butyl 6-methoxy-3-phenyl-1H-indene-2-carboxylate

C21H22O3 — CID 11324732

IUPACbutyl 6-methoxy-3-phenyl-1H-indene-2-carboxylate
SMILESCCCCOC(=O)C1=C(c2ccccc2)c2ccc(OC)cc2C1
InChIInChI=1S/C21H22O3/c1-3-4-12-24-21(22)19-14-16-13-17(23-2)10-11-18(16)20(19)15-8-6-5-7-9-15/h5-11,13H,3-4,12,14H2,1-2H3
InChIKeyHNGYMYJZANFUAI-UHFFFAOYSA-N
MW322.40 g/mol
LogP4.40
Rot. Bonds6

About butyl 6-methoxy-3-phenyl-1H-indene-2-carboxylate

butyl 6-methoxy-3-phenyl-1H-indene-2-carboxylate (PubChem CID 11324732) has the molecular formula C21H22O3 and a molecular weight of 322.40 g/mol. Its IUPAC name is butyl 6-methoxy-3-phenyl-1H-indene-2-carboxylate.

Molecular Properties

Compound Namebutyl 6-methoxy-3-phenyl-1H-indene-2-carboxylate
PubChem CID11324732
Molecular FormulaC21H22O3
Molecular Weight322.40 g/mol
Exact Mass322.16
IUPAC Namebutyl 6-methoxy-3-phenyl-1H-indene-2-carboxylate
SMILESCCCCOC(=O)C1=C(c2ccccc2)c2ccc(OC)cc2C1
InChIInChI=1S/C21H22O3/c1-3-4-12-24-21(22)19-14-16-13-17(23-2)10-11-18(16)20(19)15-8-6-5-7-9-15/h5-11,13H,3-4,12,14H2,1-2H3
InChIKeyHNGYMYJZANFUAI-UHFFFAOYSA-N
XLogP4.40
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 6-methoxy-3-(N-propanoylanilino)-1H-indene-2-carboxylate
CID 90746554
6-methoxy-3-[2-(methylaminomethyl)phenyl]-1H-indene-2-carboxylic acid
CID 160700486
1,1'-biphenyl;butyl benzoate
CID 67401065
3,8-dimethoxy-5,10-diphenylindeno[2,1-a]indene
CID 101491428
benzene;dibutyl benzene-1,2-dicarboxylate
CID 19818080
(111C)butyl benzoate
CID 11994383
butyl 5-(bromomethyl)-2-phenylbenzoate
CID 54057379
butyl benzoate;dihydrochloride
CID 141031125
butyl benzoate;methane
CID 174523775
methane;pentyl 3-methoxybenzoate
CID 175424879
3-butyl-5-methoxy-1-methyl-2-phenylinden-1-ol
CID 10881396
dibutyl benzene-1,2-dicarboxylate
CID 69108201

Frequently Asked Questions

What is the IUPAC name of butyl 6-methoxy-3-phenyl-1H-indene-2-carboxylate?
The IUPAC name of butyl 6-methoxy-3-phenyl-1H-indene-2-carboxylate (CID 11324732) is butyl 6-methoxy-3-phenyl-1H-indene-2-carboxylate.
What is the SMILES notation for butyl 6-methoxy-3-phenyl-1H-indene-2-carboxylate?
The canonical SMILES for butyl 6-methoxy-3-phenyl-1H-indene-2-carboxylate is CCCCOC(=O)C1=C(c2ccccc2)c2ccc(OC)cc2C1.
What is the InChIKey of butyl 6-methoxy-3-phenyl-1H-indene-2-carboxylate?
The InChIKey is HNGYMYJZANFUAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O3/c1-3-4-12-24-21(22)19-14-16-13-17(23-2)10-11-18(16)20(19)15-8-6-5-7-9-15/h5-11,13H,3-4,12,14H2,1-2H3.
What are the key properties of butyl 6-methoxy-3-phenyl-1H-indene-2-carboxylate?
butyl 6-methoxy-3-phenyl-1H-indene-2-carboxylate has a molecular weight of 322.40 g/mol, XLogP of 4.40, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 6-methoxy-3-phenyl-1H-indene-2-carboxylate is sourced from PubChem (CID 11324732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).