ethane;1-fluoro-4-methoxy-2-[4-[(E)-prop-1-enyl]phenyl]benzene;methyl 3-[3-(acetyloxymethyl)-4-hydroxyphenyl]-3-cyclopropylpropanoate

C34H41FO6 — CID 145014278

IUPACethane;1-fluoro-4-methoxy-2-[4-[(E)-prop-1-enyl]phenyl]benzene;methyl 3-[3-(acetyloxymethyl)-4-hydroxyphenyl]-3-cyclopropylpropanoate
SMILESC/C=C/c1ccc(-c2cc(OC)ccc2F)cc1.CC.COC(=O)CC(c1ccc(O)c(COC(C)=O)c1)C1CC1
InChIInChI=1S/C16H15FO.C16H20O5.C2H6/c1-3-4-12-5-7-13(8-6-12)15-11-14(18-2)9-10-16(15)17;1-10(17)21-9-13-7-12(5-6-15(13)18)14(11-3-4-11)8-16(19)20-2;1-2/h3-11H,1-2H3;5-7,11,14,18H,3-4,8-9H2,1-2H3;1-2H3/b4-3+;;
InChIKeySCMBWERUOQQWMJ-CZEFNJPISA-N
MW564.69 g/mol
LogP8.07
Rot. Bonds9

About ethane;1-fluoro-4-methoxy-2-[4-[(E)-prop-1-enyl]phenyl]benzene;methyl 3-[3-(acetyloxymethyl)-4-hydroxyphenyl]-3-cyclopropylpropanoate

ethane;1-fluoro-4-methoxy-2-[4-[(E)-prop-1-enyl]phenyl]benzene;methyl 3-[3-(acetyloxymethyl)-4-hydroxyphenyl]-3-cyclopropylpropanoate (PubChem CID 145014278) has the molecular formula C34H41FO6 and a molecular weight of 564.69 g/mol. Its IUPAC name is ethane;1-fluoro-4-methoxy-2-[4-[(E)-prop-1-enyl]phenyl]benzene;methyl 3-[3-(acetyloxymethyl)-4-hydroxyphenyl]-3-cyclopropylpropanoate.

Molecular Properties

Compound Nameethane;1-fluoro-4-methoxy-2-[4-[(E)-prop-1-enyl]phenyl]benzene;methyl 3-[3-(acetyloxymethyl)-4-hydroxyphenyl]-3-cyclopropylpropanoate
PubChem CID145014278
Molecular FormulaC34H41FO6
Molecular Weight564.69 g/mol
Exact Mass564.29
IUPAC Nameethane;1-fluoro-4-methoxy-2-[4-[(E)-prop-1-enyl]phenyl]benzene;methyl 3-[3-(acetyloxymethyl)-4-hydroxyphenyl]-3-cyclopropylpropanoate
SMILESC/C=C/c1ccc(-c2cc(OC)ccc2F)cc1.CC.COC(=O)CC(c1ccc(O)c(COC(C)=O)c1)C1CC1
InChIInChI=1S/C16H15FO.C16H20O5.C2H6/c1-3-4-12-5-7-13(8-6-12)15-11-14(18-2)9-10-16(15)17;1-10(17)21-9-13-7-12(5-6-15(13)18)14(11-3-4-11)8-16(19)20-2;1-2/h3-11H,1-2H3;5-7,11,14,18H,3-4,8-9H2,1-2H3;1-2H3/b4-3+;;
InChIKeySCMBWERUOQQWMJ-CZEFNJPISA-N
XLogP8.07
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.69
LogP ≤ 58.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethane;1-fluoro-4-methoxy-2-[4-[(E)-prop-1-enyl]phenyl]benzene;methyl 3-[3-(acetyloxymethyl)-4-hydroxyphenyl]-3-cyclopropylpropanoate?
The IUPAC name of ethane;1-fluoro-4-methoxy-2-[4-[(E)-prop-1-enyl]phenyl]benzene;methyl 3-[3-(acetyloxymethyl)-4-hydroxyphenyl]-3-cyclopropylpropanoate (CID 145014278) is ethane;1-fluoro-4-methoxy-2-[4-[(E)-prop-1-enyl]phenyl]benzene;methyl 3-[3-(acetyloxymethyl)-4-hydroxyphenyl]-3-cyclopropylpropanoate.
What is the SMILES notation for ethane;1-fluoro-4-methoxy-2-[4-[(E)-prop-1-enyl]phenyl]benzene;methyl 3-[3-(acetyloxymethyl)-4-hydroxyphenyl]-3-cyclopropylpropanoate?
The canonical SMILES for ethane;1-fluoro-4-methoxy-2-[4-[(E)-prop-1-enyl]phenyl]benzene;methyl 3-[3-(acetyloxymethyl)-4-hydroxyphenyl]-3-cyclopropylpropanoate is C/C=C/c1ccc(-c2cc(OC)ccc2F)cc1.CC.COC(=O)CC(c1ccc(O)c(COC(C)=O)c1)C1CC1.
What is the InChIKey of ethane;1-fluoro-4-methoxy-2-[4-[(E)-prop-1-enyl]phenyl]benzene;methyl 3-[3-(acetyloxymethyl)-4-hydroxyphenyl]-3-cyclopropylpropanoate?
The InChIKey is SCMBWERUOQQWMJ-CZEFNJPISA-N. The full InChI is InChI=1S/C16H15FO.C16H20O5.C2H6/c1-3-4-12-5-7-13(8-6-12)15-11-14(18-2)9-10-16(15)17;1-10(17)21-9-13-7-12(5-6-15(13)18)14(11-3-4-11)8-16(19)20-2;1-2/h3-11H,1-2H3;5-7,11,14,18H,3-4,8-9H2,1-2H3;1-2H3/b4-3+;;.
What are the key properties of ethane;1-fluoro-4-methoxy-2-[4-[(E)-prop-1-enyl]phenyl]benzene;methyl 3-[3-(acetyloxymethyl)-4-hydroxyphenyl]-3-cyclopropylpropanoate?
ethane;1-fluoro-4-methoxy-2-[4-[(E)-prop-1-enyl]phenyl]benzene;methyl 3-[3-(acetyloxymethyl)-4-hydroxyphenyl]-3-cyclopropylpropanoate has a molecular weight of 564.69 g/mol, XLogP of 8.07, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-fluoro-4-methoxy-2-[4-[(E)-prop-1-enyl]phenyl]benzene;methyl 3-[3-(acetyloxymethyl)-4-hydroxyphenyl]-3-cyclopropylpropanoate is sourced from PubChem (CID 145014278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).