3-[4-[[5-methyl-7-(3-methylsulfanylpropoxy)-9,10-dihydrophenanthren-3-yl]methoxy]phenyl]propanoic acid

C29H32O4S — CID 144692313

IUPAC3-[4-[[5-methyl-7-(3-methylsulfanylpropoxy)-9,10-dihydrophenanthren-3-yl]methoxy]phenyl]propanoic acid
SMILESCSCCCOc1cc(C)c2c(c1)CCc1ccc(COc3ccc(CCC(=O)O)cc3)cc1-2
InChIInChI=1S/C29H32O4S/c1-20-16-26(32-14-3-15-34-2)18-24-10-9-23-8-4-22(17-27(23)29(20)24)19-33-25-11-5-21(6-12-25)7-13-28(30)31/h4-6,8,11-12,16-18H,3,7,9-10,13-15,19H2,1-2H3,(H,30,31)
InChIKeyQQWGMCLZSORJRK-UHFFFAOYSA-N
MW476.64 g/mol
LogP6.49
Rot. Bonds11

About 3-[4-[[5-methyl-7-(3-methylsulfanylpropoxy)-9,10-dihydrophenanthren-3-yl]methoxy]phenyl]propanoic acid

3-[4-[[5-methyl-7-(3-methylsulfanylpropoxy)-9,10-dihydrophenanthren-3-yl]methoxy]phenyl]propanoic acid (PubChem CID 144692313) has the molecular formula C29H32O4S and a molecular weight of 476.64 g/mol. Its IUPAC name is 3-[4-[[5-methyl-7-(3-methylsulfanylpropoxy)-9,10-dihydrophenanthren-3-yl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[5-methyl-7-(3-methylsulfanylpropoxy)-9,10-dihydrophenanthren-3-yl]methoxy]phenyl]propanoic acid
PubChem CID144692313
Molecular FormulaC29H32O4S
Molecular Weight476.64 g/mol
Exact Mass476.20
IUPAC Name3-[4-[[5-methyl-7-(3-methylsulfanylpropoxy)-9,10-dihydrophenanthren-3-yl]methoxy]phenyl]propanoic acid
SMILESCSCCCOc1cc(C)c2c(c1)CCc1ccc(COc3ccc(CCC(=O)O)cc3)cc1-2
InChIInChI=1S/C29H32O4S/c1-20-16-26(32-14-3-15-34-2)18-24-10-9-23-8-4-22(17-27(23)29(20)24)19-33-25-11-5-21(6-12-25)7-13-28(30)31/h4-6,8,11-12,16-18H,3,7,9-10,13-15,19H2,1-2H3,(H,30,31)
InChIKeyQQWGMCLZSORJRK-UHFFFAOYSA-N
XLogP6.49
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.64
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(3-methylsulfanylpropoxy)phenyl]butan-2-one
CID 115650921
3-[4-[[3-[4-[2-(dimethylamino)ethoxy]-2,6-dimethylphenyl]phenyl]methoxy]phenyl]propanoic acid
CID 58903105
3-[4-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]phenyl]propanoic acid
CID 20986745
2-[(3S)-6-[[3-[2,6-dimethyl-4-(3-methylsulfanylpropoxy)phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 163527218
2-[6-[[9-(3-methylsulfanylpropoxy)-6,7-dihydrobenzo[d][1]benzoxepin-2-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 144692386
trans-(1S,2S)-2-[4-[[10-methyl-8-(3-methylsulfonylpropoxy)-6H-benzo[c]chromen-2-yl]methoxy]phenyl]cyclopropane-1-carboxylic acid
CID 86271778
methyl 3-[(3S)-6-[[11-methyl-9-(3-methylsulfonylpropoxy)-6,7-dihydrobenzo[d][1]benzoxepin-2-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]propanoate
CID 129107143
[13-(2-ethoxyethoxy)-15-methyl-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methanol
CID 118619241
3-[4-[2-(2,3,5-trimethylphenoxy)ethoxy]phenyl]propanoic acid
CID 22687157
3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]propanoic acid
CID 82051730
trans-(1S,2S)-2-[2-fluoro-4-[[11-methyl-9-(3-methylsulfonylpropoxy)-6,7-dihydrobenzo[d][1]benzoxepin-2-yl]methoxy]phenyl]cyclopropane-1-carboxylic acid
CID 86271872
prop-1-yne;3-[4-[[13-(thian-4-ylmethoxy)-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methoxy]phenyl]propanoic acid
CID 144692302

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[5-methyl-7-(3-methylsulfanylpropoxy)-9,10-dihydrophenanthren-3-yl]methoxy]phenyl]propanoic acid?
The IUPAC name of 3-[4-[[5-methyl-7-(3-methylsulfanylpropoxy)-9,10-dihydrophenanthren-3-yl]methoxy]phenyl]propanoic acid (CID 144692313) is 3-[4-[[5-methyl-7-(3-methylsulfanylpropoxy)-9,10-dihydrophenanthren-3-yl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[5-methyl-7-(3-methylsulfanylpropoxy)-9,10-dihydrophenanthren-3-yl]methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[[5-methyl-7-(3-methylsulfanylpropoxy)-9,10-dihydrophenanthren-3-yl]methoxy]phenyl]propanoic acid is CSCCCOc1cc(C)c2c(c1)CCc1ccc(COc3ccc(CCC(=O)O)cc3)cc1-2.
What is the InChIKey of 3-[4-[[5-methyl-7-(3-methylsulfanylpropoxy)-9,10-dihydrophenanthren-3-yl]methoxy]phenyl]propanoic acid?
The InChIKey is QQWGMCLZSORJRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32O4S/c1-20-16-26(32-14-3-15-34-2)18-24-10-9-23-8-4-22(17-27(23)29(20)24)19-33-25-11-5-21(6-12-25)7-13-28(30)31/h4-6,8,11-12,16-18H,3,7,9-10,13-15,19H2,1-2H3,(H,30,31).
What are the key properties of 3-[4-[[5-methyl-7-(3-methylsulfanylpropoxy)-9,10-dihydrophenanthren-3-yl]methoxy]phenyl]propanoic acid?
3-[4-[[5-methyl-7-(3-methylsulfanylpropoxy)-9,10-dihydrophenanthren-3-yl]methoxy]phenyl]propanoic acid has a molecular weight of 476.64 g/mol, XLogP of 6.49, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[5-methyl-7-(3-methylsulfanylpropoxy)-9,10-dihydrophenanthren-3-yl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 144692313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).