N-(2-hydroxyethyl)-4-[(E)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-oxoprop-1-enyl]benzamide

C18H17NO6 — CID 135556065

IUPACN-(2-hydroxyethyl)-4-[(E)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-oxoprop-1-enyl]benzamide
SMILESCc1cc(O)c(C(=O)/C=C/c2ccc(C(=O)NCCO)cc2)c(=O)o1
InChIInChI=1S/C18H17NO6/c1-11-10-15(22)16(18(24)25-11)14(21)7-4-12-2-5-13(6-3-12)17(23)19-8-9-20/h2-7,10,20,22H,8-9H2,1H3,(H,19,23)/b7-4+
InChIKeyOMDZTLUSGSJZKE-QPJJXVBHSA-N
MW343.34 g/mol
LogP1.27
Rot. Bonds6

About N-(2-hydroxyethyl)-4-[(E)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-oxoprop-1-enyl]benzamide

N-(2-hydroxyethyl)-4-[(E)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-oxoprop-1-enyl]benzamide (PubChem CID 135556065) has the molecular formula C18H17NO6 and a molecular weight of 343.34 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-4-[(E)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-oxoprop-1-enyl]benzamide.

Molecular Properties

Compound NameN-(2-hydroxyethyl)-4-[(E)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-oxoprop-1-enyl]benzamide
PubChem CID135556065
Molecular FormulaC18H17NO6
Molecular Weight343.34 g/mol
Exact Mass343.11
IUPAC NameN-(2-hydroxyethyl)-4-[(E)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-oxoprop-1-enyl]benzamide
SMILESCc1cc(O)c(C(=O)/C=C/c2ccc(C(=O)NCCO)cc2)c(=O)o1
InChIInChI=1S/C18H17NO6/c1-11-10-15(22)16(18(24)25-11)14(21)7-4-12-2-5-13(6-3-12)17(23)19-8-9-20/h2-7,10,20,22H,8-9H2,1H3,(H,19,23)/b7-4+
InChIKeyOMDZTLUSGSJZKE-QPJJXVBHSA-N
XLogP1.27
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyethyl)-4-[(E)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-oxoprop-1-enyl]benzamide?
The IUPAC name of N-(2-hydroxyethyl)-4-[(E)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-oxoprop-1-enyl]benzamide (CID 135556065) is N-(2-hydroxyethyl)-4-[(E)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-oxoprop-1-enyl]benzamide.
What is the SMILES notation for N-(2-hydroxyethyl)-4-[(E)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-oxoprop-1-enyl]benzamide?
The canonical SMILES for N-(2-hydroxyethyl)-4-[(E)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-oxoprop-1-enyl]benzamide is Cc1cc(O)c(C(=O)/C=C/c2ccc(C(=O)NCCO)cc2)c(=O)o1.
What is the InChIKey of N-(2-hydroxyethyl)-4-[(E)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-oxoprop-1-enyl]benzamide?
The InChIKey is OMDZTLUSGSJZKE-QPJJXVBHSA-N. The full InChI is InChI=1S/C18H17NO6/c1-11-10-15(22)16(18(24)25-11)14(21)7-4-12-2-5-13(6-3-12)17(23)19-8-9-20/h2-7,10,20,22H,8-9H2,1H3,(H,19,23)/b7-4+.
What are the key properties of N-(2-hydroxyethyl)-4-[(E)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-oxoprop-1-enyl]benzamide?
N-(2-hydroxyethyl)-4-[(E)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-oxoprop-1-enyl]benzamide has a molecular weight of 343.34 g/mol, XLogP of 1.27, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyethyl)-4-[(E)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-oxoprop-1-enyl]benzamide is sourced from PubChem (CID 135556065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).