(E)-3-(4-nitrophenyl)-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)prop-2-enamide

C21H22N2O4 — CID 132654779

IUPAC(E)-3-(4-nitrophenyl)-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)prop-2-enamide
SMILESCc1ccc2c(c1)C(NC(=O)/C=C/c1ccc([N+](=O)[O-])cc1)CC(C)(C)O2
InChIInChI=1S/C21H22N2O4/c1-14-4-10-19-17(12-14)18(13-21(2,3)27-19)22-20(24)11-7-15-5-8-16(9-6-15)23(25)26/h4-12,18H,13H2,1-3H3,(H,22,24)/b11-7+
InChIKeyOBXHELXQTSVZEH-YRNVUSSQSA-N
MW366.42 g/mol
LogP4.34
Rot. Bonds4

About (E)-3-(4-nitrophenyl)-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)prop-2-enamide

(E)-3-(4-nitrophenyl)-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)prop-2-enamide (PubChem CID 132654779) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is (E)-3-(4-nitrophenyl)-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-nitrophenyl)-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)prop-2-enamide
PubChem CID132654779
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name(E)-3-(4-nitrophenyl)-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)prop-2-enamide
SMILESCc1ccc2c(c1)C(NC(=O)/C=C/c1ccc([N+](=O)[O-])cc1)CC(C)(C)O2
InChIInChI=1S/C21H22N2O4/c1-14-4-10-19-17(12-14)18(13-21(2,3)27-19)22-20(24)11-7-15-5-8-16(9-6-15)23(25)26/h4-12,18H,13H2,1-3H3,(H,22,24)/b11-7+
InChIKeyOBXHELXQTSVZEH-YRNVUSSQSA-N
XLogP4.34
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(4-nitrophenyl)prop-2-enamide
CID 132653130
(E)-3-(4-chlorophenyl)-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)prop-2-enamide
CID 132653752
(E)-3-(4-methoxyphenyl)-N-[(4R)-2,2,6-trimethyl-3,4-dihydrochromen-4-yl]prop-2-enamide
CID 99996714
(E)-3-(3,4-dimethoxyphenyl)-N-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]prop-2-enamide
CID 99996975
(E)-3-(1,3-benzodioxol-5-yl)-N-[(4R)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]prop-2-enamide
CID 99997222
(E)-N-(3,4-dihydro-2H-chromen-4-yl)-3-(4-nitrophenyl)prop-2-enamide
CID 18192972
1-propyl-3-[(4R)-2,2,6-trimethyl-3,4-dihydrochromen-4-yl]urea
CID 100748872
(E)-3-(4-methylphenyl)-N-spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-ylprop-2-enamide
CID 143840043
1-(6-bromo-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(4-nitrophenyl)thiourea
CID 11604515
2-(3,4-dimethylphenyl)-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 132651818
2-(4-fluorophenyl)-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 133166469
1-methyl-N-[(4R)-2,2,6-trimethyl-3,4-dihydrochromen-4-yl]piperidine-4-carboxamide
CID 99970758

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-nitrophenyl)-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)prop-2-enamide?
The IUPAC name of (E)-3-(4-nitrophenyl)-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)prop-2-enamide (CID 132654779) is (E)-3-(4-nitrophenyl)-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(4-nitrophenyl)-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(4-nitrophenyl)-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)prop-2-enamide is Cc1ccc2c(c1)C(NC(=O)/C=C/c1ccc([N+](=O)[O-])cc1)CC(C)(C)O2.
What is the InChIKey of (E)-3-(4-nitrophenyl)-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)prop-2-enamide?
The InChIKey is OBXHELXQTSVZEH-YRNVUSSQSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-14-4-10-19-17(12-14)18(13-21(2,3)27-19)22-20(24)11-7-15-5-8-16(9-6-15)23(25)26/h4-12,18H,13H2,1-3H3,(H,22,24)/b11-7+.
What are the key properties of (E)-3-(4-nitrophenyl)-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)prop-2-enamide?
(E)-3-(4-nitrophenyl)-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)prop-2-enamide has a molecular weight of 366.42 g/mol, XLogP of 4.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-nitrophenyl)-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)prop-2-enamide is sourced from PubChem (CID 132654779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).