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

C27H26ClNO5 — CID 21110669

IUPAC3-[[7-[3-[2-(2-chlorophenyl)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(CCc3ccccc3Cl)c1)CCC2
InChIInChI=1S/C27H26ClNO5/c1-16-13-23(29-25(31)15-26(32)33)20-6-4-7-21(20)27(16)34-19-11-12-24(30)18(14-19)10-9-17-5-2-3-8-22(17)28/h2-3,5,8,11-14,30H,4,6-7,9-10,15H2,1H3,(H,29,31)(H,32,33)
InChIKeyINJFUZZLERLMQZ-UHFFFAOYSA-N
MW479.96 g/mol
LogP5.83
Rot. Bonds8

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

3-[[7-[3-[2-(2-chlorophenyl)ethyl]-4-hydroxyphenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoic acid (PubChem CID 21110669) has the molecular formula C27H26ClNO5 and a molecular weight of 479.96 g/mol. Its IUPAC name is 3-[[7-[3-[2-(2-chlorophenyl)ethyl]-4-hydroxyphenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[[7-[3-[2-(2-chlorophenyl)ethyl]-4-hydroxyphenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoic acid
PubChem CID21110669
Molecular FormulaC27H26ClNO5
Molecular Weight479.96 g/mol
Exact Mass479.15
IUPAC Name3-[[7-[3-[2-(2-chlorophenyl)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(CCc3ccccc3Cl)c1)CCC2
InChIInChI=1S/C27H26ClNO5/c1-16-13-23(29-25(31)15-26(32)33)20-6-4-7-21(20)27(16)34-19-11-12-24(30)18(14-19)10-9-17-5-2-3-8-22(17)28/h2-3,5,8,11-14,30H,4,6-7,9-10,15H2,1H3,(H,29,31)(H,32,33)
InChIKeyINJFUZZLERLMQZ-UHFFFAOYSA-N
XLogP5.83
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.96
LogP ≤ 55.83
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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Frequently Asked Questions

What is the IUPAC name of 3-[[7-[3-[2-(2-chlorophenyl)ethyl]-4-hydroxyphenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoic acid?
The IUPAC name of 3-[[7-[3-[2-(2-chlorophenyl)ethyl]-4-hydroxyphenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoic acid (CID 21110669) is 3-[[7-[3-[2-(2-chlorophenyl)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-(2-chlorophenyl)ethyl]-4-hydroxyphenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoic acid?
The canonical SMILES for 3-[[7-[3-[2-(2-chlorophenyl)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(CCc3ccccc3Cl)c1)CCC2.
What is the InChIKey of 3-[[7-[3-[2-(2-chlorophenyl)ethyl]-4-hydroxyphenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoic acid?
The InChIKey is INJFUZZLERLMQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClNO5/c1-16-13-23(29-25(31)15-26(32)33)20-6-4-7-21(20)27(16)34-19-11-12-24(30)18(14-19)10-9-17-5-2-3-8-22(17)28/h2-3,5,8,11-14,30H,4,6-7,9-10,15H2,1H3,(H,29,31)(H,32,33).
What are the key properties of 3-[[7-[3-[2-(2-chlorophenyl)ethyl]-4-hydroxyphenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoic acid?
3-[[7-[3-[2-(2-chlorophenyl)ethyl]-4-hydroxyphenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoic acid has a molecular weight of 479.96 g/mol, XLogP of 5.83, 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-(2-chlorophenyl)ethyl]-4-hydroxyphenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoic acid is sourced from PubChem (CID 21110669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).