sodium 2-[3-[[3-[4-(2-hydroxyethoxy)-2,6-dimethylphenyl]-2-methylphenyl]methoxy]-9H-fluoren-9-yl]acetate

C33H31NaO5 — CID 66725827

IUPACsodium 2-[3-[[3-[4-(2-hydroxyethoxy)-2,6-dimethylphenyl]-2-methylphenyl]methoxy]-9H-fluoren-9-yl]acetate
SMILESCc1cc(OCCO)cc(C)c1-c1cccc(COc2ccc3c(c2)-c2ccccc2C3CC(=O)[O-])c1C.[Na+]
InChIInChI=1S/C33H32O5.Na/c1-20-15-25(37-14-13-34)16-21(2)33(20)26-10-6-7-23(22(26)3)19-38-24-11-12-29-30(17-24)27-8-4-5-9-28(27)31(29)18-32(35)36;/h4-12,15-17,31,34H,13-14,18-19H2,1-3H3,(H,35,36);/q;+1/p-1
InChIKeyPAGLFPLIWOXZLN-UHFFFAOYSA-M
MW530.60 g/mol
LogP2.49
Rot. Bonds9

About sodium 2-[3-[[3-[4-(2-hydroxyethoxy)-2,6-dimethylphenyl]-2-methylphenyl]methoxy]-9H-fluoren-9-yl]acetate

sodium 2-[3-[[3-[4-(2-hydroxyethoxy)-2,6-dimethylphenyl]-2-methylphenyl]methoxy]-9H-fluoren-9-yl]acetate (PubChem CID 66725827) has the molecular formula C33H31NaO5 and a molecular weight of 530.60 g/mol. Its IUPAC name is sodium 2-[3-[[3-[4-(2-hydroxyethoxy)-2,6-dimethylphenyl]-2-methylphenyl]methoxy]-9H-fluoren-9-yl]acetate.

Molecular Properties

Compound Namesodium 2-[3-[[3-[4-(2-hydroxyethoxy)-2,6-dimethylphenyl]-2-methylphenyl]methoxy]-9H-fluoren-9-yl]acetate
PubChem CID66725827
Molecular FormulaC33H31NaO5
Molecular Weight530.60 g/mol
Exact Mass530.21
IUPAC Namesodium 2-[3-[[3-[4-(2-hydroxyethoxy)-2,6-dimethylphenyl]-2-methylphenyl]methoxy]-9H-fluoren-9-yl]acetate
SMILESCc1cc(OCCO)cc(C)c1-c1cccc(COc2ccc3c(c2)-c2ccccc2C3CC(=O)[O-])c1C.[Na+]
InChIInChI=1S/C33H32O5.Na/c1-20-15-25(37-14-13-34)16-21(2)33(20)26-10-6-7-23(22(26)3)19-38-24-11-12-29-30(17-24)27-8-4-5-9-28(27)31(29)18-32(35)36;/h4-12,15-17,31,34H,13-14,18-19H2,1-3H3,(H,35,36);/q;+1/p-1
InChIKeyPAGLFPLIWOXZLN-UHFFFAOYSA-M
XLogP2.49
TPSA78.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.60
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze sodium 2-[3-[[3-[4-(2-hydroxyethoxy)-2,6-dimethylphenyl]-2-methylphenyl]methoxy]-9H-fluoren-9-yl]acetate with MolForge

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Related Compounds

2-[(1S)-5-[3-(4-phenoxy-2-propylphenoxy)propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 10004438
Terphenyl scaffold, 18
CID 10189152
2-[(1S)-5-{3-[2-propyl-4-(trifluoromethyl)phenoxy]propoxy}-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 10455681
2-[(1S)-5-(3-phenoxypropoxy)-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 16110418
2-[(1S)-5-{3-[4-(trifluoromethyl)phenoxy]propoxy}-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 16110419
2-[(1S)-5-[3-(4-methoxyphenoxy)propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 16110420
2-[(1S)-5-[3-(4-ethoxyphenoxy)propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 16110421
2-[(1S)-5-[3-(4-phenylphenoxy)propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 16110422
2-[(1S)-5-[3-(3,4-dimethylphenoxy)propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 16110423
2-[(1S)-5-[3-(2,4-dimethylphenoxy)propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 16110424
2-[(1S)-5-[3-(2-methoxy-4-methylphenoxy)propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 16110426
2-[(1S)-5-[3-(4-ethylphenoxy)propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 16110511

Frequently Asked Questions

What is the IUPAC name of sodium 2-[3-[[3-[4-(2-hydroxyethoxy)-2,6-dimethylphenyl]-2-methylphenyl]methoxy]-9H-fluoren-9-yl]acetate?
The IUPAC name of sodium 2-[3-[[3-[4-(2-hydroxyethoxy)-2,6-dimethylphenyl]-2-methylphenyl]methoxy]-9H-fluoren-9-yl]acetate (CID 66725827) is sodium 2-[3-[[3-[4-(2-hydroxyethoxy)-2,6-dimethylphenyl]-2-methylphenyl]methoxy]-9H-fluoren-9-yl]acetate.
What is the SMILES notation for sodium 2-[3-[[3-[4-(2-hydroxyethoxy)-2,6-dimethylphenyl]-2-methylphenyl]methoxy]-9H-fluoren-9-yl]acetate?
The canonical SMILES for sodium 2-[3-[[3-[4-(2-hydroxyethoxy)-2,6-dimethylphenyl]-2-methylphenyl]methoxy]-9H-fluoren-9-yl]acetate is Cc1cc(OCCO)cc(C)c1-c1cccc(COc2ccc3c(c2)-c2ccccc2C3CC(=O)[O-])c1C.[Na+].
What is the InChIKey of sodium 2-[3-[[3-[4-(2-hydroxyethoxy)-2,6-dimethylphenyl]-2-methylphenyl]methoxy]-9H-fluoren-9-yl]acetate?
The InChIKey is PAGLFPLIWOXZLN-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H32O5.Na/c1-20-15-25(37-14-13-34)16-21(2)33(20)26-10-6-7-23(22(26)3)19-38-24-11-12-29-30(17-24)27-8-4-5-9-28(27)31(29)18-32(35)36;/h4-12,15-17,31,34H,13-14,18-19H2,1-3H3,(H,35,36);/q;+1/p-1.
What are the key properties of sodium 2-[3-[[3-[4-(2-hydroxyethoxy)-2,6-dimethylphenyl]-2-methylphenyl]methoxy]-9H-fluoren-9-yl]acetate?
sodium 2-[3-[[3-[4-(2-hydroxyethoxy)-2,6-dimethylphenyl]-2-methylphenyl]methoxy]-9H-fluoren-9-yl]acetate has a molecular weight of 530.60 g/mol, XLogP of 2.49, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[3-[[3-[4-(2-hydroxyethoxy)-2,6-dimethylphenyl]-2-methylphenyl]methoxy]-9H-fluoren-9-yl]acetate is sourced from PubChem (CID 66725827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).