[2-chloro-4-[hydroxy-(4-methoxyphenyl)methoxy]phenyl] 4-methoxybenzoate

C22H19ClO6 — CID 163593004

IUPAC[2-chloro-4-[hydroxy-(4-methoxyphenyl)methoxy]phenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(OC(O)c3ccc(OC)cc3)cc2Cl)cc1
InChIInChI=1S/C22H19ClO6/c1-26-16-7-3-14(4-8-16)21(24)28-18-11-12-20(19(23)13-18)29-22(25)15-5-9-17(27-2)10-6-15/h3-13,21,24H,1-2H3
InChIKeyGRBRXAQECVYBHN-UHFFFAOYSA-N
MW414.84 g/mol
LogP4.65
Rot. Bonds7

About [2-chloro-4-[hydroxy-(4-methoxyphenyl)methoxy]phenyl] 4-methoxybenzoate

[2-chloro-4-[hydroxy-(4-methoxyphenyl)methoxy]phenyl] 4-methoxybenzoate (PubChem CID 163593004) has the molecular formula C22H19ClO6 and a molecular weight of 414.84 g/mol. Its IUPAC name is [2-chloro-4-[hydroxy-(4-methoxyphenyl)methoxy]phenyl] 4-methoxybenzoate.

Molecular Properties

Compound Name[2-chloro-4-[hydroxy-(4-methoxyphenyl)methoxy]phenyl] 4-methoxybenzoate
PubChem CID163593004
Molecular FormulaC22H19ClO6
Molecular Weight414.84 g/mol
Exact Mass414.09
IUPAC Name[2-chloro-4-[hydroxy-(4-methoxyphenyl)methoxy]phenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(OC(O)c3ccc(OC)cc3)cc2Cl)cc1
InChIInChI=1S/C22H19ClO6/c1-26-16-7-3-14(4-8-16)21(24)28-18-11-12-20(19(23)13-18)29-22(25)15-5-9-17(27-2)10-6-15/h3-13,21,24H,1-2H3
InChIKeyGRBRXAQECVYBHN-UHFFFAOYSA-N
XLogP4.65
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.84
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[3-chloro-4-(4-methoxybenzoyl)oxyphenyl] 4-methoxybenzoate
CID 90331687
(4-methoxyphenyl) 3-chloro-4-(4-methoxybenzoyl)oxybenzoate
CID 118425827
[3-chloro-4-(3,4-dimethoxybenzoyl)oxyphenyl] 3,4-dimethoxybenzoate
CID 994063
[4-[hydroxy-[2-[2-hydroxy-6-[4-[hydroxy-(4-methoxyphenyl)methoxy]benzoyl]oxyphenyl]-3-methoxyphenoxy]methyl]phenyl] 4-methoxybenzoate
CID 123161161
[3-chloro-4-(4-hydroxybenzoyl)oxyphenyl] 4-hydroxybenzoate
CID 58982807
(3-chloro-4-methoxyphenyl) 4-acetylbenzoate
CID 21024683
[4-[[4-(chloromethyl)phenyl]-hydroxymethoxy]phenyl] 4-(chloromethyl)benzoate
CID 126575037
[4-[1,2,2-tris[4-(4-methoxybenzoyl)oxyphenyl]ethyl]phenyl] 4-methoxybenzoate
CID 90143826
(4-chlorophenyl) 4-methoxybenzoate
CID 532395
(3S)-1-(3-chloro-4-methoxyphenyl)-3-(4-methoxyphenyl)butan-1-one
CID 58534870
(2,4-dichlorophenyl) 4-(2-methoxyethoxy)benzoate
CID 23012898
[3-acetyl-4-[hydroxy-(4-hydroxyphenyl)methoxy]phenyl] 4-hydroxybenzoate
CID 143562398

Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-[hydroxy-(4-methoxyphenyl)methoxy]phenyl] 4-methoxybenzoate?
The IUPAC name of [2-chloro-4-[hydroxy-(4-methoxyphenyl)methoxy]phenyl] 4-methoxybenzoate (CID 163593004) is [2-chloro-4-[hydroxy-(4-methoxyphenyl)methoxy]phenyl] 4-methoxybenzoate.
What is the SMILES notation for [2-chloro-4-[hydroxy-(4-methoxyphenyl)methoxy]phenyl] 4-methoxybenzoate?
The canonical SMILES for [2-chloro-4-[hydroxy-(4-methoxyphenyl)methoxy]phenyl] 4-methoxybenzoate is COc1ccc(C(=O)Oc2ccc(OC(O)c3ccc(OC)cc3)cc2Cl)cc1.
What is the InChIKey of [2-chloro-4-[hydroxy-(4-methoxyphenyl)methoxy]phenyl] 4-methoxybenzoate?
The InChIKey is GRBRXAQECVYBHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClO6/c1-26-16-7-3-14(4-8-16)21(24)28-18-11-12-20(19(23)13-18)29-22(25)15-5-9-17(27-2)10-6-15/h3-13,21,24H,1-2H3.
What are the key properties of [2-chloro-4-[hydroxy-(4-methoxyphenyl)methoxy]phenyl] 4-methoxybenzoate?
[2-chloro-4-[hydroxy-(4-methoxyphenyl)methoxy]phenyl] 4-methoxybenzoate has a molecular weight of 414.84 g/mol, XLogP of 4.65, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-[hydroxy-(4-methoxyphenyl)methoxy]phenyl] 4-methoxybenzoate is sourced from PubChem (CID 163593004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).