[4-(hydroxymethyl)phenyl] 4-[(4-methoxyphenoxy)carbonylamino]-3-methylbutanoate

C20H23NO6 — CID 163992833

IUPAC[4-(hydroxymethyl)phenyl] 4-[(4-methoxyphenoxy)carbonylamino]-3-methylbutanoate
SMILESCOc1ccc(OC(=O)NCC(C)CC(=O)Oc2ccc(CO)cc2)cc1
InChIInChI=1S/C20H23NO6/c1-14(11-19(23)26-17-5-3-15(13-22)4-6-17)12-21-20(24)27-18-9-7-16(25-2)8-10-18/h3-10,14,22H,11-13H2,1-2H3,(H,21,24)
InChIKeyZAKOOPKQDKPEQN-UHFFFAOYSA-N
MW373.41 g/mol
LogP2.91
Rot. Bonds8

About [4-(hydroxymethyl)phenyl] 4-[(4-methoxyphenoxy)carbonylamino]-3-methylbutanoate

[4-(hydroxymethyl)phenyl] 4-[(4-methoxyphenoxy)carbonylamino]-3-methylbutanoate (PubChem CID 163992833) has the molecular formula C20H23NO6 and a molecular weight of 373.41 g/mol. Its IUPAC name is [4-(hydroxymethyl)phenyl] 4-[(4-methoxyphenoxy)carbonylamino]-3-methylbutanoate.

Molecular Properties

Compound Name[4-(hydroxymethyl)phenyl] 4-[(4-methoxyphenoxy)carbonylamino]-3-methylbutanoate
PubChem CID163992833
Molecular FormulaC20H23NO6
Molecular Weight373.41 g/mol
Exact Mass373.15
IUPAC Name[4-(hydroxymethyl)phenyl] 4-[(4-methoxyphenoxy)carbonylamino]-3-methylbutanoate
SMILESCOc1ccc(OC(=O)NCC(C)CC(=O)Oc2ccc(CO)cc2)cc1
InChIInChI=1S/C20H23NO6/c1-14(11-19(23)26-17-5-3-15(13-22)4-6-17)12-21-20(24)27-18-9-7-16(25-2)8-10-18/h3-10,14,22H,11-13H2,1-2H3,(H,21,24)
InChIKeyZAKOOPKQDKPEQN-UHFFFAOYSA-N
XLogP2.91
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(hydroxymethyl)phenyl] 4-[(4-methoxyphenoxy)carbonylamino]-3-methylbutanoate?
The IUPAC name of [4-(hydroxymethyl)phenyl] 4-[(4-methoxyphenoxy)carbonylamino]-3-methylbutanoate (CID 163992833) is [4-(hydroxymethyl)phenyl] 4-[(4-methoxyphenoxy)carbonylamino]-3-methylbutanoate.
What is the SMILES notation for [4-(hydroxymethyl)phenyl] 4-[(4-methoxyphenoxy)carbonylamino]-3-methylbutanoate?
The canonical SMILES for [4-(hydroxymethyl)phenyl] 4-[(4-methoxyphenoxy)carbonylamino]-3-methylbutanoate is COc1ccc(OC(=O)NCC(C)CC(=O)Oc2ccc(CO)cc2)cc1.
What is the InChIKey of [4-(hydroxymethyl)phenyl] 4-[(4-methoxyphenoxy)carbonylamino]-3-methylbutanoate?
The InChIKey is ZAKOOPKQDKPEQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO6/c1-14(11-19(23)26-17-5-3-15(13-22)4-6-17)12-21-20(24)27-18-9-7-16(25-2)8-10-18/h3-10,14,22H,11-13H2,1-2H3,(H,21,24).
What are the key properties of [4-(hydroxymethyl)phenyl] 4-[(4-methoxyphenoxy)carbonylamino]-3-methylbutanoate?
[4-(hydroxymethyl)phenyl] 4-[(4-methoxyphenoxy)carbonylamino]-3-methylbutanoate has a molecular weight of 373.41 g/mol, XLogP of 2.91, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(hydroxymethyl)phenyl] 4-[(4-methoxyphenoxy)carbonylamino]-3-methylbutanoate is sourced from PubChem (CID 163992833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).