1-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-5-[(E)-3-phenylprop-2-enyl]-2,3,6,7-tetrahydro-1,5-benzodiazonin-4-one

C30H34N2O4 — CID 134787018

IUPAC1-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-5-[(E)-3-phenylprop-2-enyl]-2,3,6,7-tetrahydro-1,5-benzodiazonin-4-one
SMILESCOc1ccc(OCC(O)CN2CCC(=O)N(C/C=C/c3ccccc3)CCc3ccccc32)cc1
InChIInChI=1S/C30H34N2O4/c1-35-27-13-15-28(16-14-27)36-23-26(33)22-32-21-18-30(34)31(19-7-10-24-8-3-2-4-9-24)20-17-25-11-5-6-12-29(25)32/h2-16,26,33H,17-23H2,1H3/b10-7+
InChIKeyHUMTXHVFOGUOSY-JXMROGBWSA-N
MW486.61 g/mol
LogP4.43
Rot. Bonds9

About 1-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-5-[(E)-3-phenylprop-2-enyl]-2,3,6,7-tetrahydro-1,5-benzodiazonin-4-one

1-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-5-[(E)-3-phenylprop-2-enyl]-2,3,6,7-tetrahydro-1,5-benzodiazonin-4-one (PubChem CID 134787018) has the molecular formula C30H34N2O4 and a molecular weight of 486.61 g/mol. Its IUPAC name is 1-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-5-[(E)-3-phenylprop-2-enyl]-2,3,6,7-tetrahydro-1,5-benzodiazonin-4-one.

Molecular Properties

Compound Name1-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-5-[(E)-3-phenylprop-2-enyl]-2,3,6,7-tetrahydro-1,5-benzodiazonin-4-one
PubChem CID134787018
Molecular FormulaC30H34N2O4
Molecular Weight486.61 g/mol
Exact Mass486.25
IUPAC Name1-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-5-[(E)-3-phenylprop-2-enyl]-2,3,6,7-tetrahydro-1,5-benzodiazonin-4-one
SMILESCOc1ccc(OCC(O)CN2CCC(=O)N(C/C=C/c3ccccc3)CCc3ccccc32)cc1
InChIInChI=1S/C30H34N2O4/c1-35-27-13-15-28(16-14-27)36-23-26(33)22-32-21-18-30(34)31(19-7-10-24-8-3-2-4-9-24)20-17-25-11-5-6-12-29(25)32/h2-16,26,33H,17-23H2,1H3/b10-7+
InChIKeyHUMTXHVFOGUOSY-JXMROGBWSA-N
XLogP4.43
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.61
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,3-dihydroindol-1-yl)-3-(4-methoxyphenoxy)propan-2-ol
CID 3350158
1-(2,3-dihydroindol-1-yl)-3-(4-methoxyphenoxy)propan-2-ol;hydrochloride
CID 138959492
1-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-5-(2-methoxyethyl)-3,6-dihydro-2H-1,5-benzodiazocin-4-one
CID 70655995
ethyl 2-[1-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-4-oxo-3,6-dihydro-2H-1,5-benzodiazocin-5-yl]acetate
CID 67151499
5-cyclopentyl-1-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3,6-dihydro-2H-1,5-benzodiazocin-4-one
CID 134787075
1-(2,3-dihydroindol-1-yl)-3-naphthalen-2-yloxypropan-2-ol
CID 19133022
1-(2,3-dihydroindol-1-yl)-3-(4-propan-2-ylphenoxy)propan-2-ol
CID 138959489
(2S)-1-(2,3-dihydroindol-1-yl)-3-[4-[4-[(2S)-3-(2,3-dihydroindol-1-yl)-2-hydroxypropoxy]phenyl]sulfonylphenoxy]propan-2-ol
CID 100822983
8-fluoro-1-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-5-prop-2-enyl-3,6-dihydro-2H-1,5-benzodiazocin-4-one
CID 134786761
1-(2,3-dihydroindol-1-yl)-3-(2,6-dimethoxyphenoxy)propan-2-ol
CID 138959504
1-[4-[(2R)-3-(2,3-dihydroindol-1-yl)-2-hydroxypropoxy]-3-methoxyphenyl]ethanone
CID 94488286
1-(3,4-dihydro-2H-quinolin-1-yl)-3-(4-nitrophenoxy)propan-2-ol
CID 3763167

Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-5-[(E)-3-phenylprop-2-enyl]-2,3,6,7-tetrahydro-1,5-benzodiazonin-4-one?
The IUPAC name of 1-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-5-[(E)-3-phenylprop-2-enyl]-2,3,6,7-tetrahydro-1,5-benzodiazonin-4-one (CID 134787018) is 1-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-5-[(E)-3-phenylprop-2-enyl]-2,3,6,7-tetrahydro-1,5-benzodiazonin-4-one.
What is the SMILES notation for 1-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-5-[(E)-3-phenylprop-2-enyl]-2,3,6,7-tetrahydro-1,5-benzodiazonin-4-one?
The canonical SMILES for 1-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-5-[(E)-3-phenylprop-2-enyl]-2,3,6,7-tetrahydro-1,5-benzodiazonin-4-one is COc1ccc(OCC(O)CN2CCC(=O)N(C/C=C/c3ccccc3)CCc3ccccc32)cc1.
What is the InChIKey of 1-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-5-[(E)-3-phenylprop-2-enyl]-2,3,6,7-tetrahydro-1,5-benzodiazonin-4-one?
The InChIKey is HUMTXHVFOGUOSY-JXMROGBWSA-N. The full InChI is InChI=1S/C30H34N2O4/c1-35-27-13-15-28(16-14-27)36-23-26(33)22-32-21-18-30(34)31(19-7-10-24-8-3-2-4-9-24)20-17-25-11-5-6-12-29(25)32/h2-16,26,33H,17-23H2,1H3/b10-7+.
What are the key properties of 1-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-5-[(E)-3-phenylprop-2-enyl]-2,3,6,7-tetrahydro-1,5-benzodiazonin-4-one?
1-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-5-[(E)-3-phenylprop-2-enyl]-2,3,6,7-tetrahydro-1,5-benzodiazonin-4-one has a molecular weight of 486.61 g/mol, XLogP of 4.43, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-5-[(E)-3-phenylprop-2-enyl]-2,3,6,7-tetrahydro-1,5-benzodiazonin-4-one is sourced from PubChem (CID 134787018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).