[6-[5-(4-chlorophenyl)-3-ethoxy-4-(triazol-1-yl)furan-2-yl]cyclohexa-2,4-dien-1-ylidene]methanone

C21H16ClN3O3 — CID 88720650

IUPAC[6-[5-(4-chlorophenyl)-3-ethoxy-4-(triazol-1-yl)furan-2-yl]cyclohexa-2,4-dien-1-ylidene]methanone
SMILESCCOc1c(C2C=CC=CC2=C=O)oc(-c2ccc(Cl)cc2)c1-n1ccnn1
InChIInChI=1S/C21H16ClN3O3/c1-2-27-21-18(25-12-11-23-24-25)19(14-7-9-16(22)10-8-14)28-20(21)17-6-4-3-5-15(17)13-26/h3-12,17H,2H2,1H3
InChIKeyDHENDXKTLSDIJO-UHFFFAOYSA-N
MW393.83 g/mol
LogP4.55
Rot. Bonds5

About [6-[5-(4-chlorophenyl)-3-ethoxy-4-(triazol-1-yl)furan-2-yl]cyclohexa-2,4-dien-1-ylidene]methanone

[6-[5-(4-chlorophenyl)-3-ethoxy-4-(triazol-1-yl)furan-2-yl]cyclohexa-2,4-dien-1-ylidene]methanone (PubChem CID 88720650) has the molecular formula C21H16ClN3O3 and a molecular weight of 393.83 g/mol. Its IUPAC name is [6-[5-(4-chlorophenyl)-3-ethoxy-4-(triazol-1-yl)furan-2-yl]cyclohexa-2,4-dien-1-ylidene]methanone.

Molecular Properties

Compound Name[6-[5-(4-chlorophenyl)-3-ethoxy-4-(triazol-1-yl)furan-2-yl]cyclohexa-2,4-dien-1-ylidene]methanone
PubChem CID88720650
Molecular FormulaC21H16ClN3O3
Molecular Weight393.83 g/mol
Exact Mass393.09
IUPAC Name[6-[5-(4-chlorophenyl)-3-ethoxy-4-(triazol-1-yl)furan-2-yl]cyclohexa-2,4-dien-1-ylidene]methanone
SMILESCCOc1c(C2C=CC=CC2=C=O)oc(-c2ccc(Cl)cc2)c1-n1ccnn1
InChIInChI=1S/C21H16ClN3O3/c1-2-27-21-18(25-12-11-23-24-25)19(14-7-9-16(22)10-8-14)28-20(21)17-6-4-3-5-15(17)13-26/h3-12,17H,2H2,1H3
InChIKeyDHENDXKTLSDIJO-UHFFFAOYSA-N
XLogP4.55
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.83
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6-[5-(4-chlorophenyl)-3-ethoxy-4-(triazol-1-yl)furan-2-yl]cyclohexa-2,4-dien-1-ylidene]methanone?
The IUPAC name of [6-[5-(4-chlorophenyl)-3-ethoxy-4-(triazol-1-yl)furan-2-yl]cyclohexa-2,4-dien-1-ylidene]methanone (CID 88720650) is [6-[5-(4-chlorophenyl)-3-ethoxy-4-(triazol-1-yl)furan-2-yl]cyclohexa-2,4-dien-1-ylidene]methanone.
What is the SMILES notation for [6-[5-(4-chlorophenyl)-3-ethoxy-4-(triazol-1-yl)furan-2-yl]cyclohexa-2,4-dien-1-ylidene]methanone?
The canonical SMILES for [6-[5-(4-chlorophenyl)-3-ethoxy-4-(triazol-1-yl)furan-2-yl]cyclohexa-2,4-dien-1-ylidene]methanone is CCOc1c(C2C=CC=CC2=C=O)oc(-c2ccc(Cl)cc2)c1-n1ccnn1.
What is the InChIKey of [6-[5-(4-chlorophenyl)-3-ethoxy-4-(triazol-1-yl)furan-2-yl]cyclohexa-2,4-dien-1-ylidene]methanone?
The InChIKey is DHENDXKTLSDIJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3O3/c1-2-27-21-18(25-12-11-23-24-25)19(14-7-9-16(22)10-8-14)28-20(21)17-6-4-3-5-15(17)13-26/h3-12,17H,2H2,1H3.
What are the key properties of [6-[5-(4-chlorophenyl)-3-ethoxy-4-(triazol-1-yl)furan-2-yl]cyclohexa-2,4-dien-1-ylidene]methanone?
[6-[5-(4-chlorophenyl)-3-ethoxy-4-(triazol-1-yl)furan-2-yl]cyclohexa-2,4-dien-1-ylidene]methanone has a molecular weight of 393.83 g/mol, XLogP of 4.55, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[5-(4-chlorophenyl)-3-ethoxy-4-(triazol-1-yl)furan-2-yl]cyclohexa-2,4-dien-1-ylidene]methanone is sourced from PubChem (CID 88720650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).