2,10-bis[6-[4-(3-oxo-3-phenylprop-1-enyl)phenoxy]hexoxy]-6,15-dioxatetracyclo[9.7.0.04,17.08,13]octadeca-1(18),2,4(17),8(13),9,11-hexaene-5,7,14,16-tetrone

C58H50O12 — CID 90887541

IUPAC2,10-bis[6-[4-(3-oxo-3-phenylprop-1-enyl)phenoxy]hexoxy]-6,15-dioxatetracyclo[9.7.0.04,17.08,13]octadeca-1(18),2,4(17),8(13),9,11-hexaene-5,7,14,16-tetrone
SMILESO=C(C=Cc1ccc(OCCCCCCOc2cc3c4cc2-c2cc(c(cc2OCCCCCCOc2ccc(C=CC(=O)c5ccccc5)cc2)C(=O)OC3=O)C(=O)OC4=O)cc1)c1ccccc1
InChIInChI=1S/C58H50O12/c59-51(41-15-7-5-8-16-41)29-23-39-19-25-43(26-20-39)65-31-11-1-3-13-33-67-53-37-49-47-35-45(53)46-36-48(56(62)69-55(47)61)50(58(64)70-57(49)63)38-54(46)68-34-14-4-2-12-32-66-44-27-21-40(22-28-44)24-30-52(60)42-17-9-6-10-18-42/h5-10,15-30,35-38H,1-4,11-14,31-34H2
InChIKeyXSQXBOVYOPSWJR-UHFFFAOYSA-N
MW939.03 g/mol
LogP11.80
Rot. Bonds24

About 2,10-bis[6-[4-(3-oxo-3-phenylprop-1-enyl)phenoxy]hexoxy]-6,15-dioxatetracyclo[9.7.0.04,17.08,13]octadeca-1(18),2,4(17),8(13),9,11-hexaene-5,7,14,16-tetrone

2,10-bis[6-[4-(3-oxo-3-phenylprop-1-enyl)phenoxy]hexoxy]-6,15-dioxatetracyclo[9.7.0.04,17.08,13]octadeca-1(18),2,4(17),8(13),9,11-hexaene-5,7,14,16-tetrone (PubChem CID 90887541) has the molecular formula C58H50O12 and a molecular weight of 939.03 g/mol. Its IUPAC name is 2,10-bis[6-[4-(3-oxo-3-phenylprop-1-enyl)phenoxy]hexoxy]-6,15-dioxatetracyclo[9.7.0.04,17.08,13]octadeca-1(18),2,4(17),8(13),9,11-hexaene-5,7,14,16-tetrone.

Molecular Properties

Compound Name2,10-bis[6-[4-(3-oxo-3-phenylprop-1-enyl)phenoxy]hexoxy]-6,15-dioxatetracyclo[9.7.0.04,17.08,13]octadeca-1(18),2,4(17),8(13),9,11-hexaene-5,7,14,16-tetrone
PubChem CID90887541
Molecular FormulaC58H50O12
Molecular Weight939.03 g/mol
Exact Mass938.33
IUPAC Name2,10-bis[6-[4-(3-oxo-3-phenylprop-1-enyl)phenoxy]hexoxy]-6,15-dioxatetracyclo[9.7.0.04,17.08,13]octadeca-1(18),2,4(17),8(13),9,11-hexaene-5,7,14,16-tetrone
SMILESO=C(C=Cc1ccc(OCCCCCCOc2cc3c4cc2-c2cc(c(cc2OCCCCCCOc2ccc(C=CC(=O)c5ccccc5)cc2)C(=O)OC3=O)C(=O)OC4=O)cc1)c1ccccc1
InChIInChI=1S/C58H50O12/c59-51(41-15-7-5-8-16-41)29-23-39-19-25-43(26-20-39)65-31-11-1-3-13-33-67-53-37-49-47-35-45(53)46-36-48(56(62)69-55(47)61)50(58(64)70-57(49)63)38-54(46)68-34-14-4-2-12-32-66-44-27-21-40(22-28-44)24-30-52(60)42-17-9-6-10-18-42/h5-10,15-30,35-38H,1-4,11-14,31-34H2
InChIKeyXSQXBOVYOPSWJR-UHFFFAOYSA-N
XLogP11.80
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500939.03
LogP ≤ 511.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2,10-bis[6-[4-(3-oxo-3-phenylprop-1-enyl)phenoxy]hexoxy]-6,15-dioxatetracyclo[9.7.0.04,17.08,13]octadeca-1(18),2,4(17),8(13),9,11-hexaene-5,7,14,16-tetrone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-3-[4-[3-[4-[(Z)-3-oxo-3-phenylprop-1-enyl]phenoxy]propoxy]phenyl]-1-phenylprop-2-en-1-one
CID 92531173
3-[4-[6-(2,4-diaminophenoxy)hexoxy]phenyl]-1-phenylprop-2-en-1-one
CID 67045783
3-[4-(2-hydroxyethoxy)phenyl]-1-phenylprop-2-en-1-one
CID 50742117
(E)-3-[4-[2-(4-ethenylphenoxy)ethoxy]phenyl]-1-phenylprop-2-en-1-one
CID 22026760
(E)-3-[4-[8-(4-ethenylphenyl)octoxy]phenyl]-1-phenylprop-2-en-1-one
CID 22026801
(E)-3-[4-[10-(4-methylpiperidin-1-yl)decoxy]phenyl]-1-phenylprop-2-en-1-one
CID 24874230
(E)-1-(4-hexadecoxyphenyl)-3-(4-tetradecoxyphenyl)prop-2-en-1-one
CID 132575724
1-(3-butoxyphenyl)-3-(4-octadecoxyphenyl)prop-2-en-1-one
CID 139681221
4-[3-(4-hexoxyphenyl)-3-oxoprop-1-enyl]benzoic acid
CID 71347268
2-[3-[3-[4-(3-phenylpropoxy)phenyl]prop-2-enoyl]phenyl]acetic acid
CID 139602199
(E)-3-[4-(3-morpholin-4-ylpropoxy)phenyl]-1-phenylprop-2-en-1-one
CID 101157228
(E)-3-(4-ethoxyphenyl)-1-[3-[4-[3-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]phenoxy]butoxy]phenyl]prop-2-en-1-one
CID 167993814

Frequently Asked Questions

What is the IUPAC name of 2,10-bis[6-[4-(3-oxo-3-phenylprop-1-enyl)phenoxy]hexoxy]-6,15-dioxatetracyclo[9.7.0.04,17.08,13]octadeca-1(18),2,4(17),8(13),9,11-hexaene-5,7,14,16-tetrone?
The IUPAC name of 2,10-bis[6-[4-(3-oxo-3-phenylprop-1-enyl)phenoxy]hexoxy]-6,15-dioxatetracyclo[9.7.0.04,17.08,13]octadeca-1(18),2,4(17),8(13),9,11-hexaene-5,7,14,16-tetrone (CID 90887541) is 2,10-bis[6-[4-(3-oxo-3-phenylprop-1-enyl)phenoxy]hexoxy]-6,15-dioxatetracyclo[9.7.0.04,17.08,13]octadeca-1(18),2,4(17),8(13),9,11-hexaene-5,7,14,16-tetrone.
What is the SMILES notation for 2,10-bis[6-[4-(3-oxo-3-phenylprop-1-enyl)phenoxy]hexoxy]-6,15-dioxatetracyclo[9.7.0.04,17.08,13]octadeca-1(18),2,4(17),8(13),9,11-hexaene-5,7,14,16-tetrone?
The canonical SMILES for 2,10-bis[6-[4-(3-oxo-3-phenylprop-1-enyl)phenoxy]hexoxy]-6,15-dioxatetracyclo[9.7.0.04,17.08,13]octadeca-1(18),2,4(17),8(13),9,11-hexaene-5,7,14,16-tetrone is O=C(C=Cc1ccc(OCCCCCCOc2cc3c4cc2-c2cc(c(cc2OCCCCCCOc2ccc(C=CC(=O)c5ccccc5)cc2)C(=O)OC3=O)C(=O)OC4=O)cc1)c1ccccc1.
What is the InChIKey of 2,10-bis[6-[4-(3-oxo-3-phenylprop-1-enyl)phenoxy]hexoxy]-6,15-dioxatetracyclo[9.7.0.04,17.08,13]octadeca-1(18),2,4(17),8(13),9,11-hexaene-5,7,14,16-tetrone?
The InChIKey is XSQXBOVYOPSWJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H50O12/c59-51(41-15-7-5-8-16-41)29-23-39-19-25-43(26-20-39)65-31-11-1-3-13-33-67-53-37-49-47-35-45(53)46-36-48(56(62)69-55(47)61)50(58(64)70-57(49)63)38-54(46)68-34-14-4-2-12-32-66-44-27-21-40(22-28-44)24-30-52(60)42-17-9-6-10-18-42/h5-10,15-30,35-38H,1-4,11-14,31-34H2.
What are the key properties of 2,10-bis[6-[4-(3-oxo-3-phenylprop-1-enyl)phenoxy]hexoxy]-6,15-dioxatetracyclo[9.7.0.04,17.08,13]octadeca-1(18),2,4(17),8(13),9,11-hexaene-5,7,14,16-tetrone?
2,10-bis[6-[4-(3-oxo-3-phenylprop-1-enyl)phenoxy]hexoxy]-6,15-dioxatetracyclo[9.7.0.04,17.08,13]octadeca-1(18),2,4(17),8(13),9,11-hexaene-5,7,14,16-tetrone has a molecular weight of 939.03 g/mol, XLogP of 11.80, 24 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,10-bis[6-[4-(3-oxo-3-phenylprop-1-enyl)phenoxy]hexoxy]-6,15-dioxatetracyclo[9.7.0.04,17.08,13]octadeca-1(18),2,4(17),8(13),9,11-hexaene-5,7,14,16-tetrone is sourced from PubChem (CID 90887541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).