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

C20H20N2O4 — CID 132653130

IUPAC(E)-N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(4-nitrophenyl)prop-2-enamide
SMILESCC1(C)CC(NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)c2ccccc2O1
InChIInChI=1S/C20H20N2O4/c1-20(2)13-17(16-5-3-4-6-18(16)26-20)21-19(23)12-9-14-7-10-15(11-8-14)22(24)25/h3-12,17H,13H2,1-2H3,(H,21,23)/b12-9+
InChIKeyBGANJKFILKYHQI-FMIVXFBMSA-N
MW352.39 g/mol
LogP4.03
Rot. Bonds4

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

(E)-N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 132653130) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is (E)-N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(4-nitrophenyl)prop-2-enamide
PubChem CID132653130
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Name(E)-N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(4-nitrophenyl)prop-2-enamide
SMILESCC1(C)CC(NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)c2ccccc2O1
InChIInChI=1S/C20H20N2O4/c1-20(2)13-17(16-5-3-4-6-18(16)26-20)21-19(23)12-9-14-7-10-15(11-8-14)22(24)25/h3-12,17H,13H2,1-2H3,(H,21,23)/b12-9+
InChIKeyBGANJKFILKYHQI-FMIVXFBMSA-N
XLogP4.03
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 54.03
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)-3-(4-nitrophenyl)-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)prop-2-enamide
CID 132654779
(E)-N-(3,4-dihydro-2H-chromen-4-yl)-3-(4-nitrophenyl)prop-2-enamide
CID 18192972
(E)-3-(4-chlorophenyl)-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)prop-2-enamide
CID 132653752
(E)-3-(4-methylphenyl)-N-spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-ylprop-2-enamide
CID 143840043
(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
N-cycloheptyl-3-(4-nitrophenyl)prop-2-enamide
CID 3655880
(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-[1-(1-adamantyl)ethyl]-3-(4-nitrophenyl)prop-2-enamide
CID 6162455
(E)-N-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(2-methoxyphenyl)prop-2-enamide
CID 99998718
N-(2-hydroxycyclohexyl)-3-(4-nitrophenyl)prop-2-enamide
CID 76941521
4-amino-N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)butanamide;hydrochloride
CID 119331773

Frequently Asked Questions

What is the IUPAC name of (E)-N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(4-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(4-nitrophenyl)prop-2-enamide (CID 132653130) is (E)-N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(4-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(4-nitrophenyl)prop-2-enamide is CC1(C)CC(NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)c2ccccc2O1.
What is the InChIKey of (E)-N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(4-nitrophenyl)prop-2-enamide?
The InChIKey is BGANJKFILKYHQI-FMIVXFBMSA-N. The full InChI is InChI=1S/C20H20N2O4/c1-20(2)13-17(16-5-3-4-6-18(16)26-20)21-19(23)12-9-14-7-10-15(11-8-14)22(24)25/h3-12,17H,13H2,1-2H3,(H,21,23)/b12-9+.
What are the key properties of (E)-N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(4-nitrophenyl)prop-2-enamide?
(E)-N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 352.39 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 132653130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).