5-(4-bromophenyl)-3-[4-[2-(6-octoxynaphthalen-2-yl)ethynyl]phenyl]-4,5-dihydro-1,2-oxazole

C35H34BrNO2 — CID 102172301

IUPAC5-(4-bromophenyl)-3-[4-[2-(6-octoxynaphthalen-2-yl)ethynyl]phenyl]-4,5-dihydro-1,2-oxazole
SMILESCCCCCCCCOc1ccc2cc(C#Cc3ccc(C4=NOC(c5ccc(Br)cc5)C4)cc3)ccc2c1
InChIInChI=1S/C35H34BrNO2/c1-2-3-4-5-6-7-22-38-33-21-18-30-23-27(12-15-31(30)24-33)9-8-26-10-13-28(14-11-26)34-25-35(39-37-34)29-16-19-32(36)20-17-29/h10-21,23-24,35H,2-7,22,25H2,1H3
InChIKeyDETXNCQPXVCTIS-UHFFFAOYSA-N
MW580.57 g/mol
LogP9.61
Rot. Bonds10

About 5-(4-bromophenyl)-3-[4-[2-(6-octoxynaphthalen-2-yl)ethynyl]phenyl]-4,5-dihydro-1,2-oxazole

5-(4-bromophenyl)-3-[4-[2-(6-octoxynaphthalen-2-yl)ethynyl]phenyl]-4,5-dihydro-1,2-oxazole (PubChem CID 102172301) has the molecular formula C35H34BrNO2 and a molecular weight of 580.57 g/mol. Its IUPAC name is 5-(4-bromophenyl)-3-[4-[2-(6-octoxynaphthalen-2-yl)ethynyl]phenyl]-4,5-dihydro-1,2-oxazole.

Molecular Properties

Compound Name5-(4-bromophenyl)-3-[4-[2-(6-octoxynaphthalen-2-yl)ethynyl]phenyl]-4,5-dihydro-1,2-oxazole
PubChem CID102172301
Molecular FormulaC35H34BrNO2
Molecular Weight580.57 g/mol
Exact Mass579.18
IUPAC Name5-(4-bromophenyl)-3-[4-[2-(6-octoxynaphthalen-2-yl)ethynyl]phenyl]-4,5-dihydro-1,2-oxazole
SMILESCCCCCCCCOc1ccc2cc(C#Cc3ccc(C4=NOC(c5ccc(Br)cc5)C4)cc3)ccc2c1
InChIInChI=1S/C35H34BrNO2/c1-2-3-4-5-6-7-22-38-33-21-18-30-23-27(12-15-31(30)24-33)9-8-26-10-13-28(14-11-26)34-25-35(39-37-34)29-16-19-32(36)20-17-29/h10-21,23-24,35H,2-7,22,25H2,1H3
InChIKeyDETXNCQPXVCTIS-UHFFFAOYSA-N
XLogP9.61
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.57
LogP ≤ 59.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-(4-bromophenyl)-3-[4-[2-(6-octoxynaphthalen-2-yl)ethynyl]phenyl]-4,5-dihydro-1,2-oxazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-octoxy-6-[2-(6-octoxynaphthalen-2-yl)ethynyl]naphthalene
CID 102591581
2-ethoxy-6-[2-[4-(4-hexoxyphenyl)phenyl]ethynyl]naphthalene
CID 19912563
2,6-bis[2-(4-heptoxyphenyl)ethynyl]naphthalene
CID 58721178
2-heptoxy-6-[2-(4-methoxyphenyl)ethynyl]naphthalene
CID 19912629
2-hexoxy-6-[2-(4-hexylphenyl)ethynyl]naphthalene
CID 19912559
2-heptoxy-6-[2-(4-heptylphenyl)ethynyl]naphthalene
CID 19912357
2-[2-(4-butylphenyl)ethynyl]-6-hexoxynaphthalene
CID 19912577
2-heptoxy-6-[2-(4-pentylphenyl)ethynyl]naphthalene
CID 19912485
2-[2-[4-(4-ethylcyclohexyl)phenyl]ethynyl]-6-pentoxynaphthalene
CID 19912664
2-butoxy-6-[2-(4-heptylphenyl)ethynyl]naphthalene
CID 19912302
1-[2,4-bis(4-bromophenyl)-3-(4-tetradecoxyphenyl)cyclobutyl]-4-tetradecoxybenzene
CID 100947550
1-dodecoxy-4-[2-(4-dodecoxyphenyl)ethynyl]benzene
CID 11827720

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-3-[4-[2-(6-octoxynaphthalen-2-yl)ethynyl]phenyl]-4,5-dihydro-1,2-oxazole?
The IUPAC name of 5-(4-bromophenyl)-3-[4-[2-(6-octoxynaphthalen-2-yl)ethynyl]phenyl]-4,5-dihydro-1,2-oxazole (CID 102172301) is 5-(4-bromophenyl)-3-[4-[2-(6-octoxynaphthalen-2-yl)ethynyl]phenyl]-4,5-dihydro-1,2-oxazole.
What is the SMILES notation for 5-(4-bromophenyl)-3-[4-[2-(6-octoxynaphthalen-2-yl)ethynyl]phenyl]-4,5-dihydro-1,2-oxazole?
The canonical SMILES for 5-(4-bromophenyl)-3-[4-[2-(6-octoxynaphthalen-2-yl)ethynyl]phenyl]-4,5-dihydro-1,2-oxazole is CCCCCCCCOc1ccc2cc(C#Cc3ccc(C4=NOC(c5ccc(Br)cc5)C4)cc3)ccc2c1.
What is the InChIKey of 5-(4-bromophenyl)-3-[4-[2-(6-octoxynaphthalen-2-yl)ethynyl]phenyl]-4,5-dihydro-1,2-oxazole?
The InChIKey is DETXNCQPXVCTIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34BrNO2/c1-2-3-4-5-6-7-22-38-33-21-18-30-23-27(12-15-31(30)24-33)9-8-26-10-13-28(14-11-26)34-25-35(39-37-34)29-16-19-32(36)20-17-29/h10-21,23-24,35H,2-7,22,25H2,1H3.
What are the key properties of 5-(4-bromophenyl)-3-[4-[2-(6-octoxynaphthalen-2-yl)ethynyl]phenyl]-4,5-dihydro-1,2-oxazole?
5-(4-bromophenyl)-3-[4-[2-(6-octoxynaphthalen-2-yl)ethynyl]phenyl]-4,5-dihydro-1,2-oxazole has a molecular weight of 580.57 g/mol, XLogP of 9.61, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-3-[4-[2-(6-octoxynaphthalen-2-yl)ethynyl]phenyl]-4,5-dihydro-1,2-oxazole is sourced from PubChem (CID 102172301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).