2-[5,5-bis[3-chloro-5-(4,5-dihydro-1,3-oxazol-2-yl)-4-methoxyphenyl]pent-4-enyl]-4,5-dihydro-1,3-oxazole

C28H29Cl2N3O5 — CID 59116728

IUPAC2-[5,5-bis[3-chloro-5-(4,5-dihydro-1,3-oxazol-2-yl)-4-methoxyphenyl]pent-4-enyl]-4,5-dihydro-1,3-oxazole
SMILESCOc1c(Cl)cc(C(=CCCCC2=NCCO2)c2cc(Cl)c(OC)c(C3=NCCO3)c2)cc1C1=NCCO1
InChIInChI=1S/C28H29Cl2N3O5/c1-34-25-20(27-32-8-11-37-27)13-17(15-22(25)29)19(5-3-4-6-24-31-7-10-36-24)18-14-21(28-33-9-12-38-28)26(35-2)23(30)16-18/h5,13-16H,3-4,6-12H2,1-2H3
InChIKeyDYMCWIXLOUCNAI-UHFFFAOYSA-N
MW558.46 g/mol
LogP5.59
Rot. Bonds10

About 2-[5,5-bis[3-chloro-5-(4,5-dihydro-1,3-oxazol-2-yl)-4-methoxyphenyl]pent-4-enyl]-4,5-dihydro-1,3-oxazole

2-[5,5-bis[3-chloro-5-(4,5-dihydro-1,3-oxazol-2-yl)-4-methoxyphenyl]pent-4-enyl]-4,5-dihydro-1,3-oxazole (PubChem CID 59116728) has the molecular formula C28H29Cl2N3O5 and a molecular weight of 558.46 g/mol. Its IUPAC name is 2-[5,5-bis[3-chloro-5-(4,5-dihydro-1,3-oxazol-2-yl)-4-methoxyphenyl]pent-4-enyl]-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name2-[5,5-bis[3-chloro-5-(4,5-dihydro-1,3-oxazol-2-yl)-4-methoxyphenyl]pent-4-enyl]-4,5-dihydro-1,3-oxazole
PubChem CID59116728
Molecular FormulaC28H29Cl2N3O5
Molecular Weight558.46 g/mol
Exact Mass557.15
IUPAC Name2-[5,5-bis[3-chloro-5-(4,5-dihydro-1,3-oxazol-2-yl)-4-methoxyphenyl]pent-4-enyl]-4,5-dihydro-1,3-oxazole
SMILESCOc1c(Cl)cc(C(=CCCCC2=NCCO2)c2cc(Cl)c(OC)c(C3=NCCO3)c2)cc1C1=NCCO1
InChIInChI=1S/C28H29Cl2N3O5/c1-34-25-20(27-32-8-11-37-27)13-17(15-22(25)29)19(5-3-4-6-24-31-7-10-36-24)18-14-21(28-33-9-12-38-28)26(35-2)23(30)16-18/h5,13-16H,3-4,6-12H2,1-2H3
InChIKeyDYMCWIXLOUCNAI-UHFFFAOYSA-N
XLogP5.59
TPSA83.23 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.46
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[5,5-bis[3-chloro-5-(4,5-dihydro-1,3-oxazol-2-yl)-4-methoxyphenyl]pent-4-enyl]-4,5-dihydro-1,3-oxazole with MolForge

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Launch Full Analysis

Related Compounds

2-[3-chloro-5-(3,3-dichloroprop-2-enoxy)-2-methoxyphenyl]-4,5-dihydro-1,3-oxazole
CID 141105448
6,6-bis[3-chloro-5-(hydroxymethyl)-4-methoxyphenyl]hex-5-en-1-ol
CID 3009431
2-(5-chloro-2-methoxyphenyl)-4,5-dihydro-1,3-oxazole
CID 12786641
1-(3-chloro-4-methoxyphenyl)-2-(4,5-dihydro-1,3-oxazol-2-yl)ethanone
CID 116826272
3-chloro-5-[(Z)-1-[3-chloro-5-(hydroxymethyl)-4-methoxyphenyl]-5-(2-ethyl-1,3-dioxolan-2-yl)pent-1-enyl]-2-methoxybenzaldehyde
CID 5470674
2-(2,3,4-trimethoxyphenyl)-4,5-dihydro-1,3-oxazole
CID 160797416
methyl 3-chloro-5-[1-(3-chloro-4-methoxy-5-methoxycarbonylphenyl)-6-methylsulfanyl-6-oxohex-1-enyl]-2-methoxybenzoate
CID 503137
methyl 5-[(Z)-1-(3-chloro-4-methoxy-5-methoxycarbonylphenyl)-6-methoxy-6-oxohex-1-enyl]-2-methoxy-3-methylbenzoate
CID 5327756
5-(4,5-dihydro-1,3-oxazol-2-yl)pentyl acetate
CID 102249128
1-(5-chloro-2-methoxyphenyl)-2-(4,5-dihydro-1,3-oxazol-2-yl)ethanone
CID 116826274
5-(4,5-dihydro-1,3-oxazol-2-yl)pentyl 2-bromo-2-methylpropanoate
CID 158341290
2-[(9Z,13Z)-heptadeca-9,13-dienyl]-4,5-dihydro-1,3-oxazole
CID 101452817

Frequently Asked Questions

What is the IUPAC name of 2-[5,5-bis[3-chloro-5-(4,5-dihydro-1,3-oxazol-2-yl)-4-methoxyphenyl]pent-4-enyl]-4,5-dihydro-1,3-oxazole?
The IUPAC name of 2-[5,5-bis[3-chloro-5-(4,5-dihydro-1,3-oxazol-2-yl)-4-methoxyphenyl]pent-4-enyl]-4,5-dihydro-1,3-oxazole (CID 59116728) is 2-[5,5-bis[3-chloro-5-(4,5-dihydro-1,3-oxazol-2-yl)-4-methoxyphenyl]pent-4-enyl]-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for 2-[5,5-bis[3-chloro-5-(4,5-dihydro-1,3-oxazol-2-yl)-4-methoxyphenyl]pent-4-enyl]-4,5-dihydro-1,3-oxazole?
The canonical SMILES for 2-[5,5-bis[3-chloro-5-(4,5-dihydro-1,3-oxazol-2-yl)-4-methoxyphenyl]pent-4-enyl]-4,5-dihydro-1,3-oxazole is COc1c(Cl)cc(C(=CCCCC2=NCCO2)c2cc(Cl)c(OC)c(C3=NCCO3)c2)cc1C1=NCCO1.
What is the InChIKey of 2-[5,5-bis[3-chloro-5-(4,5-dihydro-1,3-oxazol-2-yl)-4-methoxyphenyl]pent-4-enyl]-4,5-dihydro-1,3-oxazole?
The InChIKey is DYMCWIXLOUCNAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29Cl2N3O5/c1-34-25-20(27-32-8-11-37-27)13-17(15-22(25)29)19(5-3-4-6-24-31-7-10-36-24)18-14-21(28-33-9-12-38-28)26(35-2)23(30)16-18/h5,13-16H,3-4,6-12H2,1-2H3.
What are the key properties of 2-[5,5-bis[3-chloro-5-(4,5-dihydro-1,3-oxazol-2-yl)-4-methoxyphenyl]pent-4-enyl]-4,5-dihydro-1,3-oxazole?
2-[5,5-bis[3-chloro-5-(4,5-dihydro-1,3-oxazol-2-yl)-4-methoxyphenyl]pent-4-enyl]-4,5-dihydro-1,3-oxazole has a molecular weight of 558.46 g/mol, XLogP of 5.59, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5,5-bis[3-chloro-5-(4,5-dihydro-1,3-oxazol-2-yl)-4-methoxyphenyl]pent-4-enyl]-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 59116728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).