ethane;2-(4-methoxyphenyl)-2-[(8-oxo-6,7-dihydro-5H-naphthalen-1-yl)amino]acetic acid

C23H31NO4 — CID 143870442

IUPACethane;2-(4-methoxyphenyl)-2-[(8-oxo-6,7-dihydro-5H-naphthalen-1-yl)amino]acetic acid
SMILESCC.CC.COc1ccc(C(Nc2cccc3c2C(=O)CCC3)C(=O)O)cc1
InChIInChI=1S/C19H19NO4.2C2H6/c1-24-14-10-8-13(9-11-14)18(19(22)23)20-15-6-2-4-12-5-3-7-16(21)17(12)15;2*1-2/h2,4,6,8-11,18,20H,3,5,7H2,1H3,(H,22,23);2*1-2H3
InChIKeyJICPSOBDOGYYLV-UHFFFAOYSA-N
MW385.50 g/mol
LogP5.50
Rot. Bonds5

About ethane;2-(4-methoxyphenyl)-2-[(8-oxo-6,7-dihydro-5H-naphthalen-1-yl)amino]acetic acid

ethane;2-(4-methoxyphenyl)-2-[(8-oxo-6,7-dihydro-5H-naphthalen-1-yl)amino]acetic acid (PubChem CID 143870442) has the molecular formula C23H31NO4 and a molecular weight of 385.50 g/mol. Its IUPAC name is ethane;2-(4-methoxyphenyl)-2-[(8-oxo-6,7-dihydro-5H-naphthalen-1-yl)amino]acetic acid.

Molecular Properties

Compound Nameethane;2-(4-methoxyphenyl)-2-[(8-oxo-6,7-dihydro-5H-naphthalen-1-yl)amino]acetic acid
PubChem CID143870442
Molecular FormulaC23H31NO4
Molecular Weight385.50 g/mol
Exact Mass385.23
IUPAC Nameethane;2-(4-methoxyphenyl)-2-[(8-oxo-6,7-dihydro-5H-naphthalen-1-yl)amino]acetic acid
SMILESCC.CC.COc1ccc(C(Nc2cccc3c2C(=O)CCC3)C(=O)O)cc1
InChIInChI=1S/C19H19NO4.2C2H6/c1-24-14-10-8-13(9-11-14)18(19(22)23)20-15-6-2-4-12-5-3-7-16(21)17(12)15;2*1-2/h2,4,6,8-11,18,20H,3,5,7H2,1H3,(H,22,23);2*1-2H3
InChIKeyJICPSOBDOGYYLV-UHFFFAOYSA-N
XLogP5.50
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.50
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-chloroanilino)-2-(4-methoxyphenyl)acetic acid
CID 60991114
2-[(2-acetylthiophen-3-yl)amino]-2-(4-methoxyphenyl)acetic acid;ethane
CID 143870432
2-(3-chloroanilino)-2-(4-methoxyphenyl)acetic acid
CID 60990738
2-[(1-benzoyl-4,5,6,7-tetrahydro-3aH-inden-2-yl)amino]-2-(4-methoxyphenyl)acetic acid
CID 123421753
2-(4-fluorophenyl)-2-(4-methoxyanilino)acetic acid
CID 60991336
2-(2-hydroxyethylamino)-2-(4-methoxyphenyl)acetic acid
CID 82027139
2-(4-hydroxyphenyl)-2-(2-methoxyanilino)acetic acid
CID 60993438
(2R)-2-(2-methoxyanilino)-2-(4-methylphenyl)acetic acid
CID 7148292
2-(cyclohexylamino)-2-(4-methoxyphenyl)acetic acid
CID 54892880
2-(4-methoxyphenyl)-2-(1-phenylethylamino)acetic acid
CID 82344765
(2R)-2-(4-chlorophenyl)-2-(2-methoxyanilino)acetic acid
CID 7148168
2-(2,3-dihydro-1H-indene-4-carbonylamino)-2-(3-methoxyphenyl)acetic acid
CID 136552069

Frequently Asked Questions

What is the IUPAC name of ethane;2-(4-methoxyphenyl)-2-[(8-oxo-6,7-dihydro-5H-naphthalen-1-yl)amino]acetic acid?
The IUPAC name of ethane;2-(4-methoxyphenyl)-2-[(8-oxo-6,7-dihydro-5H-naphthalen-1-yl)amino]acetic acid (CID 143870442) is ethane;2-(4-methoxyphenyl)-2-[(8-oxo-6,7-dihydro-5H-naphthalen-1-yl)amino]acetic acid.
What is the SMILES notation for ethane;2-(4-methoxyphenyl)-2-[(8-oxo-6,7-dihydro-5H-naphthalen-1-yl)amino]acetic acid?
The canonical SMILES for ethane;2-(4-methoxyphenyl)-2-[(8-oxo-6,7-dihydro-5H-naphthalen-1-yl)amino]acetic acid is CC.CC.COc1ccc(C(Nc2cccc3c2C(=O)CCC3)C(=O)O)cc1.
What is the InChIKey of ethane;2-(4-methoxyphenyl)-2-[(8-oxo-6,7-dihydro-5H-naphthalen-1-yl)amino]acetic acid?
The InChIKey is JICPSOBDOGYYLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4.2C2H6/c1-24-14-10-8-13(9-11-14)18(19(22)23)20-15-6-2-4-12-5-3-7-16(21)17(12)15;2*1-2/h2,4,6,8-11,18,20H,3,5,7H2,1H3,(H,22,23);2*1-2H3.
What are the key properties of ethane;2-(4-methoxyphenyl)-2-[(8-oxo-6,7-dihydro-5H-naphthalen-1-yl)amino]acetic acid?
ethane;2-(4-methoxyphenyl)-2-[(8-oxo-6,7-dihydro-5H-naphthalen-1-yl)amino]acetic acid has a molecular weight of 385.50 g/mol, XLogP of 5.50, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-(4-methoxyphenyl)-2-[(8-oxo-6,7-dihydro-5H-naphthalen-1-yl)amino]acetic acid is sourced from PubChem (CID 143870442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).