7-[4-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]-1-(4-methoxyphenoxy)carbonylazepane-2-carboxylic acid

C28H32N2O7 — CID 21051427

IUPAC7-[4-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]-1-(4-methoxyphenoxy)carbonylazepane-2-carboxylic acid
SMILESCOc1ccc(OC(=O)N2C(C(=O)O)CCCCC2c2ccc(OCCc3nc(C)oc3C)cc2)cc1
InChIInChI=1S/C28H32N2O7/c1-18-24(29-19(2)36-18)16-17-35-22-10-8-20(9-11-22)25-6-4-5-7-26(27(31)32)30(25)28(33)37-23-14-12-21(34-3)13-15-23/h8-15,25-26H,4-7,16-17H2,1-3H3,(H,31,32)
InChIKeyGONRULYERMMWBD-UHFFFAOYSA-N
MW508.57 g/mol
LogP5.49
Rot. Bonds8

About 7-[4-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]-1-(4-methoxyphenoxy)carbonylazepane-2-carboxylic acid

7-[4-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]-1-(4-methoxyphenoxy)carbonylazepane-2-carboxylic acid (PubChem CID 21051427) has the molecular formula C28H32N2O7 and a molecular weight of 508.57 g/mol. Its IUPAC name is 7-[4-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]-1-(4-methoxyphenoxy)carbonylazepane-2-carboxylic acid.

Molecular Properties

Compound Name7-[4-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]-1-(4-methoxyphenoxy)carbonylazepane-2-carboxylic acid
PubChem CID21051427
Molecular FormulaC28H32N2O7
Molecular Weight508.57 g/mol
Exact Mass508.22
IUPAC Name7-[4-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]-1-(4-methoxyphenoxy)carbonylazepane-2-carboxylic acid
SMILESCOc1ccc(OC(=O)N2C(C(=O)O)CCCCC2c2ccc(OCCc3nc(C)oc3C)cc2)cc1
InChIInChI=1S/C28H32N2O7/c1-18-24(29-19(2)36-18)16-17-35-22-10-8-20(9-11-22)25-6-4-5-7-26(27(31)32)30(25)28(33)37-23-14-12-21(34-3)13-15-23/h8-15,25-26H,4-7,16-17H2,1-3H3,(H,31,32)
InChIKeyGONRULYERMMWBD-UHFFFAOYSA-N
XLogP5.49
TPSA111.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.57
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S,7S)-1-(4-methoxyphenoxy)carbonyl-7-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]azepane-2-carboxylic acid
CID 58693750
(4-methoxyphenyl) (2S,5R)-2-[4-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]-5-methylpyrrolidine-1-carboxylate
CID 58697795
(2S,5S)-1-(4-methoxyphenoxy)carbonyl-5-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]pyrrolidine-2-carboxylic acid
CID 59835721
(4-methoxyphenyl) 2-[4-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]-7-methyl-2,3,6,7-tetrahydroazepine-1-carboxylate
CID 21051411
(2R,5R)-5-[4-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]-1-[(4-phenoxyphenyl)methyl]pyrrolidine-2-carboxylic acid;methane
CID 160923024
2,5-dimethyl-4-[2-[4-[(2S,5R)-5-methylpyrrolidin-2-yl]phenoxy]ethyl]-1,3-oxazole
CID 58697819
methyl (3S,5R)-5-[[4-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidine-3-carboxylate
CID 163668114
1-[[3-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]piperidine-2-carboxylic acid
CID 69172262
(3S)-7-[2-[2-[(Z)-1-cyclopentylprop-1-en-2-yl]-5-methyl-1,3-oxazol-4-yl]ethoxy]-2-[(2E,4E)-hexa-2,4-dienoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 54672148
1-O-tert-butyl 2-O-methyl (2R,5S)-5-(4-methoxyphenyl)pyrrolidine-1,2-dicarboxylate
CID 98010212
(2R,6S)-6-(4-methoxyphenyl)-1-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-2-carbonyl)piperidine-2-carboxylic acid
CID 167845148
(2R)-2-[(4-methoxyphenoxy)carbonyl-[(1S)-1-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]amino]propanoic acid
CID 59899339

Frequently Asked Questions

What is the IUPAC name of 7-[4-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]-1-(4-methoxyphenoxy)carbonylazepane-2-carboxylic acid?
The IUPAC name of 7-[4-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]-1-(4-methoxyphenoxy)carbonylazepane-2-carboxylic acid (CID 21051427) is 7-[4-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]-1-(4-methoxyphenoxy)carbonylazepane-2-carboxylic acid.
What is the SMILES notation for 7-[4-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]-1-(4-methoxyphenoxy)carbonylazepane-2-carboxylic acid?
The canonical SMILES for 7-[4-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]-1-(4-methoxyphenoxy)carbonylazepane-2-carboxylic acid is COc1ccc(OC(=O)N2C(C(=O)O)CCCCC2c2ccc(OCCc3nc(C)oc3C)cc2)cc1.
What is the InChIKey of 7-[4-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]-1-(4-methoxyphenoxy)carbonylazepane-2-carboxylic acid?
The InChIKey is GONRULYERMMWBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O7/c1-18-24(29-19(2)36-18)16-17-35-22-10-8-20(9-11-22)25-6-4-5-7-26(27(31)32)30(25)28(33)37-23-14-12-21(34-3)13-15-23/h8-15,25-26H,4-7,16-17H2,1-3H3,(H,31,32).
What are the key properties of 7-[4-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]-1-(4-methoxyphenoxy)carbonylazepane-2-carboxylic acid?
7-[4-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]-1-(4-methoxyphenoxy)carbonylazepane-2-carboxylic acid has a molecular weight of 508.57 g/mol, XLogP of 5.49, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]-1-(4-methoxyphenoxy)carbonylazepane-2-carboxylic acid is sourced from PubChem (CID 21051427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).