phenyl 1,1,3-trimethyl-3-(4-phenoxycarbonylphenyl)-2H-indene-5-carboxylate

C32H28O4 — CID 91744404

IUPACphenyl 1,1,3-trimethyl-3-(4-phenoxycarbonylphenyl)-2H-indene-5-carboxylate
SMILESCC1(C)CC(C)(c2ccc(C(=O)Oc3ccccc3)cc2)c2cc(C(=O)Oc3ccccc3)ccc21
InChIInChI=1S/C32H28O4/c1-31(2)21-32(3,24-17-14-22(15-18-24)29(33)35-25-10-6-4-7-11-25)28-20-23(16-19-27(28)31)30(34)36-26-12-8-5-9-13-26/h4-20H,21H2,1-3H3
InChIKeyJGOGNNMWGYZZRW-UHFFFAOYSA-N
MW476.57 g/mol
LogP7.11
Rot. Bonds5

About phenyl 1,1,3-trimethyl-3-(4-phenoxycarbonylphenyl)-2H-indene-5-carboxylate

phenyl 1,1,3-trimethyl-3-(4-phenoxycarbonylphenyl)-2H-indene-5-carboxylate (PubChem CID 91744404) has the molecular formula C32H28O4 and a molecular weight of 476.57 g/mol. Its IUPAC name is phenyl 1,1,3-trimethyl-3-(4-phenoxycarbonylphenyl)-2H-indene-5-carboxylate.

Molecular Properties

Compound Namephenyl 1,1,3-trimethyl-3-(4-phenoxycarbonylphenyl)-2H-indene-5-carboxylate
PubChem CID91744404
Molecular FormulaC32H28O4
Molecular Weight476.57 g/mol
Exact Mass476.20
IUPAC Namephenyl 1,1,3-trimethyl-3-(4-phenoxycarbonylphenyl)-2H-indene-5-carboxylate
SMILESCC1(C)CC(C)(c2ccc(C(=O)Oc3ccccc3)cc2)c2cc(C(=O)Oc3ccccc3)ccc21
InChIInChI=1S/C32H28O4/c1-31(2)21-32(3,24-17-14-22(15-18-24)29(33)35-25-10-6-4-7-11-25)28-20-23(16-19-27(28)31)30(34)36-26-12-8-5-9-13-26/h4-20H,21H2,1-3H3
InChIKeyJGOGNNMWGYZZRW-UHFFFAOYSA-N
XLogP7.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.57
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze phenyl 1,1,3-trimethyl-3-(4-phenoxycarbonylphenyl)-2H-indene-5-carboxylate 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

(3S)-3-(4-carboxylatophenyl)-1,1,3-trimethyl-2H-indene-5-carboxylate
CID 7358912
phenyl 3,4-diaminobenzoate
CID 22184045
2-methyl-1-[4-[1,3,3-trimethyl-5-(2-methylpropanoyl)-2H-inden-1-yl]phenyl]propan-1-one
CID 15724698
5-methoxy-3-(4-methoxyphenyl)-1,1,3-trimethyl-2H-indene
CID 624568
phenyl 6-hydroxynaphthalene-2-carboxylate
CID 18762076
4-[4-[5-(2,4-dicarboxyphenoxy)-1,3,3-trimethyl-2H-inden-1-yl]phenoxy]benzene-1,3-dicarboxylic acid
CID 142730108
phenyl 4-tert-butylbenzoate
CID 733785
phenyl 4-amino-3-hydroxybenzoate
CID 141431742
1,1,3-trimethyl-5-(4-methylphenoxy)-3-[4-(4-methylphenoxy)phenyl]-2H-indene
CID 148646506
bis[4-(2-oxo-2-phenylacetyl)phenyl] benzene-1,4-dicarboxylate
CID 4643274
diphenyl 2-phenylbenzene-1,4-dicarboxylate
CID 67591432
[1,1,1',1'-tetramethyl-5'-[[4-[(E)-2-phenylethenyl]phenyl]methylperoxy]-3,3'-spirobi[2H-indene]-5-yl] 4-[(E)-2-phenylethenyl]benzoate
CID 58658020

Frequently Asked Questions

What is the IUPAC name of phenyl 1,1,3-trimethyl-3-(4-phenoxycarbonylphenyl)-2H-indene-5-carboxylate?
The IUPAC name of phenyl 1,1,3-trimethyl-3-(4-phenoxycarbonylphenyl)-2H-indene-5-carboxylate (CID 91744404) is phenyl 1,1,3-trimethyl-3-(4-phenoxycarbonylphenyl)-2H-indene-5-carboxylate.
What is the SMILES notation for phenyl 1,1,3-trimethyl-3-(4-phenoxycarbonylphenyl)-2H-indene-5-carboxylate?
The canonical SMILES for phenyl 1,1,3-trimethyl-3-(4-phenoxycarbonylphenyl)-2H-indene-5-carboxylate is CC1(C)CC(C)(c2ccc(C(=O)Oc3ccccc3)cc2)c2cc(C(=O)Oc3ccccc3)ccc21.
What is the InChIKey of phenyl 1,1,3-trimethyl-3-(4-phenoxycarbonylphenyl)-2H-indene-5-carboxylate?
The InChIKey is JGOGNNMWGYZZRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28O4/c1-31(2)21-32(3,24-17-14-22(15-18-24)29(33)35-25-10-6-4-7-11-25)28-20-23(16-19-27(28)31)30(34)36-26-12-8-5-9-13-26/h4-20H,21H2,1-3H3.
What are the key properties of phenyl 1,1,3-trimethyl-3-(4-phenoxycarbonylphenyl)-2H-indene-5-carboxylate?
phenyl 1,1,3-trimethyl-3-(4-phenoxycarbonylphenyl)-2H-indene-5-carboxylate has a molecular weight of 476.57 g/mol, XLogP of 7.11, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 1,1,3-trimethyl-3-(4-phenoxycarbonylphenyl)-2H-indene-5-carboxylate is sourced from PubChem (CID 91744404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).