[2-chloro-4-(hydroxymethyl)-6-methoxyphenyl] 4-methoxybenzoate

C16H15ClO5 — CID 91680036

IUPAC[2-chloro-4-(hydroxymethyl)-6-methoxyphenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2c(Cl)cc(CO)cc2OC)cc1
InChIInChI=1S/C16H15ClO5/c1-20-12-5-3-11(4-6-12)16(19)22-15-13(17)7-10(9-18)8-14(15)21-2/h3-8,18H,9H2,1-2H3
InChIKeyOUDGUGUTMYBNCH-UHFFFAOYSA-N
MW322.74 g/mol
LogP3.07
Rot. Bonds5

About [2-chloro-4-(hydroxymethyl)-6-methoxyphenyl] 4-methoxybenzoate

[2-chloro-4-(hydroxymethyl)-6-methoxyphenyl] 4-methoxybenzoate (PubChem CID 91680036) has the molecular formula C16H15ClO5 and a molecular weight of 322.74 g/mol. Its IUPAC name is [2-chloro-4-(hydroxymethyl)-6-methoxyphenyl] 4-methoxybenzoate.

Molecular Properties

Compound Name[2-chloro-4-(hydroxymethyl)-6-methoxyphenyl] 4-methoxybenzoate
PubChem CID91680036
Molecular FormulaC16H15ClO5
Molecular Weight322.74 g/mol
Exact Mass322.06
IUPAC Name[2-chloro-4-(hydroxymethyl)-6-methoxyphenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2c(Cl)cc(CO)cc2OC)cc1
InChIInChI=1S/C16H15ClO5/c1-20-12-5-3-11(4-6-12)16(19)22-15-13(17)7-10(9-18)8-14(15)21-2/h3-8,18H,9H2,1-2H3
InChIKeyOUDGUGUTMYBNCH-UHFFFAOYSA-N
XLogP3.07
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.74
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-chloro-4-(hydroxymethyl)-6-methoxyphenoxy]methyl]benzoic acid
CID 894276
[2-chloro-6-methoxy-4-[[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 3321219
(4-formyl-2,6-dimethoxyphenyl) 4-methoxybenzoate
CID 820017
[3-chloro-4-(4-methoxybenzoyl)oxyphenyl] 4-methoxybenzoate
CID 90331687
[3-chloro-5-methoxy-4-(2-methoxyethoxy)phenyl]methanol
CID 28898258
[4-[(Z)-(carbamothioylhydrazinylidene)methyl]-2-chloro-6-methoxyphenyl] 4-methoxybenzoate
CID 6280542
prop-2-enyl 3-chloro-5-ethoxy-4-(4-methoxybenzoyl)oxybenzoate
CID 91680031
(4-methoxyphenyl) 3-chloro-4-(4-methoxybenzoyl)oxybenzoate
CID 118425827
[4-(hydroxymethyl)-2-methoxy-6-(methylsulfanylmethyl)phenyl] 4-tert-butylbenzoate
CID 91678111
2-[2-chloro-4-(hydroxymethyl)-6-methoxyphenoxy]-N,N-dimethylacetamide
CID 28898382
[4-(hydroxymethyl)-2-methoxy-6-(methylsulfanylmethyl)phenyl] 3,4-dimethoxybenzoate
CID 91678157
(4-chlorophenyl) 4-methoxybenzoate
CID 532395

Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-(hydroxymethyl)-6-methoxyphenyl] 4-methoxybenzoate?
The IUPAC name of [2-chloro-4-(hydroxymethyl)-6-methoxyphenyl] 4-methoxybenzoate (CID 91680036) is [2-chloro-4-(hydroxymethyl)-6-methoxyphenyl] 4-methoxybenzoate.
What is the SMILES notation for [2-chloro-4-(hydroxymethyl)-6-methoxyphenyl] 4-methoxybenzoate?
The canonical SMILES for [2-chloro-4-(hydroxymethyl)-6-methoxyphenyl] 4-methoxybenzoate is COc1ccc(C(=O)Oc2c(Cl)cc(CO)cc2OC)cc1.
What is the InChIKey of [2-chloro-4-(hydroxymethyl)-6-methoxyphenyl] 4-methoxybenzoate?
The InChIKey is OUDGUGUTMYBNCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClO5/c1-20-12-5-3-11(4-6-12)16(19)22-15-13(17)7-10(9-18)8-14(15)21-2/h3-8,18H,9H2,1-2H3.
What are the key properties of [2-chloro-4-(hydroxymethyl)-6-methoxyphenyl] 4-methoxybenzoate?
[2-chloro-4-(hydroxymethyl)-6-methoxyphenyl] 4-methoxybenzoate has a molecular weight of 322.74 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-(hydroxymethyl)-6-methoxyphenyl] 4-methoxybenzoate is sourced from PubChem (CID 91680036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).