N-[3-[6-hydroxy-3-[(4-methoxyphenyl)methylidene]-4-oxochromen-2-yl]phenyl]acetamide

C25H21NO5 — CID 54417166

IUPACN-[3-[6-hydroxy-3-[(4-methoxyphenyl)methylidene]-4-oxochromen-2-yl]phenyl]acetamide
SMILESCOc1ccc(C=C2C(=O)c3cc(O)ccc3OC2c2cccc(NC(C)=O)c2)cc1
InChIInChI=1S/C25H21NO5/c1-15(27)26-18-5-3-4-17(13-18)25-22(12-16-6-9-20(30-2)10-7-16)24(29)21-14-19(28)8-11-23(21)31-25/h3-14,25,28H,1-2H3,(H,26,27)
InChIKeyVYGHGYRWKOWBKQ-UHFFFAOYSA-N
MW415.45 g/mol
LogP4.76
Rot. Bonds4

About N-[3-[6-hydroxy-3-[(4-methoxyphenyl)methylidene]-4-oxochromen-2-yl]phenyl]acetamide

N-[3-[6-hydroxy-3-[(4-methoxyphenyl)methylidene]-4-oxochromen-2-yl]phenyl]acetamide (PubChem CID 54417166) has the molecular formula C25H21NO5 and a molecular weight of 415.45 g/mol. Its IUPAC name is N-[3-[6-hydroxy-3-[(4-methoxyphenyl)methylidene]-4-oxochromen-2-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[6-hydroxy-3-[(4-methoxyphenyl)methylidene]-4-oxochromen-2-yl]phenyl]acetamide
PubChem CID54417166
Molecular FormulaC25H21NO5
Molecular Weight415.45 g/mol
Exact Mass415.14
IUPAC NameN-[3-[6-hydroxy-3-[(4-methoxyphenyl)methylidene]-4-oxochromen-2-yl]phenyl]acetamide
SMILESCOc1ccc(C=C2C(=O)c3cc(O)ccc3OC2c2cccc(NC(C)=O)c2)cc1
InChIInChI=1S/C25H21NO5/c1-15(27)26-18-5-3-4-17(13-18)25-22(12-16-6-9-20(30-2)10-7-16)24(29)21-14-19(28)8-11-23(21)31-25/h3-14,25,28H,1-2H3,(H,26,27)
InChIKeyVYGHGYRWKOWBKQ-UHFFFAOYSA-N
XLogP4.76
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4'-Ethoxy-3-hydroxy-2-naphthanilide
CID 78443
N-(3-Acetyl-2-hydroxyphenyl)-4-(4-phenylbutoxy)benzamide
CID 60836
(3-Phenoxybenzoylamino)benzoic acid deriv., 24h
CID 11316956
3,4,5-trimethoxy-N-[2-(3-methoxyphenyl)-4-oxo-2,3-dihydrochromen-6-yl]benzamide
CID 166626774
N-(3-acetylphenyl)-6-methoxy-2-oxo-2H-chromene-3-carboxamide
CID 2262388
6-methoxy-N-(3-methylphenyl)-4-oxochromene-3-carboxamide
CID 137639448
N-(3-hydroxyphenyl)-6-methoxy-4-oxochromene-3-carboxamide
CID 137641978
N-(4-hydroxyphenyl)-6-methoxy-4-oxochromene-3-carboxamide
CID 137662199
N-{4-[3-(4-Fluoro-benzoyl)-4-hydroxy-phenoxy]-3,5-dimethyl-phenyl}-oxalamic acid
CID 10432410
N-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-5-methoxy-benzamide
CID 11314966
N-[4-(4-hydroxyphenoxy)-3-methylphenyl]-3-methoxybenzamide
CID 60165333
N-(3-ethynylphenyl)-2-hydroxy-5-[7-(hydroxyamino)-7-oxoheptoxy]benzamide
CID 70690334

Frequently Asked Questions

What is the IUPAC name of N-[3-[6-hydroxy-3-[(4-methoxyphenyl)methylidene]-4-oxochromen-2-yl]phenyl]acetamide?
The IUPAC name of N-[3-[6-hydroxy-3-[(4-methoxyphenyl)methylidene]-4-oxochromen-2-yl]phenyl]acetamide (CID 54417166) is N-[3-[6-hydroxy-3-[(4-methoxyphenyl)methylidene]-4-oxochromen-2-yl]phenyl]acetamide.
What is the SMILES notation for N-[3-[6-hydroxy-3-[(4-methoxyphenyl)methylidene]-4-oxochromen-2-yl]phenyl]acetamide?
The canonical SMILES for N-[3-[6-hydroxy-3-[(4-methoxyphenyl)methylidene]-4-oxochromen-2-yl]phenyl]acetamide is COc1ccc(C=C2C(=O)c3cc(O)ccc3OC2c2cccc(NC(C)=O)c2)cc1.
What is the InChIKey of N-[3-[6-hydroxy-3-[(4-methoxyphenyl)methylidene]-4-oxochromen-2-yl]phenyl]acetamide?
The InChIKey is VYGHGYRWKOWBKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO5/c1-15(27)26-18-5-3-4-17(13-18)25-22(12-16-6-9-20(30-2)10-7-16)24(29)21-14-19(28)8-11-23(21)31-25/h3-14,25,28H,1-2H3,(H,26,27).
What are the key properties of N-[3-[6-hydroxy-3-[(4-methoxyphenyl)methylidene]-4-oxochromen-2-yl]phenyl]acetamide?
N-[3-[6-hydroxy-3-[(4-methoxyphenyl)methylidene]-4-oxochromen-2-yl]phenyl]acetamide has a molecular weight of 415.45 g/mol, XLogP of 4.76, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-hydroxy-3-[(4-methoxyphenyl)methylidene]-4-oxochromen-2-yl]phenyl]acetamide is sourced from PubChem (CID 54417166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).