phenyl 2-[(7-decyl-3-oxo-1,2-dihydroinden-4-yl)amino]-2-oxoacetate

C27H33NO4 — CID 20539745

IUPACphenyl 2-[(7-decyl-3-oxo-1,2-dihydroinden-4-yl)amino]-2-oxoacetate
SMILESCCCCCCCCCCc1ccc(NC(=O)C(=O)Oc2ccccc2)c2c1CCC2=O
InChIInChI=1S/C27H33NO4/c1-2-3-4-5-6-7-8-10-13-20-16-18-23(25-22(20)17-19-24(25)29)28-26(30)27(31)32-21-14-11-9-12-15-21/h9,11-12,14-16,18H,2-8,10,13,17,19H2,1H3,(H,28,30)
InChIKeyFABRMWWGBLGWDN-UHFFFAOYSA-N
MW435.56 g/mol
LogP6.04
Rot. Bonds11

About phenyl 2-[(7-decyl-3-oxo-1,2-dihydroinden-4-yl)amino]-2-oxoacetate

phenyl 2-[(7-decyl-3-oxo-1,2-dihydroinden-4-yl)amino]-2-oxoacetate (PubChem CID 20539745) has the molecular formula C27H33NO4 and a molecular weight of 435.56 g/mol. Its IUPAC name is phenyl 2-[(7-decyl-3-oxo-1,2-dihydroinden-4-yl)amino]-2-oxoacetate.

Molecular Properties

Compound Namephenyl 2-[(7-decyl-3-oxo-1,2-dihydroinden-4-yl)amino]-2-oxoacetate
PubChem CID20539745
Molecular FormulaC27H33NO4
Molecular Weight435.56 g/mol
Exact Mass435.24
IUPAC Namephenyl 2-[(7-decyl-3-oxo-1,2-dihydroinden-4-yl)amino]-2-oxoacetate
SMILESCCCCCCCCCCc1ccc(NC(=O)C(=O)Oc2ccccc2)c2c1CCC2=O
InChIInChI=1S/C27H33NO4/c1-2-3-4-5-6-7-8-10-13-20-16-18-23(25-22(20)17-19-24(25)29)28-26(30)27(31)32-21-14-11-9-12-15-21/h9,11-12,14-16,18H,2-8,10,13,17,19H2,1H3,(H,28,30)
InChIKeyFABRMWWGBLGWDN-UHFFFAOYSA-N
XLogP6.04
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.56
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze phenyl 2-[(7-decyl-3-oxo-1,2-dihydroinden-4-yl)amino]-2-oxoacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4,7-dibutyl-2,3-dihydroinden-1-one
CID 100968406
phenyl tridecanoate
CID 54389784
phenyl hexapentacontanoate
CID 139682998
phenyl hexacosanoate
CID 23321598
phenyl dopentacontanoate
CID 139682818
phenyl triacontanoate
CID 54018873
(2-heptadecylphenyl)carbamic acid
CID 71374202
phenyl 4-octadecylbenzoate
CID 23321542
carbonic acid;1,2-dihexylbenzene
CID 174444225
carbonic acid;1,2-dioctylbenzene
CID 174715227
alumane;phenyl octadecanoate
CID 173442753
mercury;phenyl octadecanoate
CID 158061503

Frequently Asked Questions

What is the IUPAC name of phenyl 2-[(7-decyl-3-oxo-1,2-dihydroinden-4-yl)amino]-2-oxoacetate?
The IUPAC name of phenyl 2-[(7-decyl-3-oxo-1,2-dihydroinden-4-yl)amino]-2-oxoacetate (CID 20539745) is phenyl 2-[(7-decyl-3-oxo-1,2-dihydroinden-4-yl)amino]-2-oxoacetate.
What is the SMILES notation for phenyl 2-[(7-decyl-3-oxo-1,2-dihydroinden-4-yl)amino]-2-oxoacetate?
The canonical SMILES for phenyl 2-[(7-decyl-3-oxo-1,2-dihydroinden-4-yl)amino]-2-oxoacetate is CCCCCCCCCCc1ccc(NC(=O)C(=O)Oc2ccccc2)c2c1CCC2=O.
What is the InChIKey of phenyl 2-[(7-decyl-3-oxo-1,2-dihydroinden-4-yl)amino]-2-oxoacetate?
The InChIKey is FABRMWWGBLGWDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33NO4/c1-2-3-4-5-6-7-8-10-13-20-16-18-23(25-22(20)17-19-24(25)29)28-26(30)27(31)32-21-14-11-9-12-15-21/h9,11-12,14-16,18H,2-8,10,13,17,19H2,1H3,(H,28,30).
What are the key properties of phenyl 2-[(7-decyl-3-oxo-1,2-dihydroinden-4-yl)amino]-2-oxoacetate?
phenyl 2-[(7-decyl-3-oxo-1,2-dihydroinden-4-yl)amino]-2-oxoacetate has a molecular weight of 435.56 g/mol, XLogP of 6.04, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-[(7-decyl-3-oxo-1,2-dihydroinden-4-yl)amino]-2-oxoacetate is sourced from PubChem (CID 20539745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).