1-[3-[dimethoxy-(4-methoxyphenyl)methyl]phenyl]-2-dimethoxyphosphorylethanone;7-[2-[(E,3R)-3-hydroxy-3-[3-(4-methoxybenzoyl)phenyl]prop-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid

C48H58NO13P — CID 87885599

IUPAC1-[3-[dimethoxy-(4-methoxyphenyl)methyl]phenyl]-2-dimethoxyphosphorylethanone;7-[2-[(E,3R)-3-hydroxy-3-[3-(4-methoxybenzoyl)phenyl]prop-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid
SMILESCOc1ccc(C(=O)c2cccc([C@H](O)/C=C/C3CCC(=O)N3CCCCCCC(=O)O)c2)cc1.COc1ccc(C(OC)(OC)c2cccc(C(=O)CP(=O)(OC)OC)c2)cc1
InChIInChI=1S/C28H33NO6.C20H25O7P/c1-35-24-14-10-20(11-15-24)28(34)22-8-6-7-21(19-22)25(30)16-12-23-13-17-26(31)29(23)18-5-3-2-4-9-27(32)33;1-23-18-11-9-16(10-12-18)20(24-2,25-3)17-8-6-7-15(13-17)19(21)14-28(22,26-4)27-5/h6-8,10-12,14-16,19,23,25,30H,2-5,9,13,17-18H2,1H3,(H,32,33);6-13H,14H2,1-5H3/b16-12+;/t23?,25-;/m1./s1
InChIKeyLIULLIKWBJENEW-XKBCJGJASA-N
MW887.96 g/mol
LogP8.40
Rot. Bonds23

About 1-[3-[dimethoxy-(4-methoxyphenyl)methyl]phenyl]-2-dimethoxyphosphorylethanone;7-[2-[(E,3R)-3-hydroxy-3-[3-(4-methoxybenzoyl)phenyl]prop-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid

1-[3-[dimethoxy-(4-methoxyphenyl)methyl]phenyl]-2-dimethoxyphosphorylethanone;7-[2-[(E,3R)-3-hydroxy-3-[3-(4-methoxybenzoyl)phenyl]prop-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid (PubChem CID 87885599) has the molecular formula C48H58NO13P and a molecular weight of 887.96 g/mol. Its IUPAC name is 1-[3-[dimethoxy-(4-methoxyphenyl)methyl]phenyl]-2-dimethoxyphosphorylethanone;7-[2-[(E,3R)-3-hydroxy-3-[3-(4-methoxybenzoyl)phenyl]prop-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid.

Molecular Properties

Compound Name1-[3-[dimethoxy-(4-methoxyphenyl)methyl]phenyl]-2-dimethoxyphosphorylethanone;7-[2-[(E,3R)-3-hydroxy-3-[3-(4-methoxybenzoyl)phenyl]prop-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid
PubChem CID87885599
Molecular FormulaC48H58NO13P
Molecular Weight887.96 g/mol
Exact Mass887.36
IUPAC Name1-[3-[dimethoxy-(4-methoxyphenyl)methyl]phenyl]-2-dimethoxyphosphorylethanone;7-[2-[(E,3R)-3-hydroxy-3-[3-(4-methoxybenzoyl)phenyl]prop-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid
SMILESCOc1ccc(C(=O)c2cccc([C@H](O)/C=C/C3CCC(=O)N3CCCCCCC(=O)O)c2)cc1.COc1ccc(C(OC)(OC)c2cccc(C(=O)CP(=O)(OC)OC)c2)cc1
InChIInChI=1S/C28H33NO6.C20H25O7P/c1-35-24-14-10-20(11-15-24)28(34)22-8-6-7-21(19-22)25(30)16-12-23-13-17-26(31)29(23)18-5-3-2-4-9-27(32)33;1-23-18-11-9-16(10-12-18)20(24-2,25-3)17-8-6-7-15(13-17)19(21)14-28(22,26-4)27-5/h6-8,10-12,14-16,19,23,25,30H,2-5,9,13,17-18H2,1H3,(H,32,33);6-13H,14H2,1-5H3/b16-12+;/t23?,25-;/m1./s1
InChIKeyLIULLIKWBJENEW-XKBCJGJASA-N
XLogP8.40
TPSA184.43 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds23
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500887.96
LogP ≤ 58.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[dimethoxy-(4-methoxyphenyl)methyl]phenyl]-2-dimethoxyphosphorylethanone;7-[2-[(E,3R)-3-hydroxy-3-[3-(4-methoxybenzoyl)phenyl]prop-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid?
The IUPAC name of 1-[3-[dimethoxy-(4-methoxyphenyl)methyl]phenyl]-2-dimethoxyphosphorylethanone;7-[2-[(E,3R)-3-hydroxy-3-[3-(4-methoxybenzoyl)phenyl]prop-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid (CID 87885599) is 1-[3-[dimethoxy-(4-methoxyphenyl)methyl]phenyl]-2-dimethoxyphosphorylethanone;7-[2-[(E,3R)-3-hydroxy-3-[3-(4-methoxybenzoyl)phenyl]prop-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid.
What is the SMILES notation for 1-[3-[dimethoxy-(4-methoxyphenyl)methyl]phenyl]-2-dimethoxyphosphorylethanone;7-[2-[(E,3R)-3-hydroxy-3-[3-(4-methoxybenzoyl)phenyl]prop-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid?
The canonical SMILES for 1-[3-[dimethoxy-(4-methoxyphenyl)methyl]phenyl]-2-dimethoxyphosphorylethanone;7-[2-[(E,3R)-3-hydroxy-3-[3-(4-methoxybenzoyl)phenyl]prop-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid is COc1ccc(C(=O)c2cccc([C@H](O)/C=C/C3CCC(=O)N3CCCCCCC(=O)O)c2)cc1.COc1ccc(C(OC)(OC)c2cccc(C(=O)CP(=O)(OC)OC)c2)cc1.
What is the InChIKey of 1-[3-[dimethoxy-(4-methoxyphenyl)methyl]phenyl]-2-dimethoxyphosphorylethanone;7-[2-[(E,3R)-3-hydroxy-3-[3-(4-methoxybenzoyl)phenyl]prop-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid?
The InChIKey is LIULLIKWBJENEW-XKBCJGJASA-N. The full InChI is InChI=1S/C28H33NO6.C20H25O7P/c1-35-24-14-10-20(11-15-24)28(34)22-8-6-7-21(19-22)25(30)16-12-23-13-17-26(31)29(23)18-5-3-2-4-9-27(32)33;1-23-18-11-9-16(10-12-18)20(24-2,25-3)17-8-6-7-15(13-17)19(21)14-28(22,26-4)27-5/h6-8,10-12,14-16,19,23,25,30H,2-5,9,13,17-18H2,1H3,(H,32,33);6-13H,14H2,1-5H3/b16-12+;/t23?,25-;/m1./s1.
What are the key properties of 1-[3-[dimethoxy-(4-methoxyphenyl)methyl]phenyl]-2-dimethoxyphosphorylethanone;7-[2-[(E,3R)-3-hydroxy-3-[3-(4-methoxybenzoyl)phenyl]prop-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid?
1-[3-[dimethoxy-(4-methoxyphenyl)methyl]phenyl]-2-dimethoxyphosphorylethanone;7-[2-[(E,3R)-3-hydroxy-3-[3-(4-methoxybenzoyl)phenyl]prop-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid has a molecular weight of 887.96 g/mol, XLogP of 8.40, 23 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[dimethoxy-(4-methoxyphenyl)methyl]phenyl]-2-dimethoxyphosphorylethanone;7-[2-[(E,3R)-3-hydroxy-3-[3-(4-methoxybenzoyl)phenyl]prop-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid is sourced from PubChem (CID 87885599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).