N-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)-2-hydroxy-5-(prop-2-enoylamino)benzamide

C21H20N2O5 — CID 166412586

IUPACN-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)-2-hydroxy-5-(prop-2-enoylamino)benzamide
SMILESC=CC(=O)Nc1ccc(O)c(C(=O)Nc2ccc3c(c2)C(=O)CC(C)(C)O3)c1
InChIInChI=1S/C21H20N2O5/c1-4-19(26)22-12-5-7-16(24)15(10-12)20(27)23-13-6-8-18-14(9-13)17(25)11-21(2,3)28-18/h4-10,24H,1,11H2,2-3H3,(H,22,26)(H,23,27)
InChIKeyBFARAVDSRVSHHK-UHFFFAOYSA-N
MW380.40 g/mol
LogP3.51
Rot. Bonds4

About N-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)-2-hydroxy-5-(prop-2-enoylamino)benzamide

N-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)-2-hydroxy-5-(prop-2-enoylamino)benzamide (PubChem CID 166412586) has the molecular formula C21H20N2O5 and a molecular weight of 380.40 g/mol. Its IUPAC name is N-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)-2-hydroxy-5-(prop-2-enoylamino)benzamide.

Molecular Properties

Compound NameN-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)-2-hydroxy-5-(prop-2-enoylamino)benzamide
PubChem CID166412586
Molecular FormulaC21H20N2O5
Molecular Weight380.40 g/mol
Exact Mass380.14
IUPAC NameN-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)-2-hydroxy-5-(prop-2-enoylamino)benzamide
SMILESC=CC(=O)Nc1ccc(O)c(C(=O)Nc2ccc3c(c2)C(=O)CC(C)(C)O3)c1
InChIInChI=1S/C21H20N2O5/c1-4-19(26)22-12-5-7-16(24)15(10-12)20(27)23-13-6-8-18-14(9-13)17(25)11-21(2,3)28-18/h4-10,24H,1,11H2,2-3H3,(H,22,26)(H,23,27)
InChIKeyBFARAVDSRVSHHK-UHFFFAOYSA-N
XLogP3.51
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-N-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)-2-methoxybenzamide
CID 108765396
(E)-N-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)-3-(4-methylphenyl)prop-2-enamide
CID 108765411
N-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)pyridine-3-carboxamide
CID 108765324
2-chloro-N-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)-5-nitrobenzamide
CID 108743013
2-hydroxy-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-5-(prop-2-enoylamino)benzamide
CID 167790768
N-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide
CID 108742967
N-(4-iodophenyl)-2,2-dimethyl-4-oxo-3H-chromene-6-carboxamide
CID 108793309
2-chloro-N-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)-5-piperidin-1-ylsulfonylbenzamide
CID 108742963
N-(3,5-dichloro-4-hydroxyphenyl)-2,2-dimethyl-4-oxo-3H-chromene-6-carboxamide
CID 108805246
4-[(2,2-dimethyl-4-oxo-3H-chromene-6-carbonyl)amino]-3-hydroxybenzoic acid
CID 108744223
N-(4-ethylphenyl)-2,2-dimethyl-4-oxo-3H-chromene-6-carboxamide
CID 108805240
N-(4-cyanophenyl)-2,2-dimethyl-4-oxo-3H-chromene-6-carboxamide
CID 108793202

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)-2-hydroxy-5-(prop-2-enoylamino)benzamide?
The IUPAC name of N-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)-2-hydroxy-5-(prop-2-enoylamino)benzamide (CID 166412586) is N-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)-2-hydroxy-5-(prop-2-enoylamino)benzamide.
What is the SMILES notation for N-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)-2-hydroxy-5-(prop-2-enoylamino)benzamide?
The canonical SMILES for N-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)-2-hydroxy-5-(prop-2-enoylamino)benzamide is C=CC(=O)Nc1ccc(O)c(C(=O)Nc2ccc3c(c2)C(=O)CC(C)(C)O3)c1.
What is the InChIKey of N-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)-2-hydroxy-5-(prop-2-enoylamino)benzamide?
The InChIKey is BFARAVDSRVSHHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5/c1-4-19(26)22-12-5-7-16(24)15(10-12)20(27)23-13-6-8-18-14(9-13)17(25)11-21(2,3)28-18/h4-10,24H,1,11H2,2-3H3,(H,22,26)(H,23,27).
What are the key properties of N-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)-2-hydroxy-5-(prop-2-enoylamino)benzamide?
N-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)-2-hydroxy-5-(prop-2-enoylamino)benzamide has a molecular weight of 380.40 g/mol, XLogP of 3.51, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)-2-hydroxy-5-(prop-2-enoylamino)benzamide is sourced from PubChem (CID 166412586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).