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

C21H22ClNO2 — CID 132653752

IUPAC(E)-3-(4-chlorophenyl)-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)prop-2-enamide
SMILESCc1ccc2c(c1)C(NC(=O)/C=C/c1ccc(Cl)cc1)CC(C)(C)O2
InChIInChI=1S/C21H22ClNO2/c1-14-4-10-19-17(12-14)18(13-21(2,3)25-19)23-20(24)11-7-15-5-8-16(22)9-6-15/h4-12,18H,13H2,1-3H3,(H,23,24)/b11-7+
InChIKeyLKGNHNXBNPWVBP-YRNVUSSQSA-N
MW355.87 g/mol
LogP5.08
Rot. Bonds3

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

(E)-3-(4-chlorophenyl)-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)prop-2-enamide (PubChem CID 132653752) has the molecular formula C21H22ClNO2 and a molecular weight of 355.87 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-chlorophenyl)-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)prop-2-enamide
PubChem CID132653752
Molecular FormulaC21H22ClNO2
Molecular Weight355.87 g/mol
Exact Mass355.13
IUPAC Name(E)-3-(4-chlorophenyl)-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)prop-2-enamide
SMILESCc1ccc2c(c1)C(NC(=O)/C=C/c1ccc(Cl)cc1)CC(C)(C)O2
InChIInChI=1S/C21H22ClNO2/c1-14-4-10-19-17(12-14)18(13-21(2,3)25-19)23-20(24)11-7-15-5-8-16(22)9-6-15/h4-12,18H,13H2,1-3H3,(H,23,24)/b11-7+
InChIKeyLKGNHNXBNPWVBP-YRNVUSSQSA-N
XLogP5.08
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.87
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-methoxyphenyl)-N-[(4R)-2,2,6-trimethyl-3,4-dihydrochromen-4-yl]prop-2-enamide
CID 99996714
(E)-3-(4-nitrophenyl)-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)prop-2-enamide
CID 132654779
3-(4-chlorophenyl)-N-[(4S)-2,2,6-trimethyl-3,4-dihydrochromen-4-yl]propanamide
CID 100590438
4-chloro-2-fluoro-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)benzamide
CID 133201576
2-(4-chlorophenoxy)-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)propanamide
CID 132656171
(E)-3-(3,4-dimethoxyphenyl)-N-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]prop-2-enamide
CID 99996975
(E)-N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(4-nitrophenyl)prop-2-enamide
CID 132653130
2-(4-chlorophenyl)sulfanyl-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)butanamide
CID 132662167
(E)-3-(1,3-benzodioxol-5-yl)-N-[(4R)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]prop-2-enamide
CID 99997222
2-(4-chlorophenyl)-N-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 132652521
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

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chlorophenyl)-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)prop-2-enamide?
The IUPAC name of (E)-3-(4-chlorophenyl)-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)prop-2-enamide (CID 132653752) is (E)-3-(4-chlorophenyl)-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(4-chlorophenyl)-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(4-chlorophenyl)-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)prop-2-enamide is Cc1ccc2c(c1)C(NC(=O)/C=C/c1ccc(Cl)cc1)CC(C)(C)O2.
What is the InChIKey of (E)-3-(4-chlorophenyl)-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)prop-2-enamide?
The InChIKey is LKGNHNXBNPWVBP-YRNVUSSQSA-N. The full InChI is InChI=1S/C21H22ClNO2/c1-14-4-10-19-17(12-14)18(13-21(2,3)25-19)23-20(24)11-7-15-5-8-16(22)9-6-15/h4-12,18H,13H2,1-3H3,(H,23,24)/b11-7+.
What are the key properties of (E)-3-(4-chlorophenyl)-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)prop-2-enamide?
(E)-3-(4-chlorophenyl)-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)prop-2-enamide has a molecular weight of 355.87 g/mol, XLogP of 5.08, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chlorophenyl)-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)prop-2-enamide is sourced from PubChem (CID 132653752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).