1-but-2-en-2-yl-4-[7-(3-ethoxyphenyl)-2,7-dimethyl-5,10-bis(3-phenoxyphenyl)decan-2-yl]benzene

C54H60O3 — CID 70431585

IUPAC1-but-2-en-2-yl-4-[7-(3-ethoxyphenyl)-2,7-dimethyl-5,10-bis(3-phenoxyphenyl)decan-2-yl]benzene
SMILESCC=C(C)c1ccc(C(C)(C)CCC(CC(C)(CCCc2cccc(Oc3ccccc3)c2)c2cccc(OCC)c2)c2cccc(Oc3ccccc3)c2)cc1
InChIInChI=1S/C54H60O3/c1-7-41(3)43-30-32-46(33-31-43)53(4,5)36-34-45(44-21-16-29-52(38-44)57-49-25-13-10-14-26-49)40-54(6,47-22-17-27-50(39-47)55-8-2)35-18-20-42-19-15-28-51(37-42)56-48-23-11-9-12-24-48/h7,9-17,19,21-33,37-39,45H,8,18,20,34-36,40H2,1-6H3
InChIKeySVHPVHIVQVLABJ-UHFFFAOYSA-N
MW757.07 g/mol
LogP15.31
Rot. Bonds19

About 1-but-2-en-2-yl-4-[7-(3-ethoxyphenyl)-2,7-dimethyl-5,10-bis(3-phenoxyphenyl)decan-2-yl]benzene

1-but-2-en-2-yl-4-[7-(3-ethoxyphenyl)-2,7-dimethyl-5,10-bis(3-phenoxyphenyl)decan-2-yl]benzene (PubChem CID 70431585) has the molecular formula C54H60O3 and a molecular weight of 757.07 g/mol. Its IUPAC name is 1-but-2-en-2-yl-4-[7-(3-ethoxyphenyl)-2,7-dimethyl-5,10-bis(3-phenoxyphenyl)decan-2-yl]benzene.

Molecular Properties

Compound Name1-but-2-en-2-yl-4-[7-(3-ethoxyphenyl)-2,7-dimethyl-5,10-bis(3-phenoxyphenyl)decan-2-yl]benzene
PubChem CID70431585
Molecular FormulaC54H60O3
Molecular Weight757.07 g/mol
Exact Mass756.45
IUPAC Name1-but-2-en-2-yl-4-[7-(3-ethoxyphenyl)-2,7-dimethyl-5,10-bis(3-phenoxyphenyl)decan-2-yl]benzene
SMILESCC=C(C)c1ccc(C(C)(C)CCC(CC(C)(CCCc2cccc(Oc3ccccc3)c2)c2cccc(OCC)c2)c2cccc(Oc3ccccc3)c2)cc1
InChIInChI=1S/C54H60O3/c1-7-41(3)43-30-32-46(33-31-43)53(4,5)36-34-45(44-21-16-29-52(38-44)57-49-25-13-10-14-26-49)40-54(6,47-22-17-27-50(39-47)55-8-2)35-18-20-42-19-15-28-51(37-42)56-48-23-11-9-12-24-48/h7,9-17,19,21-33,37-39,45H,8,18,20,34-36,40H2,1-6H3
InChIKeySVHPVHIVQVLABJ-UHFFFAOYSA-N
XLogP15.31
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.07
LogP ≤ 515.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(Z)-but-2-en-2-yl]-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene
CID 20840945
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CID 21269733
1-butan-2-yloxy-4-[2-methyl-5-(3-phenoxyphenyl)pentan-2-yl]benzene
CID 21269835
1-[4-methyl-4-(4-nitrophenyl)pentyl]-3-phenoxybenzene
CID 21269669
3-(3-ethoxyphenyl)-2-(3-phenoxyphenyl)propan-1-amine
CID 112538857
1,2-difluoro-4-[2-methyl-5-(3-phenoxyphenyl)pentan-2-yl]benzene
CID 21269950
1-[chloro(difluoro)methoxy]-4-[2-methyl-5-(3-phenoxyphenyl)pentan-2-yl]benzene
CID 14155768
3-(4-ethoxyphenyl)-3-methyl-1-(3-phenoxyphenyl)butan-2-ol
CID 68720967
2-ethoxy-1,3-difluoro-5-[1,1,1-trifluoro-5-(3-phenoxyphenyl)pentan-2-yl]benzene
CID 21282128
4-[2-methyl-5-(3-phenoxyphenyl)pentan-2-yl]-1,2-bis(trifluoromethoxy)benzene
CID 21269700
1-bromo-2-chloro-4-[2-methyl-5-(3-phenoxyphenyl)pentan-2-yl]benzene
CID 21269797
1-chloro-4-[5-[3-(4-methoxyphenoxy)phenyl]-2-methylpentan-2-yl]benzene
CID 21269875

Frequently Asked Questions

What is the IUPAC name of 1-but-2-en-2-yl-4-[7-(3-ethoxyphenyl)-2,7-dimethyl-5,10-bis(3-phenoxyphenyl)decan-2-yl]benzene?
The IUPAC name of 1-but-2-en-2-yl-4-[7-(3-ethoxyphenyl)-2,7-dimethyl-5,10-bis(3-phenoxyphenyl)decan-2-yl]benzene (CID 70431585) is 1-but-2-en-2-yl-4-[7-(3-ethoxyphenyl)-2,7-dimethyl-5,10-bis(3-phenoxyphenyl)decan-2-yl]benzene.
What is the SMILES notation for 1-but-2-en-2-yl-4-[7-(3-ethoxyphenyl)-2,7-dimethyl-5,10-bis(3-phenoxyphenyl)decan-2-yl]benzene?
The canonical SMILES for 1-but-2-en-2-yl-4-[7-(3-ethoxyphenyl)-2,7-dimethyl-5,10-bis(3-phenoxyphenyl)decan-2-yl]benzene is CC=C(C)c1ccc(C(C)(C)CCC(CC(C)(CCCc2cccc(Oc3ccccc3)c2)c2cccc(OCC)c2)c2cccc(Oc3ccccc3)c2)cc1.
What is the InChIKey of 1-but-2-en-2-yl-4-[7-(3-ethoxyphenyl)-2,7-dimethyl-5,10-bis(3-phenoxyphenyl)decan-2-yl]benzene?
The InChIKey is SVHPVHIVQVLABJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H60O3/c1-7-41(3)43-30-32-46(33-31-43)53(4,5)36-34-45(44-21-16-29-52(38-44)57-49-25-13-10-14-26-49)40-54(6,47-22-17-27-50(39-47)55-8-2)35-18-20-42-19-15-28-51(37-42)56-48-23-11-9-12-24-48/h7,9-17,19,21-33,37-39,45H,8,18,20,34-36,40H2,1-6H3.
What are the key properties of 1-but-2-en-2-yl-4-[7-(3-ethoxyphenyl)-2,7-dimethyl-5,10-bis(3-phenoxyphenyl)decan-2-yl]benzene?
1-but-2-en-2-yl-4-[7-(3-ethoxyphenyl)-2,7-dimethyl-5,10-bis(3-phenoxyphenyl)decan-2-yl]benzene has a molecular weight of 757.07 g/mol, XLogP of 15.31, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-2-en-2-yl-4-[7-(3-ethoxyphenyl)-2,7-dimethyl-5,10-bis(3-phenoxyphenyl)decan-2-yl]benzene is sourced from PubChem (CID 70431585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).