ethyl (2E)-2-(7-phenylmethoxy-2,3-dihydrochromen-4-ylidene)acetate;oxolane;7-phenylmethoxy-2,3-dihydrochromen-4-one

C40H42O8 — CID 162034346

IUPACethyl (2E)-2-(7-phenylmethoxy-2,3-dihydrochromen-4-ylidene)acetate;oxolane;7-phenylmethoxy-2,3-dihydrochromen-4-one
SMILESC1CCOC1.CCOC(=O)/C=C1\CCOc2cc(OCc3ccccc3)ccc21.O=C1CCOc2cc(OCc3ccccc3)ccc21
InChIInChI=1S/C20H20O4.C16H14O3.C4H8O/c1-2-22-20(21)12-16-10-11-23-19-13-17(8-9-18(16)19)24-14-15-6-4-3-5-7-15;17-15-8-9-18-16-10-13(6-7-14(15)16)19-11-12-4-2-1-3-5-12;1-2-4-5-3-1/h3-9,12-13H,2,10-11,14H2,1H3;1-7,10H,8-9,11H2;1-4H2/b16-12+;;
InChIKeyYWLGELZYPMLJNU-LPMXOWGUSA-N
MW650.77 g/mol
LogP8.02
Rot. Bonds8

About ethyl (2E)-2-(7-phenylmethoxy-2,3-dihydrochromen-4-ylidene)acetate;oxolane;7-phenylmethoxy-2,3-dihydrochromen-4-one

ethyl (2E)-2-(7-phenylmethoxy-2,3-dihydrochromen-4-ylidene)acetate;oxolane;7-phenylmethoxy-2,3-dihydrochromen-4-one (PubChem CID 162034346) has the molecular formula C40H42O8 and a molecular weight of 650.77 g/mol. Its IUPAC name is ethyl (2E)-2-(7-phenylmethoxy-2,3-dihydrochromen-4-ylidene)acetate;oxolane;7-phenylmethoxy-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Nameethyl (2E)-2-(7-phenylmethoxy-2,3-dihydrochromen-4-ylidene)acetate;oxolane;7-phenylmethoxy-2,3-dihydrochromen-4-one
PubChem CID162034346
Molecular FormulaC40H42O8
Molecular Weight650.77 g/mol
Exact Mass650.29
IUPAC Nameethyl (2E)-2-(7-phenylmethoxy-2,3-dihydrochromen-4-ylidene)acetate;oxolane;7-phenylmethoxy-2,3-dihydrochromen-4-one
SMILESC1CCOC1.CCOC(=O)/C=C1\CCOc2cc(OCc3ccccc3)ccc21.O=C1CCOc2cc(OCc3ccccc3)ccc21
InChIInChI=1S/C20H20O4.C16H14O3.C4H8O/c1-2-22-20(21)12-16-10-11-23-19-13-17(8-9-18(16)19)24-14-15-6-4-3-5-7-15;17-15-8-9-18-16-10-13(6-7-14(15)16)19-11-12-4-2-1-3-5-12;1-2-4-5-3-1/h3-9,12-13H,2,10-11,14H2,1H3;1-7,10H,8-9,11H2;1-4H2/b16-12+;;
InChIKeyYWLGELZYPMLJNU-LPMXOWGUSA-N
XLogP8.02
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.77
LogP ≤ 58.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

lithium;ethyl (2E)-2-(7-phenylmethoxy-2,3-dihydrochromen-4-ylidene)acetate;2-(7-phenylmethoxy-2H-chromen-4-yl)acetic acid;(2E)-2-(7-phenylmethoxy-2,3-dihydrochromen-4-ylidene)acetic acid;hydroxide
CID 159749553
methyl (2E)-2-(5-phenylmethoxy-2,3-dihydroinden-1-ylidene)acetate
CID 59590801
4-[(4-oxo-2,3-dihydrochromen-7-yl)oxy]butanoic acid
CID 142606333
7-[2-(diethylamino)ethoxy]-2,3-dihydrochromen-4-one
CID 141195372
ethyl (E)-3-[2-[(dimethylamino)methyl]-4-phenylmethoxyphenyl]prop-2-enoate
CID 58566589
(4-oxo-2,3-dihydrochromen-7-yl) acetate
CID 3498336
6-[(4-ethylphenyl)methoxy]-1-benzofuran-3-one
CID 63097467
ethyl 2-(7-phenylmethoxy-2,3-dihydropyrrolo[1,2-a]indol-1-ylidene)acetate
CID 67409346
6-hydroxy-3,4-dihydro-2H-naphthalen-1-one;6-phenylmethoxy-3,4-dihydro-2H-naphthalen-1-one
CID 139435678
(2Z)-2-ethoxy-2-(5-phenylmethoxy-2,3-dihydroinden-1-ylidene)acetic acid
CID 68909509
(2E)-2-(5-phenylmethoxy-2,3-dihydroinden-1-ylidene)acetate
CID 23111685
ethyl 3-[(3-oxo-1-benzofuran-6-yl)oxy]propanoate
CID 43516984

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-(7-phenylmethoxy-2,3-dihydrochromen-4-ylidene)acetate;oxolane;7-phenylmethoxy-2,3-dihydrochromen-4-one?
The IUPAC name of ethyl (2E)-2-(7-phenylmethoxy-2,3-dihydrochromen-4-ylidene)acetate;oxolane;7-phenylmethoxy-2,3-dihydrochromen-4-one (CID 162034346) is ethyl (2E)-2-(7-phenylmethoxy-2,3-dihydrochromen-4-ylidene)acetate;oxolane;7-phenylmethoxy-2,3-dihydrochromen-4-one.
What is the SMILES notation for ethyl (2E)-2-(7-phenylmethoxy-2,3-dihydrochromen-4-ylidene)acetate;oxolane;7-phenylmethoxy-2,3-dihydrochromen-4-one?
The canonical SMILES for ethyl (2E)-2-(7-phenylmethoxy-2,3-dihydrochromen-4-ylidene)acetate;oxolane;7-phenylmethoxy-2,3-dihydrochromen-4-one is C1CCOC1.CCOC(=O)/C=C1\CCOc2cc(OCc3ccccc3)ccc21.O=C1CCOc2cc(OCc3ccccc3)ccc21.
What is the InChIKey of ethyl (2E)-2-(7-phenylmethoxy-2,3-dihydrochromen-4-ylidene)acetate;oxolane;7-phenylmethoxy-2,3-dihydrochromen-4-one?
The InChIKey is YWLGELZYPMLJNU-LPMXOWGUSA-N. The full InChI is InChI=1S/C20H20O4.C16H14O3.C4H8O/c1-2-22-20(21)12-16-10-11-23-19-13-17(8-9-18(16)19)24-14-15-6-4-3-5-7-15;17-15-8-9-18-16-10-13(6-7-14(15)16)19-11-12-4-2-1-3-5-12;1-2-4-5-3-1/h3-9,12-13H,2,10-11,14H2,1H3;1-7,10H,8-9,11H2;1-4H2/b16-12+;;.
What are the key properties of ethyl (2E)-2-(7-phenylmethoxy-2,3-dihydrochromen-4-ylidene)acetate;oxolane;7-phenylmethoxy-2,3-dihydrochromen-4-one?
ethyl (2E)-2-(7-phenylmethoxy-2,3-dihydrochromen-4-ylidene)acetate;oxolane;7-phenylmethoxy-2,3-dihydrochromen-4-one has a molecular weight of 650.77 g/mol, XLogP of 8.02, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-(7-phenylmethoxy-2,3-dihydrochromen-4-ylidene)acetate;oxolane;7-phenylmethoxy-2,3-dihydrochromen-4-one is sourced from PubChem (CID 162034346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).