1-ethoxypropane;(E)-3-[4-[(4-methoxyphenyl)methyl]phenyl]-1-phenylprop-2-en-1-one;[4-[4-[[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]methyl]phenyl]phenyl] acetate;1-propoxypropane

C64H70O7 — CID 123448137

IUPAC1-ethoxypropane;(E)-3-[4-[(4-methoxyphenyl)methyl]phenyl]-1-phenylprop-2-en-1-one;[4-[4-[[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]methyl]phenyl]phenyl] acetate;1-propoxypropane
SMILESCC(=O)Oc1ccc(-c2ccc(Cc3ccc(/C=C/C(=O)c4ccccc4)cc3)cc2)cc1.CCCOCC.CCCOCCC.COc1ccc(Cc2ccc(/C=C/C(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C30H24O3.C23H20O2.C6H14O.C5H12O/c1-22(31)33-29-18-16-27(17-19-29)26-14-11-25(12-15-26)21-24-9-7-23(8-10-24)13-20-30(32)28-5-3-2-4-6-28;1-25-22-14-11-20(12-15-22)17-19-9-7-18(8-10-19)13-16-23(24)21-5-3-2-4-6-21;1-3-5-7-6-4-2;1-3-5-6-4-2/h2-20H,21H2,1H3;2-16H,17H2,1H3;3-6H2,1-2H3;3-5H2,1-2H3/b20-13+;16-13+;;
InChIKeyRZTJDQZKHJVMGI-QXBYACROSA-N
MW951.26 g/mol
LogP15.20
Rot. Bonds20

About 1-ethoxypropane;(E)-3-[4-[(4-methoxyphenyl)methyl]phenyl]-1-phenylprop-2-en-1-one;[4-[4-[[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]methyl]phenyl]phenyl] acetate;1-propoxypropane

1-ethoxypropane;(E)-3-[4-[(4-methoxyphenyl)methyl]phenyl]-1-phenylprop-2-en-1-one;[4-[4-[[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]methyl]phenyl]phenyl] acetate;1-propoxypropane (PubChem CID 123448137) has the molecular formula C64H70O7 and a molecular weight of 951.26 g/mol. Its IUPAC name is 1-ethoxypropane;(E)-3-[4-[(4-methoxyphenyl)methyl]phenyl]-1-phenylprop-2-en-1-one;[4-[4-[[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]methyl]phenyl]phenyl] acetate;1-propoxypropane.

Molecular Properties

Compound Name1-ethoxypropane;(E)-3-[4-[(4-methoxyphenyl)methyl]phenyl]-1-phenylprop-2-en-1-one;[4-[4-[[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]methyl]phenyl]phenyl] acetate;1-propoxypropane
PubChem CID123448137
Molecular FormulaC64H70O7
Molecular Weight951.26 g/mol
Exact Mass950.51
IUPAC Name1-ethoxypropane;(E)-3-[4-[(4-methoxyphenyl)methyl]phenyl]-1-phenylprop-2-en-1-one;[4-[4-[[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]methyl]phenyl]phenyl] acetate;1-propoxypropane
SMILESCC(=O)Oc1ccc(-c2ccc(Cc3ccc(/C=C/C(=O)c4ccccc4)cc3)cc2)cc1.CCCOCC.CCCOCCC.COc1ccc(Cc2ccc(/C=C/C(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C30H24O3.C23H20O2.C6H14O.C5H12O/c1-22(31)33-29-18-16-27(17-19-29)26-14-11-25(12-15-26)21-24-9-7-23(8-10-24)13-20-30(32)28-5-3-2-4-6-28;1-25-22-14-11-20(12-15-22)17-19-9-7-18(8-10-19)13-16-23(24)21-5-3-2-4-6-21;1-3-5-7-6-4-2;1-3-5-6-4-2/h2-20H,21H2,1H3;2-16H,17H2,1H3;3-6H2,1-2H3;3-5H2,1-2H3/b20-13+;16-13+;;
InChIKeyRZTJDQZKHJVMGI-QXBYACROSA-N
XLogP15.20
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500951.26
LogP ≤ 515.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-ethoxypropane;(E)-3-[4-[(4-methoxyphenyl)methyl]phenyl]-1-phenylprop-2-en-1-one;[4-[4-[[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]methyl]phenyl]phenyl] acetate;1-propoxypropane with MolForge

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Related Compounds

[4-[[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]methyl]phenyl] acetate
CID 58289351
[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] (Z)-3-(4-methoxyphenyl)prop-2-enoate
CID 51521387
[4-(3-oxo-3-phenylprop-1-enyl)phenyl] 2-phenylacetate
CID 4080107
(4-benzoylphenyl) (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 43910920
[4-[3-(4-ethoxyphenyl)prop-2-enoyl]phenyl] 4-methoxybenzoate
CID 3529372
(2E,4E)-5-(4-methoxyphenyl)-1-phenylpenta-2,4-dien-1-one
CID 10539553
(E)-3-(3-butoxy-4-methoxyphenyl)-1-(4-phenylphenyl)prop-2-en-1-one
CID 7946721
(E)-3-(4-methoxyphenyl)-1-[3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one
CID 6153080
4-[3-(4-methoxyphenyl)prop-2-enoyl]benzaldehyde
CID 150176729
[4-[(Z)-3-oxo-3-phenylprop-1-enyl]phenyl] 2-methylprop-2-enoate
CID 70479424
[4-[[4-[4-[(4-methoxyphenyl)methyl]phenoxy]carbonyloxyphenyl]methyl]phenyl] acetate
CID 158229898
(E)-3-[4-[[4-[4-[2-(3,5-diaminophenyl)-2-oxoethyl]phenyl]phenyl]methyl]phenyl]-1-phenylprop-2-en-1-one
CID 58289367

Frequently Asked Questions

What is the IUPAC name of 1-ethoxypropane;(E)-3-[4-[(4-methoxyphenyl)methyl]phenyl]-1-phenylprop-2-en-1-one;[4-[4-[[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]methyl]phenyl]phenyl] acetate;1-propoxypropane?
The IUPAC name of 1-ethoxypropane;(E)-3-[4-[(4-methoxyphenyl)methyl]phenyl]-1-phenylprop-2-en-1-one;[4-[4-[[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]methyl]phenyl]phenyl] acetate;1-propoxypropane (CID 123448137) is 1-ethoxypropane;(E)-3-[4-[(4-methoxyphenyl)methyl]phenyl]-1-phenylprop-2-en-1-one;[4-[4-[[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]methyl]phenyl]phenyl] acetate;1-propoxypropane.
What is the SMILES notation for 1-ethoxypropane;(E)-3-[4-[(4-methoxyphenyl)methyl]phenyl]-1-phenylprop-2-en-1-one;[4-[4-[[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]methyl]phenyl]phenyl] acetate;1-propoxypropane?
The canonical SMILES for 1-ethoxypropane;(E)-3-[4-[(4-methoxyphenyl)methyl]phenyl]-1-phenylprop-2-en-1-one;[4-[4-[[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]methyl]phenyl]phenyl] acetate;1-propoxypropane is CC(=O)Oc1ccc(-c2ccc(Cc3ccc(/C=C/C(=O)c4ccccc4)cc3)cc2)cc1.CCCOCC.CCCOCCC.COc1ccc(Cc2ccc(/C=C/C(=O)c3ccccc3)cc2)cc1.
What is the InChIKey of 1-ethoxypropane;(E)-3-[4-[(4-methoxyphenyl)methyl]phenyl]-1-phenylprop-2-en-1-one;[4-[4-[[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]methyl]phenyl]phenyl] acetate;1-propoxypropane?
The InChIKey is RZTJDQZKHJVMGI-QXBYACROSA-N. The full InChI is InChI=1S/C30H24O3.C23H20O2.C6H14O.C5H12O/c1-22(31)33-29-18-16-27(17-19-29)26-14-11-25(12-15-26)21-24-9-7-23(8-10-24)13-20-30(32)28-5-3-2-4-6-28;1-25-22-14-11-20(12-15-22)17-19-9-7-18(8-10-19)13-16-23(24)21-5-3-2-4-6-21;1-3-5-7-6-4-2;1-3-5-6-4-2/h2-20H,21H2,1H3;2-16H,17H2,1H3;3-6H2,1-2H3;3-5H2,1-2H3/b20-13+;16-13+;;.
What are the key properties of 1-ethoxypropane;(E)-3-[4-[(4-methoxyphenyl)methyl]phenyl]-1-phenylprop-2-en-1-one;[4-[4-[[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]methyl]phenyl]phenyl] acetate;1-propoxypropane?
1-ethoxypropane;(E)-3-[4-[(4-methoxyphenyl)methyl]phenyl]-1-phenylprop-2-en-1-one;[4-[4-[[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]methyl]phenyl]phenyl] acetate;1-propoxypropane has a molecular weight of 951.26 g/mol, XLogP of 15.20, 20 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxypropane;(E)-3-[4-[(4-methoxyphenyl)methyl]phenyl]-1-phenylprop-2-en-1-one;[4-[4-[[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]methyl]phenyl]phenyl] acetate;1-propoxypropane is sourced from PubChem (CID 123448137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).