3-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]-5-(piperidin-4-ylamino)benzoic acid;hydrochloride

About 3-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]-5-(piperidin-4-ylamino)benzoic acid;hydrochloride

3-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]-5-(piperidin-4-ylamino)benzoic acid;hydrochloride (PubChem CID 135358534) has the molecular formula C33H29Cl4N3O4 and a molecular weight of 673.42 g/mol. Its IUPAC name is 3-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]-5-(piperidin-4-ylamino)benzoic acid;hydrochloride.

Molecular Properties

Compound Name	3-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]-5-(piperidin-4-ylamino)benzoic acid;hydrochloride
PubChem CID	135358534
Molecular Formula	C33H29Cl4N3O4
Molecular Weight	673.42 g/mol
Exact Mass	671.09
IUPAC Name	3-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]-5-(piperidin-4-ylamino)benzoic acid;hydrochloride
SMILES	Cl.O=C(O)c1cc(C#Cc2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2Cl)cc(NC2CCNCC2)c1
InChI	InChI=1S/C33H28Cl3N3O4.ClH/c34-27-2-1-3-28(35)30(27)31-26(32(43-39-31)21-6-7-21)18-42-25-9-8-20(29(36)17-25)5-4-19-14-22(33(40)41)16-24(15-19)38-23-10-12-37-13-11-23;/h1-3,8-9,14-17,21,23,37-38H,6-7,10-13,18H2,(H,40,41);1H
InChIKey	SOFZRHILLZDLOG-UHFFFAOYSA-N
XLogP	8.44
TPSA	96.62 Å²
H-Bond Donors	3
H-Bond Acceptors	6
Rotatable Bonds	8
Heavy Atoms	44
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.42
LogP ≤ 5	8.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]-5-(piperidin-4-ylamino)benzoic acid;hydrochloride?

The IUPAC name of 3-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]-5-(piperidin-4-ylamino)benzoic acid;hydrochloride (CID 135358534) is 3-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]-5-(piperidin-4-ylamino)benzoic acid;hydrochloride.

What is the SMILES notation for 3-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]-5-(piperidin-4-ylamino)benzoic acid;hydrochloride?

The canonical SMILES for 3-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]-5-(piperidin-4-ylamino)benzoic acid;hydrochloride is Cl.O=C(O)c1cc(C#Cc2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2Cl)cc(NC2CCNCC2)c1.

What is the InChIKey of 3-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]-5-(piperidin-4-ylamino)benzoic acid;hydrochloride?

The InChIKey is SOFZRHILLZDLOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28Cl3N3O4.ClH/c34-27-2-1-3-28(35)30(27)31-26(32(43-39-31)21-6-7-21)18-42-25-9-8-20(29(36)17-25)5-4-19-14-22(33(40)41)16-24(15-19)38-23-10-12-37-13-11-23;/h1-3,8-9,14-17,21,23,37-38H,6-7,10-13,18H2,(H,40,41);1H.

What are the key properties of 3-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]-5-(piperidin-4-ylamino)benzoic acid;hydrochloride?

3-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]-5-(piperidin-4-ylamino)benzoic acid;hydrochloride has a molecular weight of 673.42 g/mol, XLogP of 8.44, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]-5-(piperidin-4-ylamino)benzoic acid;hydrochloride is sourced from PubChem (CID 135358534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).