2-[(4-benzoylphenyl)methoxy]-3-methoxy-7-(1-methylsulfanylethyl)-10H-phenanthren-9-one

C32H28O4S — CID 143579293

IUPAC2-[(4-benzoylphenyl)methoxy]-3-methoxy-7-(1-methylsulfanylethyl)-10H-phenanthren-9-one
SMILESCOc1cc2c(cc1OCc1ccc(C(=O)c3ccccc3)cc1)CC(=O)c1cc(C(C)SC)ccc1-2
InChIInChI=1S/C32H28O4S/c1-20(37-3)24-13-14-26-27-18-30(35-2)31(17-25(27)16-29(33)28(26)15-24)36-19-21-9-11-23(12-10-21)32(34)22-7-5-4-6-8-22/h4-15,17-18,20H,16,19H2,1-3H3
InChIKeyLTOOIJKNJWGWOJ-UHFFFAOYSA-N
MW508.64 g/mol
LogP7.34
Rot. Bonds8

About 2-[(4-benzoylphenyl)methoxy]-3-methoxy-7-(1-methylsulfanylethyl)-10H-phenanthren-9-one

2-[(4-benzoylphenyl)methoxy]-3-methoxy-7-(1-methylsulfanylethyl)-10H-phenanthren-9-one (PubChem CID 143579293) has the molecular formula C32H28O4S and a molecular weight of 508.64 g/mol. Its IUPAC name is 2-[(4-benzoylphenyl)methoxy]-3-methoxy-7-(1-methylsulfanylethyl)-10H-phenanthren-9-one.

Molecular Properties

Compound Name2-[(4-benzoylphenyl)methoxy]-3-methoxy-7-(1-methylsulfanylethyl)-10H-phenanthren-9-one
PubChem CID143579293
Molecular FormulaC32H28O4S
Molecular Weight508.64 g/mol
Exact Mass508.17
IUPAC Name2-[(4-benzoylphenyl)methoxy]-3-methoxy-7-(1-methylsulfanylethyl)-10H-phenanthren-9-one
SMILESCOc1cc2c(cc1OCc1ccc(C(=O)c3ccccc3)cc1)CC(=O)c1cc(C(C)SC)ccc1-2
InChIInChI=1S/C32H28O4S/c1-20(37-3)24-13-14-26-27-18-30(35-2)31(17-25(27)16-29(33)28(26)15-24)36-19-21-9-11-23(12-10-21)32(34)22-7-5-4-6-8-22/h4-15,17-18,20H,16,19H2,1-3H3
InChIKeyLTOOIJKNJWGWOJ-UHFFFAOYSA-N
XLogP7.34
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.64
LogP ≤ 57.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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1-(4-methoxy-3-phenylmethoxyphenyl)-4-methylpentan-1-one
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4-methoxy-3-phenylmethoxybenzamide
CID 22467475
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CID 152917183
4-methoxy-N-methyl-3-phenylmethoxybenzamide
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1-(2-hydroxy-4-methoxy-5-phenylmethoxyphenyl)ethanone
CID 14235165
[acetyloxy-(4-methoxy-3-phenylmethoxyphenyl)methyl] acetate
CID 101183057
(1S)-1-(3-methoxy-4-phenylmethoxyphenyl)ethanol
CID 63364701
2,3-bis(phenylmethoxy)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
CID 165350338

Frequently Asked Questions

What is the IUPAC name of 2-[(4-benzoylphenyl)methoxy]-3-methoxy-7-(1-methylsulfanylethyl)-10H-phenanthren-9-one?
The IUPAC name of 2-[(4-benzoylphenyl)methoxy]-3-methoxy-7-(1-methylsulfanylethyl)-10H-phenanthren-9-one (CID 143579293) is 2-[(4-benzoylphenyl)methoxy]-3-methoxy-7-(1-methylsulfanylethyl)-10H-phenanthren-9-one.
What is the SMILES notation for 2-[(4-benzoylphenyl)methoxy]-3-methoxy-7-(1-methylsulfanylethyl)-10H-phenanthren-9-one?
The canonical SMILES for 2-[(4-benzoylphenyl)methoxy]-3-methoxy-7-(1-methylsulfanylethyl)-10H-phenanthren-9-one is COc1cc2c(cc1OCc1ccc(C(=O)c3ccccc3)cc1)CC(=O)c1cc(C(C)SC)ccc1-2.
What is the InChIKey of 2-[(4-benzoylphenyl)methoxy]-3-methoxy-7-(1-methylsulfanylethyl)-10H-phenanthren-9-one?
The InChIKey is LTOOIJKNJWGWOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28O4S/c1-20(37-3)24-13-14-26-27-18-30(35-2)31(17-25(27)16-29(33)28(26)15-24)36-19-21-9-11-23(12-10-21)32(34)22-7-5-4-6-8-22/h4-15,17-18,20H,16,19H2,1-3H3.
What are the key properties of 2-[(4-benzoylphenyl)methoxy]-3-methoxy-7-(1-methylsulfanylethyl)-10H-phenanthren-9-one?
2-[(4-benzoylphenyl)methoxy]-3-methoxy-7-(1-methylsulfanylethyl)-10H-phenanthren-9-one has a molecular weight of 508.64 g/mol, XLogP of 7.34, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-benzoylphenyl)methoxy]-3-methoxy-7-(1-methylsulfanylethyl)-10H-phenanthren-9-one is sourced from PubChem (CID 143579293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).