2-tert-butyl-7-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propoxy]-3,4-dihydro-2H-chromene-3-carboxylic acid

C27H31NO5 — CID 69279615

IUPAC2-tert-butyl-7-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propoxy]-3,4-dihydro-2H-chromene-3-carboxylic acid
SMILESCc1oc(-c2ccccc2)nc1CCCOc1ccc2c(c1)OC(C(C)(C)C)C(C(=O)O)C2
InChIInChI=1S/C27H31NO5/c1-17-22(28-25(32-17)18-9-6-5-7-10-18)11-8-14-31-20-13-12-19-15-21(26(29)30)24(27(2,3)4)33-23(19)16-20/h5-7,9-10,12-13,16,21,24H,8,11,14-15H2,1-4H3,(H,29,30)
InChIKeyIYFGRVWWUVLCTC-UHFFFAOYSA-N
MW449.55 g/mol
LogP5.71
Rot. Bonds7

About 2-tert-butyl-7-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propoxy]-3,4-dihydro-2H-chromene-3-carboxylic acid

2-tert-butyl-7-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propoxy]-3,4-dihydro-2H-chromene-3-carboxylic acid (PubChem CID 69279615) has the molecular formula C27H31NO5 and a molecular weight of 449.55 g/mol. Its IUPAC name is 2-tert-butyl-7-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propoxy]-3,4-dihydro-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-7-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propoxy]-3,4-dihydro-2H-chromene-3-carboxylic acid
PubChem CID69279615
Molecular FormulaC27H31NO5
Molecular Weight449.55 g/mol
Exact Mass449.22
IUPAC Name2-tert-butyl-7-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propoxy]-3,4-dihydro-2H-chromene-3-carboxylic acid
SMILESCc1oc(-c2ccccc2)nc1CCCOc1ccc2c(c1)OC(C(C)(C)C)C(C(=O)O)C2
InChIInChI=1S/C27H31NO5/c1-17-22(28-25(32-17)18-9-6-5-7-10-18)11-8-14-31-20-13-12-19-15-21(26(29)30)24(27(2,3)4)33-23(19)16-20/h5-7,9-10,12-13,16,21,24H,8,11,14-15H2,1-4H3,(H,29,30)
InChIKeyIYFGRVWWUVLCTC-UHFFFAOYSA-N
XLogP5.71
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.55
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-[[2-(4-bromophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]-2-tert-butyl-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 69279606
(3S)-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-2H-chromene-3-carboxylic acid;sulfane
CID 159613387
7-[2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 11669684
1-[(3R)-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-2H-chromen-3-yl]ethanone
CID 59832108
methyl 7-[2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]-2-oxo-3,4-dihydrochromene-3-carboxylate
CID 25148014
(3S)-2-methyl-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 10111117
2-[2-methyl-5-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 10091852
(3S)-3-ethyl-2-methyl-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 21134026
tert-butyl 6-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-6-oxohexanoate
CID 142189302
(3S)-2-hexa-2,4-dienoyl-3-methyl-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 91460654
2-(2,2-dimethylpropyl)-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid;sulfuric acid
CID 70024856
2-hexyl-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 18505186

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-7-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propoxy]-3,4-dihydro-2H-chromene-3-carboxylic acid?
The IUPAC name of 2-tert-butyl-7-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propoxy]-3,4-dihydro-2H-chromene-3-carboxylic acid (CID 69279615) is 2-tert-butyl-7-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propoxy]-3,4-dihydro-2H-chromene-3-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-7-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propoxy]-3,4-dihydro-2H-chromene-3-carboxylic acid?
The canonical SMILES for 2-tert-butyl-7-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propoxy]-3,4-dihydro-2H-chromene-3-carboxylic acid is Cc1oc(-c2ccccc2)nc1CCCOc1ccc2c(c1)OC(C(C)(C)C)C(C(=O)O)C2.
What is the InChIKey of 2-tert-butyl-7-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propoxy]-3,4-dihydro-2H-chromene-3-carboxylic acid?
The InChIKey is IYFGRVWWUVLCTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO5/c1-17-22(28-25(32-17)18-9-6-5-7-10-18)11-8-14-31-20-13-12-19-15-21(26(29)30)24(27(2,3)4)33-23(19)16-20/h5-7,9-10,12-13,16,21,24H,8,11,14-15H2,1-4H3,(H,29,30).
What are the key properties of 2-tert-butyl-7-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propoxy]-3,4-dihydro-2H-chromene-3-carboxylic acid?
2-tert-butyl-7-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propoxy]-3,4-dihydro-2H-chromene-3-carboxylic acid has a molecular weight of 449.55 g/mol, XLogP of 5.71, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-7-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propoxy]-3,4-dihydro-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 69279615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).