6-cyano-7-[4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid

C25H23N3O6 — CID 46701687

IUPAC6-cyano-7-[4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
SMILESCc1noc(C)c1CCNC(=O)c1ccc(Oc2cc3c(cc2C#N)C(C(=O)O)CCO3)cc1
InChIInChI=1S/C25H23N3O6/c1-14-19(15(2)34-28-14)7-9-27-24(29)16-3-5-18(6-4-16)33-22-12-23-21(11-17(22)13-26)20(25(30)31)8-10-32-23/h3-6,11-12,20H,7-10H2,1-2H3,(H,27,29)(H,30,31)
InChIKeyXRUYWEBLCYDBHY-UHFFFAOYSA-N
MW461.47 g/mol
LogP3.88
Rot. Bonds7

About 6-cyano-7-[4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid

6-cyano-7-[4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid (PubChem CID 46701687) has the molecular formula C25H23N3O6 and a molecular weight of 461.47 g/mol. Its IUPAC name is 6-cyano-7-[4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid.

Molecular Properties

Compound Name6-cyano-7-[4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
PubChem CID46701687
Molecular FormulaC25H23N3O6
Molecular Weight461.47 g/mol
Exact Mass461.16
IUPAC Name6-cyano-7-[4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
SMILESCc1noc(C)c1CCNC(=O)c1ccc(Oc2cc3c(cc2C#N)C(C(=O)O)CCO3)cc1
InChIInChI=1S/C25H23N3O6/c1-14-19(15(2)34-28-14)7-9-27-24(29)16-3-5-18(6-4-16)33-22-12-23-21(11-17(22)13-26)20(25(30)31)8-10-32-23/h3-6,11-12,20H,7-10H2,1-2H3,(H,27,29)(H,30,31)
InChIKeyXRUYWEBLCYDBHY-UHFFFAOYSA-N
XLogP3.88
TPSA134.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.47
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-ethyl-5-(5-ethyl-2-hydroxy-4-methoxyphenyl)-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide
CID 135749950
N-ethyl-5-(5-ethyl-4-hydroxy-2-methoxyphenyl)-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide
CID 135749951
trans-(1S,3S)-3-[4-[3-methyl-4-(phenylmethoxycarbonylaminomethyl)-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid
CID 166634606
[5-acetyloxy-4-[3-(ethylcarbamoyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-2-propan-2-ylphenyl] acetate
CID 90670148
3-[[3-(3-Cyano-4-propan-2-yloxyphenyl)-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methylamino]propanoic acid
CID 53234382
Tert-butyl 4-[[5-[4-[(3-cyanophenyl)methoxy]phenyl]-1,2-oxazol-3-yl]methylamino]piperidine-1-carboxylate
CID 164609844
5-isopropyl-N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]isoxazole-3-carboxamide
CID 72853193
N-benzyl-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-4-methoxybenzamide
CID 172452459
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-4-methoxy-N-(2-phenylethyl)benzamide
CID 172461879
5-[2,4-dihydroxy-5-(2-phenylethyl)phenyl]-N-ethyl-4-(4-methoxyphenyl)-1,2-oxazole-3-carboxamide
CID 136167247
N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-4,5,6,7-tetrahydro-1,2-benzisoxazole-3-carboxamide
CID 72908427
4-[[4-[[7-Propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butanoylamino]methyl]benzoic acid
CID 10238637

Frequently Asked Questions

What is the IUPAC name of 6-cyano-7-[4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
The IUPAC name of 6-cyano-7-[4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid (CID 46701687) is 6-cyano-7-[4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid.
What is the SMILES notation for 6-cyano-7-[4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
The canonical SMILES for 6-cyano-7-[4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid is Cc1noc(C)c1CCNC(=O)c1ccc(Oc2cc3c(cc2C#N)C(C(=O)O)CCO3)cc1.
What is the InChIKey of 6-cyano-7-[4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
The InChIKey is XRUYWEBLCYDBHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O6/c1-14-19(15(2)34-28-14)7-9-27-24(29)16-3-5-18(6-4-16)33-22-12-23-21(11-17(22)13-26)20(25(30)31)8-10-32-23/h3-6,11-12,20H,7-10H2,1-2H3,(H,27,29)(H,30,31).
What are the key properties of 6-cyano-7-[4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
6-cyano-7-[4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid has a molecular weight of 461.47 g/mol, XLogP of 3.88, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyano-7-[4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid is sourced from PubChem (CID 46701687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).