16-17-28(30(37)18-27)21-6-12-25(13-7-21)45-34(39)22-4-10-24(38)11-5-22/h4-20,38H,1-3H3.
What are the key properties of [4-[3-chloro-4-[4-(4-hydroxybenzoyl)oxyphenyl]phenoxy]carbonylphenyl] 2,4,5-trimethoxybenzoate?
[4-[3-chloro-4-[4-(4-hydroxybenzoyl)oxyphenyl]phenoxy]carbonylphenyl] 2,4,5-trimethoxybenzoate has a molecular weight of 655.06 g/mol, XLogP of 7.40, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-chloro-4-[4-(4-hydroxybenzoyl)oxyphenyl]phenoxy]carbonylphenyl] 2,4,5-trimethoxybenzoate is sourced from PubChem (CID 89329551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).