3-[[6-chloro-7-[3-[(4-fluorophenyl)-hydroxymethyl]-4-hydroxyphenoxy]-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoic acid

C25H21ClFNO6 — CID 58885488

IUPAC3-[[6-chloro-7-[3-[(4-fluorophenyl)-hydroxymethyl]-4-hydroxyphenoxy]-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoic acid
SMILESO=C(O)CC(=O)Nc1cc(Cl)c(Oc2ccc(O)c(C(O)c3ccc(F)cc3)c2)c2c1CCC2
InChIInChI=1S/C25H21ClFNO6/c26-19-11-20(28-22(30)12-23(31)32)16-2-1-3-17(16)25(19)34-15-8-9-21(29)18(10-15)24(33)13-4-6-14(27)7-5-13/h4-11,24,29,33H,1-3,12H2,(H,28,30)(H,31,32)
InChIKeySBMYZWRTJVUXRX-UHFFFAOYSA-N
MW485.90 g/mol
LogP4.96
Rot. Bonds7

About 3-[[6-chloro-7-[3-[(4-fluorophenyl)-hydroxymethyl]-4-hydroxyphenoxy]-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoic acid

3-[[6-chloro-7-[3-[(4-fluorophenyl)-hydroxymethyl]-4-hydroxyphenoxy]-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoic acid (PubChem CID 58885488) has the molecular formula C25H21ClFNO6 and a molecular weight of 485.90 g/mol. Its IUPAC name is 3-[[6-chloro-7-[3-[(4-fluorophenyl)-hydroxymethyl]-4-hydroxyphenoxy]-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[[6-chloro-7-[3-[(4-fluorophenyl)-hydroxymethyl]-4-hydroxyphenoxy]-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoic acid
PubChem CID58885488
Molecular FormulaC25H21ClFNO6
Molecular Weight485.90 g/mol
Exact Mass485.10
IUPAC Name3-[[6-chloro-7-[3-[(4-fluorophenyl)-hydroxymethyl]-4-hydroxyphenoxy]-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoic acid
SMILESO=C(O)CC(=O)Nc1cc(Cl)c(Oc2ccc(O)c(C(O)c3ccc(F)cc3)c2)c2c1CCC2
InChIInChI=1S/C25H21ClFNO6/c26-19-11-20(28-22(30)12-23(31)32)16-2-1-3-17(16)25(19)34-15-8-9-21(29)18(10-15)24(33)13-4-6-14(27)7-5-13/h4-11,24,29,33H,1-3,12H2,(H,28,30)(H,31,32)
InChIKeySBMYZWRTJVUXRX-UHFFFAOYSA-N
XLogP4.96
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.90
LogP ≤ 54.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-chloro-7-[3-[(4-fluorophenyl)-hydroxymethyl]-4-hydroxyphenoxy]-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoic acid?
The IUPAC name of 3-[[6-chloro-7-[3-[(4-fluorophenyl)-hydroxymethyl]-4-hydroxyphenoxy]-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoic acid (CID 58885488) is 3-[[6-chloro-7-[3-[(4-fluorophenyl)-hydroxymethyl]-4-hydroxyphenoxy]-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[[6-chloro-7-[3-[(4-fluorophenyl)-hydroxymethyl]-4-hydroxyphenoxy]-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoic acid?
The canonical SMILES for 3-[[6-chloro-7-[3-[(4-fluorophenyl)-hydroxymethyl]-4-hydroxyphenoxy]-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoic acid is O=C(O)CC(=O)Nc1cc(Cl)c(Oc2ccc(O)c(C(O)c3ccc(F)cc3)c2)c2c1CCC2.
What is the InChIKey of 3-[[6-chloro-7-[3-[(4-fluorophenyl)-hydroxymethyl]-4-hydroxyphenoxy]-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoic acid?
The InChIKey is SBMYZWRTJVUXRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClFNO6/c26-19-11-20(28-22(30)12-23(31)32)16-2-1-3-17(16)25(19)34-15-8-9-21(29)18(10-15)24(33)13-4-6-14(27)7-5-13/h4-11,24,29,33H,1-3,12H2,(H,28,30)(H,31,32).
What are the key properties of 3-[[6-chloro-7-[3-[(4-fluorophenyl)-hydroxymethyl]-4-hydroxyphenoxy]-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoic acid?
3-[[6-chloro-7-[3-[(4-fluorophenyl)-hydroxymethyl]-4-hydroxyphenoxy]-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoic acid has a molecular weight of 485.90 g/mol, XLogP of 4.96, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-chloro-7-[3-[(4-fluorophenyl)-hydroxymethyl]-4-hydroxyphenoxy]-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoic acid is sourced from PubChem (CID 58885488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).