2-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-5,6-dihydrobenzo[b][1]benzoxepine-9-carboxylic acid

C29H24ClNO5 — CID 134215033

IUPAC2-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-5,6-dihydrobenzo[b][1]benzoxepine-9-carboxylic acid
SMILESCc1cccc(Cl)c1-c1noc(C2CC2)c1COc1ccc2c(c1)Oc1cc(C(=O)O)ccc1CC2
InChIInChI=1S/C29H24ClNO5/c1-16-3-2-4-23(30)26(16)27-22(28(36-31-27)19-8-9-19)15-34-21-12-11-18-6-5-17-7-10-20(29(32)33)13-24(17)35-25(18)14-21/h2-4,7,10-14,19H,5-6,8-9,15H2,1H3,(H,32,33)
InChIKeyNTHZGGGRPYLJJW-UHFFFAOYSA-N
MW501.97 g/mol
LogP7.35
Rot. Bonds6

About 2-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-5,6-dihydrobenzo[b][1]benzoxepine-9-carboxylic acid

2-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-5,6-dihydrobenzo[b][1]benzoxepine-9-carboxylic acid (PubChem CID 134215033) has the molecular formula C29H24ClNO5 and a molecular weight of 501.97 g/mol. Its IUPAC name is 2-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-5,6-dihydrobenzo[b][1]benzoxepine-9-carboxylic acid.

Molecular Properties

Compound Name2-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-5,6-dihydrobenzo[b][1]benzoxepine-9-carboxylic acid
PubChem CID134215033
Molecular FormulaC29H24ClNO5
Molecular Weight501.97 g/mol
Exact Mass501.13
IUPAC Name2-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-5,6-dihydrobenzo[b][1]benzoxepine-9-carboxylic acid
SMILESCc1cccc(Cl)c1-c1noc(C2CC2)c1COc1ccc2c(c1)Oc1cc(C(=O)O)ccc1CC2
InChIInChI=1S/C29H24ClNO5/c1-16-3-2-4-23(30)26(16)27-22(28(36-31-27)19-8-9-19)15-34-21-12-11-18-6-5-17-7-10-20(29(32)33)13-24(17)35-25(18)14-21/h2-4,7,10-14,19H,5-6,8-9,15H2,1H3,(H,32,33)
InChIKeyNTHZGGGRPYLJJW-UHFFFAOYSA-N
XLogP7.35
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.97
LogP ≤ 57.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-5,6-dihydrobenzo[b][1]benzoxepine-9-carboxylic acid with MolForge

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Related Compounds

8-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-10,10-dioxophenoxathiine-3-carboxylic acid
CID 134215065
3-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-5,5-dioxo-6H-[1,4]benzoxathiepino[2,3-c]pyridine-9-carboxylic acid
CID 134215048
3-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-5,5,11-trioxo-6H-benzo[c][1]benzothiepine-9-carboxylic acid
CID 134215049
(5S)-5-cyclopropyl-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-5,6-dihydro-[1]benzoxepino[3,2-b]pyridine-9-carboxylic acid
CID 138701752
3-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-5,6-dihydro-[1]benzoxepino[3,2-b]pyridine-9-sulfonamide
CID 134215075
3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-4-fluoro-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-9-carboxylic acid
CID 134218284
4-[(2S)-2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid
CID 171744983
3-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]-5-methylbenzoic acid
CID 135358886
ethyl 2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-2,3-dihydro-1-benzofuran-5-carboxylate
CID 130319438
3-[[3-(2-chloro-4-fluoro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-5,6-dihydro-[1]benzoxepino[3,2-b]pyridine-9-carboxylic acid;3-[[3-(2-chloro-4-fluoro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]spiro[6H-[1]benzoxepino[3,2-b]pyridine-5,1'-cyclopropane]-9-carboxylic acid;3-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-5,5-dimethyl-6H-[1]benzoxepino[3,2-b]pyridine-9-carboxylic acid;3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-5,5-dimethyl-6H-[1]benzoxepino[3,2-b]pyridine-9-carboxylic acid;3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]spiro[6H-[1]benzoxepino[3,2-b]pyridine-5,1'-cyclopropane]-9-carboxylic acid
CID 159572525
bis(3-[3-[2-chloro-4-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxycyclobutyl]-4-methylbenzoic acid);bis(3-[3-[2-chloro-4-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxycyclobutyl]-5-methylbenzoic acid);bis(5-[3-[2-chloro-4-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxycyclobutyl]-2-methylbenzoic acid)
CID 161363485
4-[4-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-4-hydroxypiperidin-1-yl]benzoic acid
CID 121427664

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-5,6-dihydrobenzo[b][1]benzoxepine-9-carboxylic acid?
The IUPAC name of 2-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-5,6-dihydrobenzo[b][1]benzoxepine-9-carboxylic acid (CID 134215033) is 2-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-5,6-dihydrobenzo[b][1]benzoxepine-9-carboxylic acid.
What is the SMILES notation for 2-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-5,6-dihydrobenzo[b][1]benzoxepine-9-carboxylic acid?
The canonical SMILES for 2-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-5,6-dihydrobenzo[b][1]benzoxepine-9-carboxylic acid is Cc1cccc(Cl)c1-c1noc(C2CC2)c1COc1ccc2c(c1)Oc1cc(C(=O)O)ccc1CC2.
What is the InChIKey of 2-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-5,6-dihydrobenzo[b][1]benzoxepine-9-carboxylic acid?
The InChIKey is NTHZGGGRPYLJJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClNO5/c1-16-3-2-4-23(30)26(16)27-22(28(36-31-27)19-8-9-19)15-34-21-12-11-18-6-5-17-7-10-20(29(32)33)13-24(17)35-25(18)14-21/h2-4,7,10-14,19H,5-6,8-9,15H2,1H3,(H,32,33).
What are the key properties of 2-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-5,6-dihydrobenzo[b][1]benzoxepine-9-carboxylic acid?
2-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-5,6-dihydrobenzo[b][1]benzoxepine-9-carboxylic acid has a molecular weight of 501.97 g/mol, XLogP of 7.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-5,6-dihydrobenzo[b][1]benzoxepine-9-carboxylic acid is sourced from PubChem (CID 134215033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).