6-(3-hydroxyphenyl)-6-methyl-1-morpholin-4-ylheptan-1-one;(2E,4E)-6-methyl-1-morpholin-4-yl-6-(3-phenylmethoxyphenyl)hepta-2,4-dien-1-one;molecular hydrogen

C43H58N2O6 — CID 162070529

IUPAC6-(3-hydroxyphenyl)-6-methyl-1-morpholin-4-ylheptan-1-one;(2E,4E)-6-methyl-1-morpholin-4-yl-6-(3-phenylmethoxyphenyl)hepta-2,4-dien-1-one;molecular hydrogen
SMILESCC(C)(/C=C/C=C/C(=O)N1CCOCC1)c1cccc(OCc2ccccc2)c1.CC(C)(CCCCC(=O)N1CCOCC1)c1cccc(O)c1.[H][H]
InChIInChI=1S/C25H29NO3.C18H27NO3.H2/c1-25(2,14-7-6-13-24(27)26-15-17-28-18-16-26)22-11-8-12-23(19-22)29-20-21-9-4-3-5-10-21;1-18(2,15-6-5-7-16(20)14-15)9-4-3-8-17(21)19-10-12-22-13-11-19;/h3-14,19H,15-18,20H2,1-2H3;5-7,14,20H,3-4,8-13H2,1-2H3;1H/b13-6+,14-7+;;
InChIKeyZBABABYHJRRXIY-LGSQZJCASA-N
MW698.95 g/mol
LogP7.85
Rot. Bonds13

About 6-(3-hydroxyphenyl)-6-methyl-1-morpholin-4-ylheptan-1-one;(2E,4E)-6-methyl-1-morpholin-4-yl-6-(3-phenylmethoxyphenyl)hepta-2,4-dien-1-one;molecular hydrogen

6-(3-hydroxyphenyl)-6-methyl-1-morpholin-4-ylheptan-1-one;(2E,4E)-6-methyl-1-morpholin-4-yl-6-(3-phenylmethoxyphenyl)hepta-2,4-dien-1-one;molecular hydrogen (PubChem CID 162070529) has the molecular formula C43H58N2O6 and a molecular weight of 698.95 g/mol. Its IUPAC name is 6-(3-hydroxyphenyl)-6-methyl-1-morpholin-4-ylheptan-1-one;(2E,4E)-6-methyl-1-morpholin-4-yl-6-(3-phenylmethoxyphenyl)hepta-2,4-dien-1-one;molecular hydrogen.

Molecular Properties

Compound Name6-(3-hydroxyphenyl)-6-methyl-1-morpholin-4-ylheptan-1-one;(2E,4E)-6-methyl-1-morpholin-4-yl-6-(3-phenylmethoxyphenyl)hepta-2,4-dien-1-one;molecular hydrogen
PubChem CID162070529
Molecular FormulaC43H58N2O6
Molecular Weight698.95 g/mol
Exact Mass698.43
IUPAC Name6-(3-hydroxyphenyl)-6-methyl-1-morpholin-4-ylheptan-1-one;(2E,4E)-6-methyl-1-morpholin-4-yl-6-(3-phenylmethoxyphenyl)hepta-2,4-dien-1-one;molecular hydrogen
SMILESCC(C)(/C=C/C=C/C(=O)N1CCOCC1)c1cccc(OCc2ccccc2)c1.CC(C)(CCCCC(=O)N1CCOCC1)c1cccc(O)c1.[H][H]
InChIInChI=1S/C25H29NO3.C18H27NO3.H2/c1-25(2,14-7-6-13-24(27)26-15-17-28-18-16-26)22-11-8-12-23(19-22)29-20-21-9-4-3-5-10-21;1-18(2,15-6-5-7-16(20)14-15)9-4-3-8-17(21)19-10-12-22-13-11-19;/h3-14,19H,15-18,20H2,1-2H3;5-7,14,20H,3-4,8-13H2,1-2H3;1H/b13-6+,14-7+;;
InChIKeyZBABABYHJRRXIY-LGSQZJCASA-N
XLogP7.85
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.95
LogP ≤ 57.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-methyl-6-(3-phenylmethoxyphenyl)hepta-2,4-dienoic acid
CID 72530435
5,5-difluoro-5-(3-phenylmethoxyphenyl)-1-pyrrolidin-1-ylpentan-1-one
CID 146723962
5-methyl-5-[7-(2-methyl-6-morpholin-4-yl-6-oxohexan-2-yl)anthracen-2-yl]-1-morpholin-4-ylhexan-1-one
CID 56636749
1-(2-methylnonan-2-yl)-3-phenylmethoxybenzene
CID 141065806
N-[[2-[2-hydroxy-4-(2-methyl-7-morpholin-4-yl-7-oxoheptan-2-yl)phenyl]phenyl]methyl]furan-2-carboxamide
CID 11511736
6-[4-[2-(aminomethyl)phenyl]-3-methoxyphenyl]-6-methyl-1-morpholin-4-ylheptan-1-one;6-[4-[3-(aminomethyl)phenyl]-3-methoxyphenyl]-6-methyl-1-morpholin-4-ylheptan-1-one
CID 157210754
(E)-1-(4-methyl-1,4-diazepan-1-yl)-3-(3-phenylmethoxyphenyl)prop-2-en-1-one
CID 78832553
3-(3-methylphenoxy)-1-morpholin-4-ylpropan-1-one
CID 60635766
N-[2-methyl-2-(3-phenylmethoxyphenyl)propyl]propanamide
CID 118609735
1-(2-methyl-1-prop-2-enoxypropan-2-yl)-3-phenylmethoxybenzene
CID 59204436
1-[[2-[2-hydroxy-4-(2-methyl-7-morpholin-4-yl-7-oxoheptan-2-yl)phenyl]phenyl]methyl]-3-propan-2-ylurea
CID 11555038
2-(3-phenylmethoxyphenyl)propan-2-ol
CID 13368032

Frequently Asked Questions

What is the IUPAC name of 6-(3-hydroxyphenyl)-6-methyl-1-morpholin-4-ylheptan-1-one;(2E,4E)-6-methyl-1-morpholin-4-yl-6-(3-phenylmethoxyphenyl)hepta-2,4-dien-1-one;molecular hydrogen?
The IUPAC name of 6-(3-hydroxyphenyl)-6-methyl-1-morpholin-4-ylheptan-1-one;(2E,4E)-6-methyl-1-morpholin-4-yl-6-(3-phenylmethoxyphenyl)hepta-2,4-dien-1-one;molecular hydrogen (CID 162070529) is 6-(3-hydroxyphenyl)-6-methyl-1-morpholin-4-ylheptan-1-one;(2E,4E)-6-methyl-1-morpholin-4-yl-6-(3-phenylmethoxyphenyl)hepta-2,4-dien-1-one;molecular hydrogen.
What is the SMILES notation for 6-(3-hydroxyphenyl)-6-methyl-1-morpholin-4-ylheptan-1-one;(2E,4E)-6-methyl-1-morpholin-4-yl-6-(3-phenylmethoxyphenyl)hepta-2,4-dien-1-one;molecular hydrogen?
The canonical SMILES for 6-(3-hydroxyphenyl)-6-methyl-1-morpholin-4-ylheptan-1-one;(2E,4E)-6-methyl-1-morpholin-4-yl-6-(3-phenylmethoxyphenyl)hepta-2,4-dien-1-one;molecular hydrogen is CC(C)(/C=C/C=C/C(=O)N1CCOCC1)c1cccc(OCc2ccccc2)c1.CC(C)(CCCCC(=O)N1CCOCC1)c1cccc(O)c1.[H][H].
What is the InChIKey of 6-(3-hydroxyphenyl)-6-methyl-1-morpholin-4-ylheptan-1-one;(2E,4E)-6-methyl-1-morpholin-4-yl-6-(3-phenylmethoxyphenyl)hepta-2,4-dien-1-one;molecular hydrogen?
The InChIKey is ZBABABYHJRRXIY-LGSQZJCASA-N. The full InChI is InChI=1S/C25H29NO3.C18H27NO3.H2/c1-25(2,14-7-6-13-24(27)26-15-17-28-18-16-26)22-11-8-12-23(19-22)29-20-21-9-4-3-5-10-21;1-18(2,15-6-5-7-16(20)14-15)9-4-3-8-17(21)19-10-12-22-13-11-19;/h3-14,19H,15-18,20H2,1-2H3;5-7,14,20H,3-4,8-13H2,1-2H3;1H/b13-6+,14-7+;;.
What are the key properties of 6-(3-hydroxyphenyl)-6-methyl-1-morpholin-4-ylheptan-1-one;(2E,4E)-6-methyl-1-morpholin-4-yl-6-(3-phenylmethoxyphenyl)hepta-2,4-dien-1-one;molecular hydrogen?
6-(3-hydroxyphenyl)-6-methyl-1-morpholin-4-ylheptan-1-one;(2E,4E)-6-methyl-1-morpholin-4-yl-6-(3-phenylmethoxyphenyl)hepta-2,4-dien-1-one;molecular hydrogen has a molecular weight of 698.95 g/mol, XLogP of 7.85, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-hydroxyphenyl)-6-methyl-1-morpholin-4-ylheptan-1-one;(2E,4E)-6-methyl-1-morpholin-4-yl-6-(3-phenylmethoxyphenyl)hepta-2,4-dien-1-one;molecular hydrogen is sourced from PubChem (CID 162070529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).