(E)-3-(3,4-dimethoxyphenyl)-N-[(4-hydroxy-2,3-dihydrochromen-4-yl)methyl]prop-2-enamide

C21H23NO5 — CID 90535769

IUPAC(E)-3-(3,4-dimethoxyphenyl)-N-[(4-hydroxy-2,3-dihydrochromen-4-yl)methyl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NCC2(O)CCOc3ccccc32)cc1OC
InChIInChI=1S/C21H23NO5/c1-25-18-9-7-15(13-19(18)26-2)8-10-20(23)22-14-21(24)11-12-27-17-6-4-3-5-16(17)21/h3-10,13,24H,11-12,14H2,1-2H3,(H,22,23)/b10-8+
InChIKeyLOZHDKRYIRKPQH-CSKARUKUSA-N
MW369.42 g/mol
LogP2.50
Rot. Bonds6

About (E)-3-(3,4-dimethoxyphenyl)-N-[(4-hydroxy-2,3-dihydrochromen-4-yl)methyl]prop-2-enamide

(E)-3-(3,4-dimethoxyphenyl)-N-[(4-hydroxy-2,3-dihydrochromen-4-yl)methyl]prop-2-enamide (PubChem CID 90535769) has the molecular formula C21H23NO5 and a molecular weight of 369.42 g/mol. Its IUPAC name is (E)-3-(3,4-dimethoxyphenyl)-N-[(4-hydroxy-2,3-dihydrochromen-4-yl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,4-dimethoxyphenyl)-N-[(4-hydroxy-2,3-dihydrochromen-4-yl)methyl]prop-2-enamide
PubChem CID90535769
Molecular FormulaC21H23NO5
Molecular Weight369.42 g/mol
Exact Mass369.16
IUPAC Name(E)-3-(3,4-dimethoxyphenyl)-N-[(4-hydroxy-2,3-dihydrochromen-4-yl)methyl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NCC2(O)CCOc3ccccc32)cc1OC
InChIInChI=1S/C21H23NO5/c1-25-18-9-7-15(13-19(18)26-2)8-10-20(23)22-14-21(24)11-12-27-17-6-4-3-5-16(17)21/h3-10,13,24H,11-12,14H2,1-2H3,(H,22,23)/b10-8+
InChIKeyLOZHDKRYIRKPQH-CSKARUKUSA-N
XLogP2.50
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 52.50
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

(E)-3-(furan-3-yl)-N-[[(4R)-4-hydroxy-2,3-dihydrochromen-4-yl]methyl]prop-2-enamide
CID 99874025
(E)-3-(3,4-dimethoxyphenyl)-N-[(2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)methyl]prop-2-enamide
CID 90581141
1-[[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]methyl]cyclobutane-1-carboxylic acid
CID 91338465
(E)-3-(3-ethoxy-4-methoxyphenyl)-N-[(1-phenylcyclopropyl)methyl]prop-2-enamide
CID 30664702
3-chloro-N-[(4-hydroxy-2,3-dihydrochromen-4-yl)methyl]-4-methoxybenzenesulfonamide
CID 90535862
(E)-N-(1-adamantylmethyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 40597781
1-[(4-hydroxy-2,3-dihydrochromen-4-yl)methyl]-3-(3-methoxyphenyl)urea
CID 90535975
(E)-3-(3-fluoro-4-methoxyphenyl)-N-[(3-hydroxyoxolan-3-yl)methyl]prop-2-enamide
CID 103849127
(Z)-3-(3,4-dimethoxyphenyl)-N-[3-[[(Z)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]propyl]prop-2-enamide
CID 92928565
3-(3,4-dimethoxyphenyl)-N-[2-(2-methoxyphenoxy)ethyl]prop-2-enamide
CID 5217365
3-(3,4-dimethoxyphenyl)-N-prop-2-enylprop-2-enamide
CID 28119
3-(3,4-dimethoxyphenyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide
CID 74852248

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-N-[(4-hydroxy-2,3-dihydrochromen-4-yl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-N-[(4-hydroxy-2,3-dihydrochromen-4-yl)methyl]prop-2-enamide (CID 90535769) is (E)-3-(3,4-dimethoxyphenyl)-N-[(4-hydroxy-2,3-dihydrochromen-4-yl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3,4-dimethoxyphenyl)-N-[(4-hydroxy-2,3-dihydrochromen-4-yl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3,4-dimethoxyphenyl)-N-[(4-hydroxy-2,3-dihydrochromen-4-yl)methyl]prop-2-enamide is COc1ccc(/C=C/C(=O)NCC2(O)CCOc3ccccc32)cc1OC.
What is the InChIKey of (E)-3-(3,4-dimethoxyphenyl)-N-[(4-hydroxy-2,3-dihydrochromen-4-yl)methyl]prop-2-enamide?
The InChIKey is LOZHDKRYIRKPQH-CSKARUKUSA-N. The full InChI is InChI=1S/C21H23NO5/c1-25-18-9-7-15(13-19(18)26-2)8-10-20(23)22-14-21(24)11-12-27-17-6-4-3-5-16(17)21/h3-10,13,24H,11-12,14H2,1-2H3,(H,22,23)/b10-8+.
What are the key properties of (E)-3-(3,4-dimethoxyphenyl)-N-[(4-hydroxy-2,3-dihydrochromen-4-yl)methyl]prop-2-enamide?
(E)-3-(3,4-dimethoxyphenyl)-N-[(4-hydroxy-2,3-dihydrochromen-4-yl)methyl]prop-2-enamide has a molecular weight of 369.42 g/mol, XLogP of 2.50, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dimethoxyphenyl)-N-[(4-hydroxy-2,3-dihydrochromen-4-yl)methyl]prop-2-enamide is sourced from PubChem (CID 90535769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).