3-[2,3-bis(phenylmethoxy)phenyl]-1-[2-[(4-methoxyphenyl)methylsulfanyl]-3,6-bis(phenylmethoxy)phenyl]prop-2-en-1-one

C51H44O6S — CID 85286845

IUPAC3-[2,3-bis(phenylmethoxy)phenyl]-1-[2-[(4-methoxyphenyl)methylsulfanyl]-3,6-bis(phenylmethoxy)phenyl]prop-2-en-1-one
SMILESCOc1ccc(CSc2c(OCc3ccccc3)ccc(OCc3ccccc3)c2C(=O)C=Cc2cccc(OCc3ccccc3)c2OCc2ccccc2)cc1
InChIInChI=1S/C51H44O6S/c1-53-44-28-25-42(26-29-44)37-58-51-48(56-35-40-19-10-4-11-20-40)32-31-46(54-33-38-15-6-2-7-16-38)49(51)45(52)30-27-43-23-14-24-47(55-34-39-17-8-3-9-18-39)50(43)57-36-41-21-12-5-13-22-41/h2-32H,33-37H2,1H3
InChIKeyAANVAFDUVNRIOH-UHFFFAOYSA-N
MW784.97 g/mol
LogP12.20
Rot. Bonds19

About 3-[2,3-bis(phenylmethoxy)phenyl]-1-[2-[(4-methoxyphenyl)methylsulfanyl]-3,6-bis(phenylmethoxy)phenyl]prop-2-en-1-one

3-[2,3-bis(phenylmethoxy)phenyl]-1-[2-[(4-methoxyphenyl)methylsulfanyl]-3,6-bis(phenylmethoxy)phenyl]prop-2-en-1-one (PubChem CID 85286845) has the molecular formula C51H44O6S and a molecular weight of 784.97 g/mol. Its IUPAC name is 3-[2,3-bis(phenylmethoxy)phenyl]-1-[2-[(4-methoxyphenyl)methylsulfanyl]-3,6-bis(phenylmethoxy)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name3-[2,3-bis(phenylmethoxy)phenyl]-1-[2-[(4-methoxyphenyl)methylsulfanyl]-3,6-bis(phenylmethoxy)phenyl]prop-2-en-1-one
PubChem CID85286845
Molecular FormulaC51H44O6S
Molecular Weight784.97 g/mol
Exact Mass784.29
IUPAC Name3-[2,3-bis(phenylmethoxy)phenyl]-1-[2-[(4-methoxyphenyl)methylsulfanyl]-3,6-bis(phenylmethoxy)phenyl]prop-2-en-1-one
SMILESCOc1ccc(CSc2c(OCc3ccccc3)ccc(OCc3ccccc3)c2C(=O)C=Cc2cccc(OCc3ccccc3)c2OCc2ccccc2)cc1
InChIInChI=1S/C51H44O6S/c1-53-44-28-25-42(26-29-44)37-58-51-48(56-35-40-19-10-4-11-20-40)32-31-46(54-33-38-15-6-2-7-16-38)49(51)45(52)30-27-43-23-14-24-47(55-34-39-17-8-3-9-18-39)50(43)57-36-41-21-12-5-13-22-41/h2-32H,33-37H2,1H3
InChIKeyAANVAFDUVNRIOH-UHFFFAOYSA-N
XLogP12.20
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.97
LogP ≤ 512.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(2-hydroxyphenyl)-3-(3-methoxy-2-phenylmethoxyphenyl)prop-2-en-1-one
CID 15887381
(E)-3-[2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-1-(4-methoxyphenyl)prop-2-en-1-one
CID 19558757
1-[2-methoxy-6-[(4-methoxyphenyl)methoxy]phenyl]-3-methylsulfanylprop-2-en-1-one
CID 141265886
(E)-1-(2-hydroxy-4-methoxyphenyl)-3-(2-phenylmethoxyphenyl)prop-2-en-1-one
CID 15887380
(E)-1-[2,6-bis(phenylmethoxy)phenyl]-3-(4-phenylmethoxyphenyl)prop-2-en-1-one
CID 10578039
(E)-N-cyclohexyl-3-(3-methoxy-2-phenylmethoxyphenyl)prop-2-enamide
CID 51057820
(E)-3-(5-bromo-2-methoxyphenyl)-1-(2-hydroxy-6-phenylmethoxyphenyl)prop-2-en-1-one
CID 71735015
(E)-N-benzyl-3-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]prop-2-enamide
CID 51058036
(E)-N-(2-methoxy-5-methylphenyl)-3-(3-methoxy-2-phenylmethoxyphenyl)prop-2-enamide
CID 51057815
(E)-N-(2-chlorophenyl)-3-(3-methoxy-2-phenylmethoxyphenyl)prop-2-enamide
CID 51057801
(Z)-3-phenyl-1-(2-phenylmethoxynaphthalen-1-yl)prop-2-en-1-one
CID 92908965
(E)-1-(2-hydroxyphenyl)-3-(4-methoxy-2-phenylmethoxyphenyl)prop-2-en-1-one
CID 15887379

Frequently Asked Questions

What is the IUPAC name of 3-[2,3-bis(phenylmethoxy)phenyl]-1-[2-[(4-methoxyphenyl)methylsulfanyl]-3,6-bis(phenylmethoxy)phenyl]prop-2-en-1-one?
The IUPAC name of 3-[2,3-bis(phenylmethoxy)phenyl]-1-[2-[(4-methoxyphenyl)methylsulfanyl]-3,6-bis(phenylmethoxy)phenyl]prop-2-en-1-one (CID 85286845) is 3-[2,3-bis(phenylmethoxy)phenyl]-1-[2-[(4-methoxyphenyl)methylsulfanyl]-3,6-bis(phenylmethoxy)phenyl]prop-2-en-1-one.
What is the SMILES notation for 3-[2,3-bis(phenylmethoxy)phenyl]-1-[2-[(4-methoxyphenyl)methylsulfanyl]-3,6-bis(phenylmethoxy)phenyl]prop-2-en-1-one?
The canonical SMILES for 3-[2,3-bis(phenylmethoxy)phenyl]-1-[2-[(4-methoxyphenyl)methylsulfanyl]-3,6-bis(phenylmethoxy)phenyl]prop-2-en-1-one is COc1ccc(CSc2c(OCc3ccccc3)ccc(OCc3ccccc3)c2C(=O)C=Cc2cccc(OCc3ccccc3)c2OCc2ccccc2)cc1.
What is the InChIKey of 3-[2,3-bis(phenylmethoxy)phenyl]-1-[2-[(4-methoxyphenyl)methylsulfanyl]-3,6-bis(phenylmethoxy)phenyl]prop-2-en-1-one?
The InChIKey is AANVAFDUVNRIOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H44O6S/c1-53-44-28-25-42(26-29-44)37-58-51-48(56-35-40-19-10-4-11-20-40)32-31-46(54-33-38-15-6-2-7-16-38)49(51)45(52)30-27-43-23-14-24-47(55-34-39-17-8-3-9-18-39)50(43)57-36-41-21-12-5-13-22-41/h2-32H,33-37H2,1H3.
What are the key properties of 3-[2,3-bis(phenylmethoxy)phenyl]-1-[2-[(4-methoxyphenyl)methylsulfanyl]-3,6-bis(phenylmethoxy)phenyl]prop-2-en-1-one?
3-[2,3-bis(phenylmethoxy)phenyl]-1-[2-[(4-methoxyphenyl)methylsulfanyl]-3,6-bis(phenylmethoxy)phenyl]prop-2-en-1-one has a molecular weight of 784.97 g/mol, XLogP of 12.20, 19 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,3-bis(phenylmethoxy)phenyl]-1-[2-[(4-methoxyphenyl)methylsulfanyl]-3,6-bis(phenylmethoxy)phenyl]prop-2-en-1-one is sourced from PubChem (CID 85286845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).