1-[5-(2-chlorophenyl)furan-2-yl]-3-(3-phenyl-2,1-benzoxazol-5-yl)prop-2-en-1-one

C26H16ClNO3 — CID 4709596

IUPAC1-[5-(2-chlorophenyl)furan-2-yl]-3-(3-phenyl-2,1-benzoxazol-5-yl)prop-2-en-1-one
SMILESO=C(C=Cc1ccc2noc(-c3ccccc3)c2c1)c1ccc(-c2ccccc2Cl)o1
InChIInChI=1S/C26H16ClNO3/c27-21-9-5-4-8-19(21)24-14-15-25(30-24)23(29)13-11-17-10-12-22-20(16-17)26(31-28-22)18-6-2-1-3-7-18/h1-16H
InChIKeyMQNUZBVXIIVPSN-UHFFFAOYSA-N
MW425.87 g/mol
LogP7.30
Rot. Bonds5

About 1-[5-(2-chlorophenyl)furan-2-yl]-3-(3-phenyl-2,1-benzoxazol-5-yl)prop-2-en-1-one

1-[5-(2-chlorophenyl)furan-2-yl]-3-(3-phenyl-2,1-benzoxazol-5-yl)prop-2-en-1-one (PubChem CID 4709596) has the molecular formula C26H16ClNO3 and a molecular weight of 425.87 g/mol. Its IUPAC name is 1-[5-(2-chlorophenyl)furan-2-yl]-3-(3-phenyl-2,1-benzoxazol-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-[5-(2-chlorophenyl)furan-2-yl]-3-(3-phenyl-2,1-benzoxazol-5-yl)prop-2-en-1-one
PubChem CID4709596
Molecular FormulaC26H16ClNO3
Molecular Weight425.87 g/mol
Exact Mass425.08
IUPAC Name1-[5-(2-chlorophenyl)furan-2-yl]-3-(3-phenyl-2,1-benzoxazol-5-yl)prop-2-en-1-one
SMILESO=C(C=Cc1ccc2noc(-c3ccccc3)c2c1)c1ccc(-c2ccccc2Cl)o1
InChIInChI=1S/C26H16ClNO3/c27-21-9-5-4-8-19(21)24-14-15-25(30-24)23(29)13-11-17-10-12-22-20(16-17)26(31-28-22)18-6-2-1-3-7-18/h1-16H
InChIKeyMQNUZBVXIIVPSN-UHFFFAOYSA-N
XLogP7.30
TPSA56.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.87
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-[5-(2-chlorophenyl)furan-2-yl]-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-en-1-one
CID 6196005
1-[5-(2-chlorophenyl)furan-2-yl]-3-[4-(3,5-diphenylpyrazol-1-yl)phenyl]prop-2-en-1-one
CID 3444937
methyl 3-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]prop-2-enoate
CID 945358
3-(4-benzylphenyl)-2,1-benzoxazole-5-carbaldehyde
CID 169143781
5-(2-chlorophenyl)furan-2-carboxylic acid
CID 784625
1-[5-(2,5-dichlorophenyl)furan-2-yl]-3-(1,3-diphenylpyrazol-4-yl)prop-2-en-1-one
CID 4704593
1-[5-(2,5-dichlorophenyl)furan-2-yl]-3-[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]prop-2-en-1-one
CID 3445194
3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-1-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-en-1-one
CID 4014112
1-[3-(3-methoxyphenyl)-2,1-benzoxazol-5-yl]-3-(4-methylphenyl)prop-2-en-1-one
CID 3819686
3,5-diphenyl-2,1-benzoxazole
CID 15446367
3-naphthalen-1-yl-5-[(E)-2-phenylethenyl]-2,1-benzoxazole
CID 18874844
1-[5-(2,3-dichlorophenyl)furan-2-yl]-3-[5-(3-nitrophenyl)-1H-pyrazol-4-yl]prop-2-en-1-one
CID 4709798

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-chlorophenyl)furan-2-yl]-3-(3-phenyl-2,1-benzoxazol-5-yl)prop-2-en-1-one?
The IUPAC name of 1-[5-(2-chlorophenyl)furan-2-yl]-3-(3-phenyl-2,1-benzoxazol-5-yl)prop-2-en-1-one (CID 4709596) is 1-[5-(2-chlorophenyl)furan-2-yl]-3-(3-phenyl-2,1-benzoxazol-5-yl)prop-2-en-1-one.
What is the SMILES notation for 1-[5-(2-chlorophenyl)furan-2-yl]-3-(3-phenyl-2,1-benzoxazol-5-yl)prop-2-en-1-one?
The canonical SMILES for 1-[5-(2-chlorophenyl)furan-2-yl]-3-(3-phenyl-2,1-benzoxazol-5-yl)prop-2-en-1-one is O=C(C=Cc1ccc2noc(-c3ccccc3)c2c1)c1ccc(-c2ccccc2Cl)o1.
What is the InChIKey of 1-[5-(2-chlorophenyl)furan-2-yl]-3-(3-phenyl-2,1-benzoxazol-5-yl)prop-2-en-1-one?
The InChIKey is MQNUZBVXIIVPSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16ClNO3/c27-21-9-5-4-8-19(21)24-14-15-25(30-24)23(29)13-11-17-10-12-22-20(16-17)26(31-28-22)18-6-2-1-3-7-18/h1-16H.
What are the key properties of 1-[5-(2-chlorophenyl)furan-2-yl]-3-(3-phenyl-2,1-benzoxazol-5-yl)prop-2-en-1-one?
1-[5-(2-chlorophenyl)furan-2-yl]-3-(3-phenyl-2,1-benzoxazol-5-yl)prop-2-en-1-one has a molecular weight of 425.87 g/mol, XLogP of 7.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-chlorophenyl)furan-2-yl]-3-(3-phenyl-2,1-benzoxazol-5-yl)prop-2-en-1-one is sourced from PubChem (CID 4709596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).