2-[1-[4-[4-[4-[5-(3,4-dichlorophenyl)-5-hydroxypentyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]acetic acid

C32H31Cl2NO4 — CID 66578381

IUPAC2-[1-[4-[4-[4-[5-(3,4-dichlorophenyl)-5-hydroxypentyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]acetic acid
SMILESCc1noc(-c2ccc(-c3ccc(C4(CC(=O)O)CC4)cc3)cc2)c1CCCCC(O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C32H31Cl2NO4/c1-20-26(4-2-3-5-29(36)24-12-15-27(33)28(34)18-24)31(39-35-20)23-8-6-21(7-9-23)22-10-13-25(14-11-22)32(16-17-32)19-30(37)38/h6-15,18,29,36H,2-5,16-17,19H2,1H3,(H,37,38)
InChIKeyLEVKXVOCZQLCQB-UHFFFAOYSA-N
MW564.51 g/mol
LogP8.58
Rot. Bonds11

About 2-[1-[4-[4-[4-[5-(3,4-dichlorophenyl)-5-hydroxypentyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]acetic acid

2-[1-[4-[4-[4-[5-(3,4-dichlorophenyl)-5-hydroxypentyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]acetic acid (PubChem CID 66578381) has the molecular formula C32H31Cl2NO4 and a molecular weight of 564.51 g/mol. Its IUPAC name is 2-[1-[4-[4-[4-[5-(3,4-dichlorophenyl)-5-hydroxypentyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-[4-[4-[4-[5-(3,4-dichlorophenyl)-5-hydroxypentyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]acetic acid
PubChem CID66578381
Molecular FormulaC32H31Cl2NO4
Molecular Weight564.51 g/mol
Exact Mass563.16
IUPAC Name2-[1-[4-[4-[4-[5-(3,4-dichlorophenyl)-5-hydroxypentyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]acetic acid
SMILESCc1noc(-c2ccc(-c3ccc(C4(CC(=O)O)CC4)cc3)cc2)c1CCCCC(O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C32H31Cl2NO4/c1-20-26(4-2-3-5-29(36)24-12-15-27(33)28(34)18-24)31(39-35-20)23-8-6-21(7-9-23)22-10-13-25(14-11-22)32(16-17-32)19-30(37)38/h6-15,18,29,36H,2-5,16-17,19H2,1H3,(H,37,38)
InChIKeyLEVKXVOCZQLCQB-UHFFFAOYSA-N
XLogP8.58
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.51
LogP ≤ 58.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[4-[4-[5-(3,4-dichlorophenyl)-5-hydroxypentyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]acetic acid?
The IUPAC name of 2-[1-[4-[4-[4-[5-(3,4-dichlorophenyl)-5-hydroxypentyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]acetic acid (CID 66578381) is 2-[1-[4-[4-[4-[5-(3,4-dichlorophenyl)-5-hydroxypentyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-[4-[4-[4-[5-(3,4-dichlorophenyl)-5-hydroxypentyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-[4-[4-[4-[5-(3,4-dichlorophenyl)-5-hydroxypentyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]acetic acid is Cc1noc(-c2ccc(-c3ccc(C4(CC(=O)O)CC4)cc3)cc2)c1CCCCC(O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-[1-[4-[4-[4-[5-(3,4-dichlorophenyl)-5-hydroxypentyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]acetic acid?
The InChIKey is LEVKXVOCZQLCQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31Cl2NO4/c1-20-26(4-2-3-5-29(36)24-12-15-27(33)28(34)18-24)31(39-35-20)23-8-6-21(7-9-23)22-10-13-25(14-11-22)32(16-17-32)19-30(37)38/h6-15,18,29,36H,2-5,16-17,19H2,1H3,(H,37,38).
What are the key properties of 2-[1-[4-[4-[4-[5-(3,4-dichlorophenyl)-5-hydroxypentyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]acetic acid?
2-[1-[4-[4-[4-[5-(3,4-dichlorophenyl)-5-hydroxypentyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]acetic acid has a molecular weight of 564.51 g/mol, XLogP of 8.58, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[4-[4-[5-(3,4-dichlorophenyl)-5-hydroxypentyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]acetic acid is sourced from PubChem (CID 66578381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).