7-[(4-ethenylphenyl)methoxy]-N-[4-(2-hydroxyethyl)phenyl]-2-oxochromene-3-carboxamide

C27H23NO5 — CID 101461531

IUPAC7-[(4-ethenylphenyl)methoxy]-N-[4-(2-hydroxyethyl)phenyl]-2-oxochromene-3-carboxamide
SMILESC=Cc1ccc(COc2ccc3cc(C(=O)Nc4ccc(CCO)cc4)c(=O)oc3c2)cc1
InChIInChI=1S/C27H23NO5/c1-2-18-3-5-20(6-4-18)17-32-23-12-9-21-15-24(27(31)33-25(21)16-23)26(30)28-22-10-7-19(8-11-22)13-14-29/h2-12,15-16,29H,1,13-14,17H2,(H,28,30)
InChIKeyWTBHQWPZZCVAAF-UHFFFAOYSA-N
MW441.48 g/mol
LogP4.80
Rot. Bonds8

About 7-[(4-ethenylphenyl)methoxy]-N-[4-(2-hydroxyethyl)phenyl]-2-oxochromene-3-carboxamide

7-[(4-ethenylphenyl)methoxy]-N-[4-(2-hydroxyethyl)phenyl]-2-oxochromene-3-carboxamide (PubChem CID 101461531) has the molecular formula C27H23NO5 and a molecular weight of 441.48 g/mol. Its IUPAC name is 7-[(4-ethenylphenyl)methoxy]-N-[4-(2-hydroxyethyl)phenyl]-2-oxochromene-3-carboxamide.

Molecular Properties

Compound Name7-[(4-ethenylphenyl)methoxy]-N-[4-(2-hydroxyethyl)phenyl]-2-oxochromene-3-carboxamide
PubChem CID101461531
Molecular FormulaC27H23NO5
Molecular Weight441.48 g/mol
Exact Mass441.16
IUPAC Name7-[(4-ethenylphenyl)methoxy]-N-[4-(2-hydroxyethyl)phenyl]-2-oxochromene-3-carboxamide
SMILESC=Cc1ccc(COc2ccc3cc(C(=O)Nc4ccc(CCO)cc4)c(=O)oc3c2)cc1
InChIInChI=1S/C27H23NO5/c1-2-18-3-5-20(6-4-18)17-32-23-12-9-21-15-24(27(31)33-25(21)16-23)26(30)28-22-10-7-19(8-11-22)13-14-29/h2-12,15-16,29H,1,13-14,17H2,(H,28,30)
InChIKeyWTBHQWPZZCVAAF-UHFFFAOYSA-N
XLogP4.80
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.48
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-butylphenyl)-7-ethoxy-2-oxochromene-3-carboxamide
CID 5262639
N-[4-(2-hydroxyethyl)phenyl]-2-oxochromene-3-carboxamide
CID 23658676
7-ethoxy-N-(4-ethylphenyl)-2-oxochromene-3-carboxamide
CID 5262694
N-(4-butylphenyl)-2-oxo-7-propoxychromene-3-carboxamide
CID 5263305
2-oxo-7-phenylmethoxy-N-(4-sulfamoylphenyl)chromene-3-carboxamide
CID 175811083
N-[4-[2-[4-(ethenoxymethylamino)phenyl]ethyl]phenyl]-2-oxo-7-[(prop-2-enoylamino)methoxy]chromene-3-carboxamide
CID 153429290
N-[4-[2-(methylamino)-2-oxoethyl]phenyl]-2-oxo-7-propan-2-yloxychromene-3-carboxamide
CID 171913252
[2-oxo-3-(2-phenylethylcarbamoyl)chromen-7-yl] (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate
CID 19186454
7-ethoxy-2-oxo-N-(4-phenyldiazenylphenyl)chromene-3-carboxamide
CID 5262935
[2-oxo-3-[[4-[2-[4-(prop-1-en-2-yloxymethylamino)phenyl]ethyl]phenyl]carbamoyl]chromen-7-yl] 2-methylprop-2-enoate
CID 153429300
7-hydroxy-N-(4-hydroxyphenyl)-2-oxochromene-3-carboxamide
CID 23730518
7-ethoxy-2-oxo-N-prop-2-enylchromene-3-carboxamide
CID 5262767

Frequently Asked Questions

What is the IUPAC name of 7-[(4-ethenylphenyl)methoxy]-N-[4-(2-hydroxyethyl)phenyl]-2-oxochromene-3-carboxamide?
The IUPAC name of 7-[(4-ethenylphenyl)methoxy]-N-[4-(2-hydroxyethyl)phenyl]-2-oxochromene-3-carboxamide (CID 101461531) is 7-[(4-ethenylphenyl)methoxy]-N-[4-(2-hydroxyethyl)phenyl]-2-oxochromene-3-carboxamide.
What is the SMILES notation for 7-[(4-ethenylphenyl)methoxy]-N-[4-(2-hydroxyethyl)phenyl]-2-oxochromene-3-carboxamide?
The canonical SMILES for 7-[(4-ethenylphenyl)methoxy]-N-[4-(2-hydroxyethyl)phenyl]-2-oxochromene-3-carboxamide is C=Cc1ccc(COc2ccc3cc(C(=O)Nc4ccc(CCO)cc4)c(=O)oc3c2)cc1.
What is the InChIKey of 7-[(4-ethenylphenyl)methoxy]-N-[4-(2-hydroxyethyl)phenyl]-2-oxochromene-3-carboxamide?
The InChIKey is WTBHQWPZZCVAAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23NO5/c1-2-18-3-5-20(6-4-18)17-32-23-12-9-21-15-24(27(31)33-25(21)16-23)26(30)28-22-10-7-19(8-11-22)13-14-29/h2-12,15-16,29H,1,13-14,17H2,(H,28,30).
What are the key properties of 7-[(4-ethenylphenyl)methoxy]-N-[4-(2-hydroxyethyl)phenyl]-2-oxochromene-3-carboxamide?
7-[(4-ethenylphenyl)methoxy]-N-[4-(2-hydroxyethyl)phenyl]-2-oxochromene-3-carboxamide has a molecular weight of 441.48 g/mol, XLogP of 4.80, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-ethenylphenyl)methoxy]-N-[4-(2-hydroxyethyl)phenyl]-2-oxochromene-3-carboxamide is sourced from PubChem (CID 101461531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).