[2-[3-[3,4-bis(hydroxymethyl)phenyl]prop-2-enoylamino]phenyl] formate

C18H17NO5 — CID 76748475

IUPAC[2-[3-[3,4-bis(hydroxymethyl)phenyl]prop-2-enoylamino]phenyl] formate
SMILESO=COc1ccccc1NC(=O)C=Cc1ccc(CO)c(CO)c1
InChIInChI=1S/C18H17NO5/c20-10-14-7-5-13(9-15(14)11-21)6-8-18(23)19-16-3-1-2-4-17(16)24-12-22/h1-9,12,20-21H,10-11H2,(H,19,23)
InChIKeyUMBHSQFCMWXSFN-UHFFFAOYSA-N
MW327.34 g/mol
LogP1.86
Rot. Bonds7

About [2-[3-[3,4-bis(hydroxymethyl)phenyl]prop-2-enoylamino]phenyl] formate

[2-[3-[3,4-bis(hydroxymethyl)phenyl]prop-2-enoylamino]phenyl] formate (PubChem CID 76748475) has the molecular formula C18H17NO5 and a molecular weight of 327.34 g/mol. Its IUPAC name is [2-[3-[3,4-bis(hydroxymethyl)phenyl]prop-2-enoylamino]phenyl] formate.

Molecular Properties

Compound Name[2-[3-[3,4-bis(hydroxymethyl)phenyl]prop-2-enoylamino]phenyl] formate
PubChem CID76748475
Molecular FormulaC18H17NO5
Molecular Weight327.34 g/mol
Exact Mass327.11
IUPAC Name[2-[3-[3,4-bis(hydroxymethyl)phenyl]prop-2-enoylamino]phenyl] formate
SMILESO=COc1ccccc1NC(=O)C=Cc1ccc(CO)c(CO)c1
InChIInChI=1S/C18H17NO5/c20-10-14-7-5-13(9-15(14)11-21)6-8-18(23)19-16-3-1-2-4-17(16)24-12-22/h1-9,12,20-21H,10-11H2,(H,19,23)
InChIKeyUMBHSQFCMWXSFN-UHFFFAOYSA-N
XLogP1.86
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[3,4-bis(hydroxymethyl)phenyl]-N-[2-(2H-tetrazol-5-yl)phenyl]prop-2-enamide
CID 89187960
3-(3-bromophenyl)-N-[2-(hydroxymethyl)phenyl]prop-2-enamide
CID 76905377
(E)-3-(3-amino-4-methoxyphenyl)-N-(2-methoxyphenyl)prop-2-enamide
CID 39419191
3-(3,4-diethoxyphenyl)-N-(2-methoxyphenyl)prop-2-enamide
CID 732806
(E)-3-(3-amino-4-fluorophenyl)-N-(2-methoxyphenyl)prop-2-enamide
CID 39387255
3-(1,3-benzodioxol-5-yl)-N-(2-methoxyphenyl)prop-2-enamide
CID 3922353
3-(4-fluorophenyl)-N-(2-methoxyphenyl)prop-2-enamide
CID 4047659
(E)-N-(2-ethoxyphenyl)-3-(4-hydroxyphenyl)prop-2-enamide
CID 84552249
(E)-3-(4-fluorophenyl)-N-(2-methylphenyl)prop-2-enamide
CID 875151
(E)-3-(3-amino-4-fluorophenyl)-N-(2-propan-2-yloxyphenyl)prop-2-enamide
CID 39456289
(E)-3-(4-fluorophenyl)-N-(2-phenoxyphenyl)prop-2-enamide
CID 844863
3-(4-methoxyphenyl)-N-(2-methylphenyl)prop-2-enamide
CID 5036068

Frequently Asked Questions

What is the IUPAC name of [2-[3-[3,4-bis(hydroxymethyl)phenyl]prop-2-enoylamino]phenyl] formate?
The IUPAC name of [2-[3-[3,4-bis(hydroxymethyl)phenyl]prop-2-enoylamino]phenyl] formate (CID 76748475) is [2-[3-[3,4-bis(hydroxymethyl)phenyl]prop-2-enoylamino]phenyl] formate.
What is the SMILES notation for [2-[3-[3,4-bis(hydroxymethyl)phenyl]prop-2-enoylamino]phenyl] formate?
The canonical SMILES for [2-[3-[3,4-bis(hydroxymethyl)phenyl]prop-2-enoylamino]phenyl] formate is O=COc1ccccc1NC(=O)C=Cc1ccc(CO)c(CO)c1.
What is the InChIKey of [2-[3-[3,4-bis(hydroxymethyl)phenyl]prop-2-enoylamino]phenyl] formate?
The InChIKey is UMBHSQFCMWXSFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO5/c20-10-14-7-5-13(9-15(14)11-21)6-8-18(23)19-16-3-1-2-4-17(16)24-12-22/h1-9,12,20-21H,10-11H2,(H,19,23).
What are the key properties of [2-[3-[3,4-bis(hydroxymethyl)phenyl]prop-2-enoylamino]phenyl] formate?
[2-[3-[3,4-bis(hydroxymethyl)phenyl]prop-2-enoylamino]phenyl] formate has a molecular weight of 327.34 g/mol, XLogP of 1.86, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-[3,4-bis(hydroxymethyl)phenyl]prop-2-enoylamino]phenyl] formate is sourced from PubChem (CID 76748475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).