3-[[7-[3-[2-(3,4-difluorophenyl)ethyl]-4-hydroxyphenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoic acid

C27H25F2NO5 — CID 10174187

IUPAC3-[[7-[3-[2-(3,4-difluorophenyl)ethyl]-4-hydroxyphenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoic acid
SMILESCc1cc(NC(=O)CC(=O)O)c2c(c1Oc1ccc(O)c(CCc3ccc(F)c(F)c3)c1)CCC2
InChIInChI=1S/C27H25F2NO5/c1-15-11-23(30-25(32)14-26(33)34)19-3-2-4-20(19)27(15)35-18-8-10-24(31)17(13-18)7-5-16-6-9-21(28)22(29)12-16/h6,8-13,31H,2-5,7,14H2,1H3,(H,30,32)(H,33,34)
InChIKeyWTEXNXXPHWVVDS-UHFFFAOYSA-N
MW481.50 g/mol
LogP5.46
Rot. Bonds8

About 3-[[7-[3-[2-(3,4-difluorophenyl)ethyl]-4-hydroxyphenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoic acid

3-[[7-[3-[2-(3,4-difluorophenyl)ethyl]-4-hydroxyphenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoic acid (PubChem CID 10174187) has the molecular formula C27H25F2NO5 and a molecular weight of 481.50 g/mol. Its IUPAC name is 3-[[7-[3-[2-(3,4-difluorophenyl)ethyl]-4-hydroxyphenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[[7-[3-[2-(3,4-difluorophenyl)ethyl]-4-hydroxyphenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoic acid
PubChem CID10174187
Molecular FormulaC27H25F2NO5
Molecular Weight481.50 g/mol
Exact Mass481.17
IUPAC Name3-[[7-[3-[2-(3,4-difluorophenyl)ethyl]-4-hydroxyphenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoic acid
SMILESCc1cc(NC(=O)CC(=O)O)c2c(c1Oc1ccc(O)c(CCc3ccc(F)c(F)c3)c1)CCC2
InChIInChI=1S/C27H25F2NO5/c1-15-11-23(30-25(32)14-26(33)34)19-3-2-4-20(19)27(15)35-18-8-10-24(31)17(13-18)7-5-16-6-9-21(28)22(29)12-16/h6,8-13,31H,2-5,7,14H2,1H3,(H,30,32)(H,33,34)
InChIKeyWTEXNXXPHWVVDS-UHFFFAOYSA-N
XLogP5.46
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.50
LogP ≤ 55.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(7-hydroxy-2,3-dihydro-1H-inden-4-yl)oxy]-3,5-dimethylanilino]-2-oxoacetic acid
CID 9819350
2-[4-[4-Hydroxy-3-[3-(trifluoromethyl)phenyl]phenoxy]-3,5-dimethylanilino]-2-oxoacetic acid
CID 44290489
3-[[7-(4-hydroxy-3-propan-2-ylphenoxy)-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoic acid
CID 9843007
3-[[7-[3-[2-(4-fluorophenyl)ethyl]-4-hydroxyphenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoic acid
CID 10151760
3-[[6-bromo-7-(4-hydroxy-3-propan-2-ylphenoxy)-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoic acid
CID 10216950
3-[[7-[3-[(4-fluorophenyl)methyl]-4-hydroxyphenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoic acid
CID 10238439
N-[4-(4-Hydroxy-3-isopropyl-phenoxy)-3,5-dimethyl-phenyl]-malonamic acid
CID 10269704
N-[7-(4-hydroxy-3-isopropylphenoxy)-6-methylindan-4-yl]oxamic acid
CID 10287060
N-(7-(4-hydroxy-3-[2-(4-hydroxyphenyl)ethyl]phenoxy}-6-methylindan-4-yl)malonamic acid
CID 10310671
3-[[7-[4-hydroxy-3-[2-(2-hydroxyphenyl)ethyl]phenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoic acid
CID 10310672
3-[[7-[3-[2-(2,4-difluorophenyl)ethyl]-4-hydroxyphenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoic acid
CID 21110667
3-[[7-[3-[2-(2-chlorophenyl)ethyl]-4-hydroxyphenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoic acid
CID 21110669

Frequently Asked Questions

What is the IUPAC name of 3-[[7-[3-[2-(3,4-difluorophenyl)ethyl]-4-hydroxyphenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoic acid?
The IUPAC name of 3-[[7-[3-[2-(3,4-difluorophenyl)ethyl]-4-hydroxyphenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoic acid (CID 10174187) is 3-[[7-[3-[2-(3,4-difluorophenyl)ethyl]-4-hydroxyphenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[[7-[3-[2-(3,4-difluorophenyl)ethyl]-4-hydroxyphenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoic acid?
The canonical SMILES for 3-[[7-[3-[2-(3,4-difluorophenyl)ethyl]-4-hydroxyphenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoic acid is Cc1cc(NC(=O)CC(=O)O)c2c(c1Oc1ccc(O)c(CCc3ccc(F)c(F)c3)c1)CCC2.
What is the InChIKey of 3-[[7-[3-[2-(3,4-difluorophenyl)ethyl]-4-hydroxyphenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoic acid?
The InChIKey is WTEXNXXPHWVVDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F2NO5/c1-15-11-23(30-25(32)14-26(33)34)19-3-2-4-20(19)27(15)35-18-8-10-24(31)17(13-18)7-5-16-6-9-21(28)22(29)12-16/h6,8-13,31H,2-5,7,14H2,1H3,(H,30,32)(H,33,34).
What are the key properties of 3-[[7-[3-[2-(3,4-difluorophenyl)ethyl]-4-hydroxyphenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoic acid?
3-[[7-[3-[2-(3,4-difluorophenyl)ethyl]-4-hydroxyphenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoic acid has a molecular weight of 481.50 g/mol, XLogP of 5.46, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-[3-[2-(3,4-difluorophenyl)ethyl]-4-hydroxyphenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoic acid is sourced from PubChem (CID 10174187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).