(5S)-5-[(4-methoxyphenyl)methoxy]-7-(3-methoxy-4-phenylmethoxyphenyl)hept-1-en-3-one

C29H32O5 — CID 56958789

IUPAC(5S)-5-[(4-methoxyphenyl)methoxy]-7-(3-methoxy-4-phenylmethoxyphenyl)hept-1-en-3-one
SMILESC=CC(=O)C[C@H](CCc1ccc(OCc2ccccc2)c(OC)c1)OCc1ccc(OC)cc1
InChIInChI=1S/C29H32O5/c1-4-25(30)19-27(33-20-24-11-14-26(31-2)15-12-24)16-10-22-13-17-28(29(18-22)32-3)34-21-23-8-6-5-7-9-23/h4-9,11-15,17-18,27H,1,10,16,19-21H2,2-3H3/t27-/m0/s1
InChIKeyJRGOYSSAYYXWIF-MHZLTWQESA-N
MW460.57 g/mol
LogP5.95
Rot. Bonds14

About (5S)-5-[(4-methoxyphenyl)methoxy]-7-(3-methoxy-4-phenylmethoxyphenyl)hept-1-en-3-one

(5S)-5-[(4-methoxyphenyl)methoxy]-7-(3-methoxy-4-phenylmethoxyphenyl)hept-1-en-3-one (PubChem CID 56958789) has the molecular formula C29H32O5 and a molecular weight of 460.57 g/mol. Its IUPAC name is (5S)-5-[(4-methoxyphenyl)methoxy]-7-(3-methoxy-4-phenylmethoxyphenyl)hept-1-en-3-one.

Molecular Properties

Compound Name(5S)-5-[(4-methoxyphenyl)methoxy]-7-(3-methoxy-4-phenylmethoxyphenyl)hept-1-en-3-one
PubChem CID56958789
Molecular FormulaC29H32O5
Molecular Weight460.57 g/mol
Exact Mass460.22
IUPAC Name(5S)-5-[(4-methoxyphenyl)methoxy]-7-(3-methoxy-4-phenylmethoxyphenyl)hept-1-en-3-one
SMILESC=CC(=O)C[C@H](CCc1ccc(OCc2ccccc2)c(OC)c1)OCc1ccc(OC)cc1
InChIInChI=1S/C29H32O5/c1-4-25(30)19-27(33-20-24-11-14-26(31-2)15-12-24)16-10-22-13-17-28(29(18-22)32-3)34-21-23-8-6-5-7-9-23/h4-9,11-15,17-18,27H,1,10,16,19-21H2,2-3H3/t27-/m0/s1
InChIKeyJRGOYSSAYYXWIF-MHZLTWQESA-N
XLogP5.95
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.57
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(3-methoxy-4-phenylmethoxyphenyl)-2-methylbutanamide
CID 68669823
3-(3-methoxy-4-phenylmethoxyphenyl)propanoic acid
CID 2752415
2-(4-methoxyphenyl)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]acetamide
CID 27865855
3-(3-methoxy-4-phenylmethoxyphenyl)propanamide
CID 18442581
4-(3-methoxy-4-phenylmethoxyphenyl)butanoic acid
CID 117484134
2-methoxy-4-(2-methoxyethyl)-1-phenylmethoxybenzene
CID 135032978
bis[2-[(3-methoxy-4-phenylmethoxyphenyl)methoxy]phenoxy] carbonate
CID 90151087
(3-methoxy-4-phenylmethoxyphenyl) acetate
CID 57146264
methyl 2-[3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]acetate
CID 134307216
2-(3-methoxy-4-phenylmethoxyphenyl)ethylazanium chloride
CID 2752224
2-methoxy-4-[2-(4-methoxyphenyl)ethyl]-1-[(4-methylphenyl)methoxy]benzene
CID 157158831
N-[3-(3-methoxy-4-phenylmethoxyphenyl)propyl]acetamide
CID 46884554

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(4-methoxyphenyl)methoxy]-7-(3-methoxy-4-phenylmethoxyphenyl)hept-1-en-3-one?
The IUPAC name of (5S)-5-[(4-methoxyphenyl)methoxy]-7-(3-methoxy-4-phenylmethoxyphenyl)hept-1-en-3-one (CID 56958789) is (5S)-5-[(4-methoxyphenyl)methoxy]-7-(3-methoxy-4-phenylmethoxyphenyl)hept-1-en-3-one.
What is the SMILES notation for (5S)-5-[(4-methoxyphenyl)methoxy]-7-(3-methoxy-4-phenylmethoxyphenyl)hept-1-en-3-one?
The canonical SMILES for (5S)-5-[(4-methoxyphenyl)methoxy]-7-(3-methoxy-4-phenylmethoxyphenyl)hept-1-en-3-one is C=CC(=O)C[C@H](CCc1ccc(OCc2ccccc2)c(OC)c1)OCc1ccc(OC)cc1.
What is the InChIKey of (5S)-5-[(4-methoxyphenyl)methoxy]-7-(3-methoxy-4-phenylmethoxyphenyl)hept-1-en-3-one?
The InChIKey is JRGOYSSAYYXWIF-MHZLTWQESA-N. The full InChI is InChI=1S/C29H32O5/c1-4-25(30)19-27(33-20-24-11-14-26(31-2)15-12-24)16-10-22-13-17-28(29(18-22)32-3)34-21-23-8-6-5-7-9-23/h4-9,11-15,17-18,27H,1,10,16,19-21H2,2-3H3/t27-/m0/s1.
What are the key properties of (5S)-5-[(4-methoxyphenyl)methoxy]-7-(3-methoxy-4-phenylmethoxyphenyl)hept-1-en-3-one?
(5S)-5-[(4-methoxyphenyl)methoxy]-7-(3-methoxy-4-phenylmethoxyphenyl)hept-1-en-3-one has a molecular weight of 460.57 g/mol, XLogP of 5.95, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(4-methoxyphenyl)methoxy]-7-(3-methoxy-4-phenylmethoxyphenyl)hept-1-en-3-one is sourced from PubChem (CID 56958789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).