1-[4-[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methoxy]-2-hydroxyphenyl]-3-[4-[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methoxy]phenyl]prop-2-en-1-one

C113H96O16 — CID 168806042

IUPAC1-[4-[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methoxy]-2-hydroxyphenyl]-3-[4-[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methoxy]phenyl]prop-2-en-1-one
SMILESO=C(C=Cc1ccc(OCc2cc(OCc3cc(OCc4ccccc4)cc(OCc4ccccc4)c3)cc(OCc3cc(OCc4ccccc4)cc(OCc4ccccc4)c3)c2)cc1)c1ccc(OCc2cc(OCc3cc(OCc4ccccc4)cc(OCc4ccccc4)c3)cc(OCc3cc(OCc4ccccc4)cc(OCc4ccccc4)c3)c2)cc1O
InChIInChI=1S/C113H96O16/c114-112(111-47-46-98(67-113(111)115)117-77-92-51-109(128-80-95-57-103(122-72-87-33-17-5-18-34-87)63-104(58-95)123-73-88-35-19-6-20-36-88)66-110(52-92)129-81-96-59-105(124-74-89-37-21-7-22-38-89)64-106(60-96)125-75-90-39-23-8-24-40-90)48-43-82-41-44-97(45-42-82)116-76-91-49-107(126-78-93-53-99(118-68-83-25-9-1-10-26-83)61-100(54-93)119-69-84-27-11-2-12-28-84)65-108(50-91)127-79-94-55-101(120-70-85-29-13-3-14-30-85)62-102(56-94)121-71-86-31-15-4-16-32-86/h1-67,115H,68-81H2
InChIKeyQDLWJZJURIEMON-UHFFFAOYSA-N
MW1709.99 g/mol
LogP25.39
Rot. Bonds45

About 1-[4-[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methoxy]-2-hydroxyphenyl]-3-[4-[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methoxy]phenyl]prop-2-en-1-one

1-[4-[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methoxy]-2-hydroxyphenyl]-3-[4-[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methoxy]phenyl]prop-2-en-1-one (PubChem CID 168806042) has the molecular formula C113H96O16 and a molecular weight of 1709.99 g/mol. Its IUPAC name is 1-[4-[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methoxy]-2-hydroxyphenyl]-3-[4-[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methoxy]phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methoxy]-2-hydroxyphenyl]-3-[4-[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methoxy]phenyl]prop-2-en-1-one
PubChem CID168806042
Molecular FormulaC113H96O16
Molecular Weight1709.99 g/mol
Exact Mass1708.67
IUPAC Name1-[4-[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methoxy]-2-hydroxyphenyl]-3-[4-[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methoxy]phenyl]prop-2-en-1-one
SMILESO=C(C=Cc1ccc(OCc2cc(OCc3cc(OCc4ccccc4)cc(OCc4ccccc4)c3)cc(OCc3cc(OCc4ccccc4)cc(OCc4ccccc4)c3)c2)cc1)c1ccc(OCc2cc(OCc3cc(OCc4ccccc4)cc(OCc4ccccc4)c3)cc(OCc3cc(OCc4ccccc4)cc(OCc4ccccc4)c3)c2)cc1O
InChIInChI=1S/C113H96O16/c114-112(111-47-46-98(67-113(111)115)117-77-92-51-109(128-80-95-57-103(122-72-87-33-17-5-18-34-87)63-104(58-95)123-73-88-35-19-6-20-36-88)66-110(52-92)129-81-96-59-105(124-74-89-37-21-7-22-38-89)64-106(60-96)125-75-90-39-23-8-24-40-90)48-43-82-41-44-97(45-42-82)116-76-91-49-107(126-78-93-53-99(118-68-83-25-9-1-10-26-83)61-100(54-93)119-69-84-27-11-2-12-28-84)65-108(50-91)127-79-94-55-101(120-70-85-29-13-3-14-30-85)62-102(56-94)121-71-86-31-15-4-16-32-86/h1-67,115H,68-81H2
InChIKeyQDLWJZJURIEMON-UHFFFAOYSA-N
XLogP25.39
TPSA166.52 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds45
Heavy Atoms129
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001709.99
LogP ≤ 525.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 1-[4-[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methoxy]-2-hydroxyphenyl]-3-[4-[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methoxy]phenyl]prop-2-en-1-one 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

(E)-1-(2,4-dihydroxyphenyl)-3-(4-phenylmethoxyphenyl)prop-2-en-1-one
CID 19540627
(E)-1-(2,4-dimethylphenyl)-3-(4-phenylmethoxyphenyl)prop-2-en-1-one
CID 7973152
3-(dimethylamino)-1-(2-hydroxy-4-phenylmethoxyphenyl)prop-2-en-1-one
CID 75210946
(1E,4E)-1,5-bis(4-phenylmethoxyphenyl)penta-1,4-dien-3-one
CID 6475153
ethane;(E)-1-[2-hydroxy-4-(methoxymethoxy)phenyl]-3-phenylprop-2-en-1-one
CID 163381454
(E)-1-(2-hydroxy-4-prop-2-ynoxyphenyl)-3-phenylprop-2-en-1-one
CID 118737996
3-(4-chlorophenyl)-1-[2-hydroxy-4,6-bis(phenylmethoxy)phenyl]prop-2-en-1-one
CID 163323163
3-(4-phenylmethoxyphenyl)prop-2-enoyl chloride
CID 86156285
3-(4-phenylmethoxyphenyl)prop-2-enoyl 3-(4-phenylmethoxyphenyl)prop-2-enoate
CID 139936599
(E)-1-[2,6-bis(phenylmethoxy)phenyl]-3-(4-phenylmethoxyphenyl)prop-2-en-1-one
CID 10578039
(E)-1-[4-[4-(4-benzylpiperidin-1-yl)butoxy]-2-hydroxyphenyl]-3-[4-[4-(4-benzylpiperidin-1-yl)butoxy]phenyl]prop-2-en-1-one
CID 155536307
1,3-bis(phenylmethoxy)-5-[2-(4-phenylmethoxyphenyl)ethenyl]benzene
CID 53395274

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methoxy]-2-hydroxyphenyl]-3-[4-[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methoxy]phenyl]prop-2-en-1-one?
The IUPAC name of 1-[4-[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methoxy]-2-hydroxyphenyl]-3-[4-[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methoxy]phenyl]prop-2-en-1-one (CID 168806042) is 1-[4-[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methoxy]-2-hydroxyphenyl]-3-[4-[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methoxy]phenyl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methoxy]-2-hydroxyphenyl]-3-[4-[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methoxy]phenyl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methoxy]-2-hydroxyphenyl]-3-[4-[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methoxy]phenyl]prop-2-en-1-one is O=C(C=Cc1ccc(OCc2cc(OCc3cc(OCc4ccccc4)cc(OCc4ccccc4)c3)cc(OCc3cc(OCc4ccccc4)cc(OCc4ccccc4)c3)c2)cc1)c1ccc(OCc2cc(OCc3cc(OCc4ccccc4)cc(OCc4ccccc4)c3)cc(OCc3cc(OCc4ccccc4)cc(OCc4ccccc4)c3)c2)cc1O.
What is the InChIKey of 1-[4-[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methoxy]-2-hydroxyphenyl]-3-[4-[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methoxy]phenyl]prop-2-en-1-one?
The InChIKey is QDLWJZJURIEMON-UHFFFAOYSA-N. The full InChI is InChI=1S/C113H96O16/c114-112(111-47-46-98(67-113(111)115)117-77-92-51-109(128-80-95-57-103(122-72-87-33-17-5-18-34-87)63-104(58-95)123-73-88-35-19-6-20-36-88)66-110(52-92)129-81-96-59-105(124-74-89-37-21-7-22-38-89)64-106(60-96)125-75-90-39-23-8-24-40-90)48-43-82-41-44-97(45-42-82)116-76-91-49-107(126-78-93-53-99(118-68-83-25-9-1-10-26-83)61-100(54-93)119-69-84-27-11-2-12-28-84)65-108(50-91)127-79-94-55-101(120-70-85-29-13-3-14-30-85)62-102(56-94)121-71-86-31-15-4-16-32-86/h1-67,115H,68-81H2.
What are the key properties of 1-[4-[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methoxy]-2-hydroxyphenyl]-3-[4-[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methoxy]phenyl]prop-2-en-1-one?
1-[4-[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methoxy]-2-hydroxyphenyl]-3-[4-[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methoxy]phenyl]prop-2-en-1-one has a molecular weight of 1709.99 g/mol, XLogP of 25.39, 45 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methoxy]-2-hydroxyphenyl]-3-[4-[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methoxy]phenyl]prop-2-en-1-one is sourced from PubChem (CID 168806042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).