4-[[2-chloro-4-(hydroxymethyl)-6-methoxyphenoxy]methyl]benzoic acid

C16H15ClO5 — CID 894276

IUPAC4-[[2-chloro-4-(hydroxymethyl)-6-methoxyphenoxy]methyl]benzoic acid
SMILESCOc1cc(CO)cc(Cl)c1OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C16H15ClO5/c1-21-14-7-11(8-18)6-13(17)15(14)22-9-10-2-4-12(5-3-10)16(19)20/h2-7,18H,8-9H2,1H3,(H,19,20)
InChIKeyIAPDVZKNNCPCRB-UHFFFAOYSA-N
MW322.74 g/mol
LogP3.12
Rot. Bonds6

About 4-[[2-chloro-4-(hydroxymethyl)-6-methoxyphenoxy]methyl]benzoic acid

4-[[2-chloro-4-(hydroxymethyl)-6-methoxyphenoxy]methyl]benzoic acid (PubChem CID 894276) has the molecular formula C16H15ClO5 and a molecular weight of 322.74 g/mol. Its IUPAC name is 4-[[2-chloro-4-(hydroxymethyl)-6-methoxyphenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-chloro-4-(hydroxymethyl)-6-methoxyphenoxy]methyl]benzoic acid
PubChem CID894276
Molecular FormulaC16H15ClO5
Molecular Weight322.74 g/mol
Exact Mass322.06
IUPAC Name4-[[2-chloro-4-(hydroxymethyl)-6-methoxyphenoxy]methyl]benzoic acid
SMILESCOc1cc(CO)cc(Cl)c1OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C16H15ClO5/c1-21-14-7-11(8-18)6-13(17)15(14)22-9-10-2-4-12(5-3-10)16(19)20/h2-7,18H,8-9H2,1H3,(H,19,20)
InChIKeyIAPDVZKNNCPCRB-UHFFFAOYSA-N
XLogP3.12
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.74
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[2-chloro-4-(hydroxymethyl)-6-methoxyphenoxy]methyl]benzoic acid with MolForge

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Related Compounds

3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxybenzoic acid
CID 8706920
[3-chloro-4-[(3-ethoxy-4-phenylmethoxyphenyl)methoxy]-5-methoxyphenyl]methanol
CID 5245459
3-chloro-5-methoxy-4-(thiophen-3-ylmethoxy)benzoic acid
CID 43646189
[3-chloro-5-methoxy-4-(2-methoxyethoxy)phenyl]methanol
CID 28898258
[4-[(3-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]methanol
CID 28898339
1-chloro-5-(chloromethyl)-3-methoxy-2-[(4-methoxyphenyl)methoxy]benzene
CID 28898530
4-[[2-chloro-4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 2202748
4-[(E)-2-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-1-cyanoethenyl]benzoic acid
CID 124553796
3-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methoxybenzoic acid
CID 17059432
4-[[2-chloro-4-[(E)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126323005
[4-[(3,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methanol
CID 1319055
[2-chloro-4-(hydroxymethyl)-6-methoxyphenyl] 4-methoxybenzoate
CID 91680036

Frequently Asked Questions

What is the IUPAC name of 4-[[2-chloro-4-(hydroxymethyl)-6-methoxyphenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[2-chloro-4-(hydroxymethyl)-6-methoxyphenoxy]methyl]benzoic acid (CID 894276) is 4-[[2-chloro-4-(hydroxymethyl)-6-methoxyphenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-chloro-4-(hydroxymethyl)-6-methoxyphenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[2-chloro-4-(hydroxymethyl)-6-methoxyphenoxy]methyl]benzoic acid is COc1cc(CO)cc(Cl)c1OCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-chloro-4-(hydroxymethyl)-6-methoxyphenoxy]methyl]benzoic acid?
The InChIKey is IAPDVZKNNCPCRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClO5/c1-21-14-7-11(8-18)6-13(17)15(14)22-9-10-2-4-12(5-3-10)16(19)20/h2-7,18H,8-9H2,1H3,(H,19,20).
What are the key properties of 4-[[2-chloro-4-(hydroxymethyl)-6-methoxyphenoxy]methyl]benzoic acid?
4-[[2-chloro-4-(hydroxymethyl)-6-methoxyphenoxy]methyl]benzoic acid has a molecular weight of 322.74 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-chloro-4-(hydroxymethyl)-6-methoxyphenoxy]methyl]benzoic acid is sourced from PubChem (CID 894276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).