(E)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide

C23H23N3O3 — CID 59170806

IUPAC(E)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)N[C@H]2CCOc3ccccc32)ccc1-n1cnc(C)c1
InChIInChI=1S/C23H23N3O3/c1-16-14-26(15-24-16)20-9-7-17(13-22(20)28-2)8-10-23(27)25-19-11-12-29-21-6-4-3-5-18(19)21/h3-10,13-15,19H,11-12H2,1-2H3,(H,25,27)/b10-8+/t19-/m0/s1
InChIKeyBMVHJNZTTHXSNU-RQMBKDMJSA-N
MW389.46 g/mol
LogP3.84
Rot. Bonds5

About (E)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide

(E)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide (PubChem CID 59170806) has the molecular formula C23H23N3O3 and a molecular weight of 389.46 g/mol. Its IUPAC name is (E)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide
PubChem CID59170806
Molecular FormulaC23H23N3O3
Molecular Weight389.46 g/mol
Exact Mass389.17
IUPAC Name(E)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)N[C@H]2CCOc3ccccc32)ccc1-n1cnc(C)c1
InChIInChI=1S/C23H23N3O3/c1-16-14-26(15-24-16)20-9-7-17(13-22(20)28-2)8-10-23(27)25-19-11-12-29-21-6-4-3-5-18(19)21/h3-10,13-15,19H,11-12H2,1-2H3,(H,25,27)/b10-8+/t19-/m0/s1
InChIKeyBMVHJNZTTHXSNU-RQMBKDMJSA-N
XLogP3.84
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide
CID 59170948
N-[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide
CID 123962202
(E)-N-(2,3-dihydro-1H-inden-1-yl)-3-[4-(4-methylimidazol-1-yl)-3-propoxyphenyl]prop-2-enamide
CID 88997184
3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-methylprop-2-enamide
CID 142686276
(E)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enoic acid
CID 59528030
(E)-N-(2,3-dihydro-1H-inden-1-yl)-3-[4-[4-(fluoromethyl)imidazol-1-yl]-3-methoxyphenyl]prop-2-enamide
CID 59170993
(E)-3-[3-but-2-ynoxy-4-(4-methylimidazol-1-yl)phenyl]-N-(2,3-dihydro-1H-inden-1-yl)prop-2-enamide
CID 59170730
(E)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide
CID 68521034
(E)-N-(3,4-dihydro-2H-chromen-4-yl)-3-(2,3-dimethoxyphenyl)prop-2-enamide
CID 46813693
N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3-methylbut-3-enamide
CID 91032957
(E)-N-cyclopropyl-N-(2,3-dihydro-1H-inden-1-yl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methylprop-2-enamide
CID 87216300
N-[(1S)-1-fluoro-2,3-dihydro-1H-inden-2-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-methylprop-2-enamide
CID 91577055

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide (CID 59170806) is (E)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide is COc1cc(/C=C/C(=O)N[C@H]2CCOc3ccccc32)ccc1-n1cnc(C)c1.
What is the InChIKey of (E)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide?
The InChIKey is BMVHJNZTTHXSNU-RQMBKDMJSA-N. The full InChI is InChI=1S/C23H23N3O3/c1-16-14-26(15-24-16)20-9-7-17(13-22(20)28-2)8-10-23(27)25-19-11-12-29-21-6-4-3-5-18(19)21/h3-10,13-15,19H,11-12H2,1-2H3,(H,25,27)/b10-8+/t19-/m0/s1.
What are the key properties of (E)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide?
(E)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide has a molecular weight of 389.46 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 59170806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).