ethane;methyl 3-[4-[(7-hydroxy-2,3-dihydro-1H-inden-4-yl)oxy]anilino]-3-oxopropanoate

C23H31NO5 — CID 90982766

IUPACethane;methyl 3-[4-[(7-hydroxy-2,3-dihydro-1H-inden-4-yl)oxy]anilino]-3-oxopropanoate
SMILESCC.CC.COC(=O)CC(=O)Nc1ccc(Oc2ccc(O)c3c2CCC3)cc1
InChIInChI=1S/C19H19NO5.2C2H6/c1-24-19(23)11-18(22)20-12-5-7-13(8-6-12)25-17-10-9-16(21)14-3-2-4-15(14)17;2*1-2/h5-10,21H,2-4,11H2,1H3,(H,20,22);2*1-2H3
InChIKeyDVSCMTAQHNLFKF-UHFFFAOYSA-N
MW401.50 g/mol
LogP5.23
Rot. Bonds5

About ethane;methyl 3-[4-[(7-hydroxy-2,3-dihydro-1H-inden-4-yl)oxy]anilino]-3-oxopropanoate

ethane;methyl 3-[4-[(7-hydroxy-2,3-dihydro-1H-inden-4-yl)oxy]anilino]-3-oxopropanoate (PubChem CID 90982766) has the molecular formula C23H31NO5 and a molecular weight of 401.50 g/mol. Its IUPAC name is ethane;methyl 3-[4-[(7-hydroxy-2,3-dihydro-1H-inden-4-yl)oxy]anilino]-3-oxopropanoate.

Molecular Properties

Compound Nameethane;methyl 3-[4-[(7-hydroxy-2,3-dihydro-1H-inden-4-yl)oxy]anilino]-3-oxopropanoate
PubChem CID90982766
Molecular FormulaC23H31NO5
Molecular Weight401.50 g/mol
Exact Mass401.22
IUPAC Nameethane;methyl 3-[4-[(7-hydroxy-2,3-dihydro-1H-inden-4-yl)oxy]anilino]-3-oxopropanoate
SMILESCC.CC.COC(=O)CC(=O)Nc1ccc(Oc2ccc(O)c3c2CCC3)cc1
InChIInChI=1S/C19H19NO5.2C2H6/c1-24-19(23)11-18(22)20-12-5-7-13(8-6-12)25-17-10-9-16(21)14-3-2-4-15(14)17;2*1-2/h5-10,21H,2-4,11H2,1H3,(H,20,22);2*1-2H3
InChIKeyDVSCMTAQHNLFKF-UHFFFAOYSA-N
XLogP5.23
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.50
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethane;methyl 3-[4-[(7-hydroxy-2,3-dihydro-1H-inden-4-yl)oxy]anilino]-3-oxopropanoate with MolForge

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Related Compounds

3-[4-[(7-hydroxy-2,3-dihydro-1H-inden-4-yl)oxy]anilino]-3-oxopropanoic acid
CID 20609130
methyl 3-oxo-3-[4-[4-(trifluoromethyl)phenoxy]anilino]propanoate
CID 169084967
methyl 3-[4-(2-methoxyethoxy)anilino]-3-oxopropanoate
CID 28638031
methyl 3-[4-[3-(2-cyclopentylethyl)-4-hydroxyphenoxy]-3,5-dimethylanilino]-3-oxopropanoate
CID 69258335
methyl 3-[4-[4-hydroxy-3-(4-methylphenyl)phenoxy]-3,5-dimethylanilino]-3-oxopropanoate
CID 69260442
methyl 3-[4-(ethylcarbamoyl)anilino]-3-oxopropanoate
CID 28638135
methyl 3-oxo-3-(4-phenylmethoxyanilino)propanoate
CID 28638020
methyl 3-[4-(3-methylbutoxy)anilino]-3-oxopropanoate
CID 28638022
methyl 3-[4-[bis(methylsulfonyl)amino]anilino]-3-oxopropanoate
CID 69412620
methyl 3-oxo-3-(4-pyrrolidin-1-ylsulfonylanilino)propanoate
CID 28637929
methyl 3-[4-[(2-methylbenzoyl)amino]anilino]-3-oxopropanoate
CID 28638140
methyl 3-(4-methoxy-3-propan-2-ylanilino)-3-oxopropanoate
CID 115174107

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 3-[4-[(7-hydroxy-2,3-dihydro-1H-inden-4-yl)oxy]anilino]-3-oxopropanoate?
The IUPAC name of ethane;methyl 3-[4-[(7-hydroxy-2,3-dihydro-1H-inden-4-yl)oxy]anilino]-3-oxopropanoate (CID 90982766) is ethane;methyl 3-[4-[(7-hydroxy-2,3-dihydro-1H-inden-4-yl)oxy]anilino]-3-oxopropanoate.
What is the SMILES notation for ethane;methyl 3-[4-[(7-hydroxy-2,3-dihydro-1H-inden-4-yl)oxy]anilino]-3-oxopropanoate?
The canonical SMILES for ethane;methyl 3-[4-[(7-hydroxy-2,3-dihydro-1H-inden-4-yl)oxy]anilino]-3-oxopropanoate is CC.CC.COC(=O)CC(=O)Nc1ccc(Oc2ccc(O)c3c2CCC3)cc1.
What is the InChIKey of ethane;methyl 3-[4-[(7-hydroxy-2,3-dihydro-1H-inden-4-yl)oxy]anilino]-3-oxopropanoate?
The InChIKey is DVSCMTAQHNLFKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO5.2C2H6/c1-24-19(23)11-18(22)20-12-5-7-13(8-6-12)25-17-10-9-16(21)14-3-2-4-15(14)17;2*1-2/h5-10,21H,2-4,11H2,1H3,(H,20,22);2*1-2H3.
What are the key properties of ethane;methyl 3-[4-[(7-hydroxy-2,3-dihydro-1H-inden-4-yl)oxy]anilino]-3-oxopropanoate?
ethane;methyl 3-[4-[(7-hydroxy-2,3-dihydro-1H-inden-4-yl)oxy]anilino]-3-oxopropanoate has a molecular weight of 401.50 g/mol, XLogP of 5.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 3-[4-[(7-hydroxy-2,3-dihydro-1H-inden-4-yl)oxy]anilino]-3-oxopropanoate is sourced from PubChem (CID 90982766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).