1-[2,4-bis(ethoxymethoxy)-6-hydroxyphenyl]-3-[3,4-bis(ethoxymethoxy)phenyl]prop-2-en-1-one

C27H36O10 — CID 53407496

IUPAC1-[2,4-bis(ethoxymethoxy)-6-hydroxyphenyl]-3-[3,4-bis(ethoxymethoxy)phenyl]prop-2-en-1-one
SMILESCCOCOc1cc(O)c(C(=O)C=Cc2ccc(OCOCC)c(OCOCC)c2)c(OCOCC)c1
InChIInChI=1S/C27H36O10/c1-5-30-16-34-21-14-23(29)27(26(15-21)37-19-33-8-4)22(28)11-9-20-10-12-24(35-17-31-6-2)25(13-20)36-18-32-7-3/h9-15,29H,5-8,16-19H2,1-4H3
InChIKeyLEAKBASVFDDUNJ-UHFFFAOYSA-N
MW520.58 g/mol
LogP4.78
Rot. Bonds19

About 1-[2,4-bis(ethoxymethoxy)-6-hydroxyphenyl]-3-[3,4-bis(ethoxymethoxy)phenyl]prop-2-en-1-one

1-[2,4-bis(ethoxymethoxy)-6-hydroxyphenyl]-3-[3,4-bis(ethoxymethoxy)phenyl]prop-2-en-1-one (PubChem CID 53407496) has the molecular formula C27H36O10 and a molecular weight of 520.58 g/mol. Its IUPAC name is 1-[2,4-bis(ethoxymethoxy)-6-hydroxyphenyl]-3-[3,4-bis(ethoxymethoxy)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[2,4-bis(ethoxymethoxy)-6-hydroxyphenyl]-3-[3,4-bis(ethoxymethoxy)phenyl]prop-2-en-1-one
PubChem CID53407496
Molecular FormulaC27H36O10
Molecular Weight520.58 g/mol
Exact Mass520.23
IUPAC Name1-[2,4-bis(ethoxymethoxy)-6-hydroxyphenyl]-3-[3,4-bis(ethoxymethoxy)phenyl]prop-2-en-1-one
SMILESCCOCOc1cc(O)c(C(=O)C=Cc2ccc(OCOCC)c(OCOCC)c2)c(OCOCC)c1
InChIInChI=1S/C27H36O10/c1-5-30-16-34-21-14-23(29)27(26(15-21)37-19-33-8-4)22(28)11-9-20-10-12-24(35-17-31-6-2)25(13-20)36-18-32-7-3/h9-15,29H,5-8,16-19H2,1-4H3
InChIKeyLEAKBASVFDDUNJ-UHFFFAOYSA-N
XLogP4.78
TPSA111.14 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.58
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(2,4-dibutoxy-6-hydroxyphenyl)-3-(3,4-dibutoxyphenyl)prop-2-en-1-one
CID 89104241
(E)-3-(4-butoxyphenyl)-1-(2,4-dibutoxy-6-hydroxyphenyl)prop-2-en-1-one
CID 89141541
1-[2-hydroxy-4,6-bis(methoxymethoxy)phenyl]-3-(4-prop-2-enoxyphenyl)prop-2-en-1-one
CID 68935399
3-[3-ethoxy-4-(ethoxymethoxy)phenyl]prop-2-enoic acid
CID 77066570
1-[2-hydroxy-6-(methoxymethoxy)phenyl]-3-[4-methoxy-3-(methoxymethoxy)phenyl]prop-2-en-1-one
CID 123861395
(E)-1-[2-methoxy-4,6-bis(methoxymethoxy)phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 58379473
(E)-1-[4-[4-(diethylamino)butoxy]-2,6-dihydroxyphenyl]-3-[4-[4-(diethylamino)butoxy]phenyl]prop-2-en-1-one
CID 162665033
3-(4-chlorophenyl)-1-[2-hydroxy-4,6-bis(phenylmethoxy)phenyl]prop-2-en-1-one
CID 163323163
[4-[3-(4-acetyloxy-2-hydroxy-6-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] acetate
CID 74110996
3-(3,4-diethoxyphenyl)prop-2-enamide
CID 75266278
[(2S,3R)-3-[3,4-bis(ethoxymethoxy)phenyl]oxiran-2-yl]-[2,4,6-tris(ethoxymethoxy)phenyl]methanone
CID 95709950
(E)-3-[3,4-bis(phenylmethoxy)phenyl]-1-[2-hydroxy-3,4,6-tris(phenylmethoxy)phenyl](113C)prop-2-en-1-one
CID 101023378

Frequently Asked Questions

What is the IUPAC name of 1-[2,4-bis(ethoxymethoxy)-6-hydroxyphenyl]-3-[3,4-bis(ethoxymethoxy)phenyl]prop-2-en-1-one?
The IUPAC name of 1-[2,4-bis(ethoxymethoxy)-6-hydroxyphenyl]-3-[3,4-bis(ethoxymethoxy)phenyl]prop-2-en-1-one (CID 53407496) is 1-[2,4-bis(ethoxymethoxy)-6-hydroxyphenyl]-3-[3,4-bis(ethoxymethoxy)phenyl]prop-2-en-1-one.
What is the SMILES notation for 1-[2,4-bis(ethoxymethoxy)-6-hydroxyphenyl]-3-[3,4-bis(ethoxymethoxy)phenyl]prop-2-en-1-one?
The canonical SMILES for 1-[2,4-bis(ethoxymethoxy)-6-hydroxyphenyl]-3-[3,4-bis(ethoxymethoxy)phenyl]prop-2-en-1-one is CCOCOc1cc(O)c(C(=O)C=Cc2ccc(OCOCC)c(OCOCC)c2)c(OCOCC)c1.
What is the InChIKey of 1-[2,4-bis(ethoxymethoxy)-6-hydroxyphenyl]-3-[3,4-bis(ethoxymethoxy)phenyl]prop-2-en-1-one?
The InChIKey is LEAKBASVFDDUNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36O10/c1-5-30-16-34-21-14-23(29)27(26(15-21)37-19-33-8-4)22(28)11-9-20-10-12-24(35-17-31-6-2)25(13-20)36-18-32-7-3/h9-15,29H,5-8,16-19H2,1-4H3.
What are the key properties of 1-[2,4-bis(ethoxymethoxy)-6-hydroxyphenyl]-3-[3,4-bis(ethoxymethoxy)phenyl]prop-2-en-1-one?
1-[2,4-bis(ethoxymethoxy)-6-hydroxyphenyl]-3-[3,4-bis(ethoxymethoxy)phenyl]prop-2-en-1-one has a molecular weight of 520.58 g/mol, XLogP of 4.78, 19 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,4-bis(ethoxymethoxy)-6-hydroxyphenyl]-3-[3,4-bis(ethoxymethoxy)phenyl]prop-2-en-1-one is sourced from PubChem (CID 53407496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).