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

C25H26BrNO5 — CID 69279606

IUPAC7-[[2-(4-bromophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]-2-tert-butyl-3,4-dihydro-2H-chromene-3-carboxylic acid
SMILESCc1oc(-c2ccc(Br)cc2)nc1COc1ccc2c(c1)OC(C(C)(C)C)C(C(=O)O)C2
InChIInChI=1S/C25H26BrNO5/c1-14-20(27-23(31-14)15-5-8-17(26)9-6-15)13-30-18-10-7-16-11-19(24(28)29)22(25(2,3)4)32-21(16)12-18/h5-10,12,19,22H,11,13H2,1-4H3,(H,28,29)
InChIKeyPFXLUQIRNKVRAZ-UHFFFAOYSA-N
MW500.39 g/mol
LogP6.04
Rot. Bonds5

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

7-[[2-(4-bromophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]-2-tert-butyl-3,4-dihydro-2H-chromene-3-carboxylic acid (PubChem CID 69279606) has the molecular formula C25H26BrNO5 and a molecular weight of 500.39 g/mol. Its IUPAC name is 7-[[2-(4-bromophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]-2-tert-butyl-3,4-dihydro-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name7-[[2-(4-bromophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]-2-tert-butyl-3,4-dihydro-2H-chromene-3-carboxylic acid
PubChem CID69279606
Molecular FormulaC25H26BrNO5
Molecular Weight500.39 g/mol
Exact Mass499.10
IUPAC Name7-[[2-(4-bromophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]-2-tert-butyl-3,4-dihydro-2H-chromene-3-carboxylic acid
SMILESCc1oc(-c2ccc(Br)cc2)nc1COc1ccc2c(c1)OC(C(C)(C)C)C(C(=O)O)C2
InChIInChI=1S/C25H26BrNO5/c1-14-20(27-23(31-14)15-5-8-17(26)9-6-15)13-30-18-10-7-16-11-19(24(28)29)22(25(2,3)4)32-21(16)12-18/h5-10,12,19,22H,11,13H2,1-4H3,(H,28,29)
InChIKeyPFXLUQIRNKVRAZ-UHFFFAOYSA-N
XLogP6.04
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.39
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
7-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]-N-methylsulfonyl-3,4-dihydro-2H-chromene-3-carboxamide
CID 69279617
3-[5-[[2-(4-bromophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]indol-1-yl]propanoic acid
CID 11487863
7-[2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 11669684
(3S)-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-2H-chromene-3-carboxylic acid;sulfane
CID 159613387
N-(benzenesulfonyl)-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-2H-chromene-3-carboxamide;7-[[2-(4-bromophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]-3,4-dihydro-2H-chromene-3-carboxylic acid;7-[2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-2H-chromene-3-carboxylic acid;bis(7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-2H-chromene-3-carboxylic acid);7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-N-methylsulfonyl-3,4-dihydro-2H-chromene-3-carboxamide;7-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]-3,4-dihydro-2H-chromene-3-carboxylic acid;7-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propoxy]-3,4-dihydro-2H-chromene-3-carboxylic acid;7-[2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 157483494
4-[5-methyl-4-[(3-methylphenoxy)methyl]-1,3-oxazol-2-yl]benzoic acid
CID 53213294
1-[(3R)-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-2H-chromen-3-yl]ethanone
CID 59832108
tert-butyl N-[[2-(4-bromophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]carbamate
CID 169336984
7-bromo-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 22638867
methyl 7-[2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]-2-oxo-3,4-dihydrochromene-3-carboxylate
CID 25148014
(2R,3R)-7-methoxy-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 125449537

Frequently Asked Questions

What is the IUPAC name of 7-[[2-(4-bromophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]-2-tert-butyl-3,4-dihydro-2H-chromene-3-carboxylic acid?
The IUPAC name of 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) is 7-[[2-(4-bromophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]-2-tert-butyl-3,4-dihydro-2H-chromene-3-carboxylic acid.
What is the SMILES notation for 7-[[2-(4-bromophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]-2-tert-butyl-3,4-dihydro-2H-chromene-3-carboxylic acid?
The canonical SMILES for 7-[[2-(4-bromophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]-2-tert-butyl-3,4-dihydro-2H-chromene-3-carboxylic acid is Cc1oc(-c2ccc(Br)cc2)nc1COc1ccc2c(c1)OC(C(C)(C)C)C(C(=O)O)C2.
What is the InChIKey of 7-[[2-(4-bromophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]-2-tert-butyl-3,4-dihydro-2H-chromene-3-carboxylic acid?
The InChIKey is PFXLUQIRNKVRAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BrNO5/c1-14-20(27-23(31-14)15-5-8-17(26)9-6-15)13-30-18-10-7-16-11-19(24(28)29)22(25(2,3)4)32-21(16)12-18/h5-10,12,19,22H,11,13H2,1-4H3,(H,28,29).
What are the key properties of 7-[[2-(4-bromophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]-2-tert-butyl-3,4-dihydro-2H-chromene-3-carboxylic acid?
7-[[2-(4-bromophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]-2-tert-butyl-3,4-dihydro-2H-chromene-3-carboxylic acid has a molecular weight of 500.39 g/mol, XLogP of 6.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[2-(4-bromophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]-2-tert-butyl-3,4-dihydro-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 69279606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).