ethane;methyl 2-[4-[3-[4-(2-phenylacetyl)phenyl]prop-1-en-2-yl]phenyl]acetate

C28H30O3 — CID 145312814

IUPACethane;methyl 2-[4-[3-[4-(2-phenylacetyl)phenyl]prop-1-en-2-yl]phenyl]acetate
SMILESC=C(Cc1ccc(C(=O)Cc2ccccc2)cc1)c1ccc(CC(=O)OC)cc1.CC
InChIInChI=1S/C26H24O3.C2H6/c1-19(23-12-8-22(9-13-23)18-26(28)29-2)16-21-10-14-24(15-11-21)25(27)17-20-6-4-3-5-7-20;1-2/h3-15H,1,16-18H2,2H3;1-2H3
InChIKeyCWGCMZUPHJVCTK-UHFFFAOYSA-N
MW414.55 g/mol
LogP6.11
Rot. Bonds8

About ethane;methyl 2-[4-[3-[4-(2-phenylacetyl)phenyl]prop-1-en-2-yl]phenyl]acetate

ethane;methyl 2-[4-[3-[4-(2-phenylacetyl)phenyl]prop-1-en-2-yl]phenyl]acetate (PubChem CID 145312814) has the molecular formula C28H30O3 and a molecular weight of 414.55 g/mol. Its IUPAC name is ethane;methyl 2-[4-[3-[4-(2-phenylacetyl)phenyl]prop-1-en-2-yl]phenyl]acetate.

Molecular Properties

Compound Nameethane;methyl 2-[4-[3-[4-(2-phenylacetyl)phenyl]prop-1-en-2-yl]phenyl]acetate
PubChem CID145312814
Molecular FormulaC28H30O3
Molecular Weight414.55 g/mol
Exact Mass414.22
IUPAC Nameethane;methyl 2-[4-[3-[4-(2-phenylacetyl)phenyl]prop-1-en-2-yl]phenyl]acetate
SMILESC=C(Cc1ccc(C(=O)Cc2ccccc2)cc1)c1ccc(CC(=O)OC)cc1.CC
InChIInChI=1S/C26H24O3.C2H6/c1-19(23-12-8-22(9-13-23)18-26(28)29-2)16-21-10-14-24(15-11-21)25(27)17-20-6-4-3-5-7-20;1-2/h3-15H,1,16-18H2,2H3;1-2H3
InChIKeyCWGCMZUPHJVCTK-UHFFFAOYSA-N
XLogP6.11
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.55
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

CID 172801156
CID 172801156
carbon dioxide;methyl 2-phenylacetate
CID 159198536
1-(4-ethylphenyl)-2-phenylethanone
CID 2758882
bis(benzenecarbothioic S-acid);methyl 2-phenylacetate
CID 87890916
methyl 2-phenylacetate;pyridine
CID 22282999
methyl 2-(4-phenylmethoxyphenyl)acetate
CID 2756645
4-methoxy-1-phenylpent-4-en-2-one
CID 143549548
hexakis(methyl 2-phenylacetate);hexakis(N-phenylacetamide)
CID 174503010
2-(4-methoxyphenyl)-1-(4-phenylmethoxyphenyl)ethanone
CID 18923783
methyl 2-[4-[(3-phenylpropylamino)methyl]phenyl]acetate
CID 66774988
1-[4-(2-iodoethyl)phenyl]-2-phenylethanone
CID 20645066
N,N-dimethyl-3-[4-(2-phenylacetyl)phenyl]propanamide
CID 22461794

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 2-[4-[3-[4-(2-phenylacetyl)phenyl]prop-1-en-2-yl]phenyl]acetate?
The IUPAC name of ethane;methyl 2-[4-[3-[4-(2-phenylacetyl)phenyl]prop-1-en-2-yl]phenyl]acetate (CID 145312814) is ethane;methyl 2-[4-[3-[4-(2-phenylacetyl)phenyl]prop-1-en-2-yl]phenyl]acetate.
What is the SMILES notation for ethane;methyl 2-[4-[3-[4-(2-phenylacetyl)phenyl]prop-1-en-2-yl]phenyl]acetate?
The canonical SMILES for ethane;methyl 2-[4-[3-[4-(2-phenylacetyl)phenyl]prop-1-en-2-yl]phenyl]acetate is C=C(Cc1ccc(C(=O)Cc2ccccc2)cc1)c1ccc(CC(=O)OC)cc1.CC.
What is the InChIKey of ethane;methyl 2-[4-[3-[4-(2-phenylacetyl)phenyl]prop-1-en-2-yl]phenyl]acetate?
The InChIKey is CWGCMZUPHJVCTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24O3.C2H6/c1-19(23-12-8-22(9-13-23)18-26(28)29-2)16-21-10-14-24(15-11-21)25(27)17-20-6-4-3-5-7-20;1-2/h3-15H,1,16-18H2,2H3;1-2H3.
What are the key properties of ethane;methyl 2-[4-[3-[4-(2-phenylacetyl)phenyl]prop-1-en-2-yl]phenyl]acetate?
ethane;methyl 2-[4-[3-[4-(2-phenylacetyl)phenyl]prop-1-en-2-yl]phenyl]acetate has a molecular weight of 414.55 g/mol, XLogP of 6.11, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 2-[4-[3-[4-(2-phenylacetyl)phenyl]prop-1-en-2-yl]phenyl]acetate is sourced from PubChem (CID 145312814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).