2-[(E)-2-(9-methylcarbazol-3-yl)ethenyl]-1,3-benzoxazole

C44H32N4O2 — CID 139185382

IUPAC2-[(E)-2-(9-methylcarbazol-3-yl)ethenyl]-1,3-benzoxazole
SMILESCn1c2ccccc2c2cc(/C=C/c3nc4ccccc4o3)ccc21.Cn1c2ccccc2c2cc(/C=C/c3nc4ccccc4o3)ccc21
InChIInChI=1S/2C22H16N2O/c2*1-24-19-8-4-2-6-16(19)17-14-15(10-12-20(17)24)11-13-22-23-18-7-3-5-9-21(18)25-22/h2*2-14H,1H3/b2*13-11+
InChIKeyCTFVZPGHRDCYCG-YRMFLQSYSA-N
MW648.77 g/mol
LogP11.29
Rot. Bonds4

About 2-[(E)-2-(9-methylcarbazol-3-yl)ethenyl]-1,3-benzoxazole

2-[(E)-2-(9-methylcarbazol-3-yl)ethenyl]-1,3-benzoxazole (PubChem CID 139185382) has the molecular formula C44H32N4O2 and a molecular weight of 648.77 g/mol. Its IUPAC name is 2-[(E)-2-(9-methylcarbazol-3-yl)ethenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[(E)-2-(9-methylcarbazol-3-yl)ethenyl]-1,3-benzoxazole
PubChem CID139185382
Molecular FormulaC44H32N4O2
Molecular Weight648.77 g/mol
Exact Mass648.25
IUPAC Name2-[(E)-2-(9-methylcarbazol-3-yl)ethenyl]-1,3-benzoxazole
SMILESCn1c2ccccc2c2cc(/C=C/c3nc4ccccc4o3)ccc21.Cn1c2ccccc2c2cc(/C=C/c3nc4ccccc4o3)ccc21
InChIInChI=1S/2C22H16N2O/c2*1-24-19-8-4-2-6-16(19)17-14-15(10-12-20(17)24)11-13-22-23-18-7-3-5-9-21(18)25-22/h2*2-14H,1H3/b2*13-11+
InChIKeyCTFVZPGHRDCYCG-YRMFLQSYSA-N
XLogP11.29
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.77
LogP ≤ 511.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Fluorescent brightener 367
CID 78769
1-(7-Aza-bicyclo[2.2.1]hept-7-yl)-2-[3-[(S)-2-(2-benzooxazol-5-yl-ethylamino)-1-methyl-ethyl]-2-(3,5-dimethyl-phenyl)-1H-indol-5-yl]-2-methyl-propan-1-one
CID 44380488
1-(7-Aza-bicyclo[2.2.1]hept-7-yl)-2-[3-[(S)-2-(2-benzooxazol-6-yl-ethylamino)-1-methyl-ethyl]-2-(3,5-dimethyl-phenyl)-1H-indol-5-yl]-2-methyl-propan-1-one
CID 44380537
(2E)-3-ethyl-2-[(Z)-3-(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-5-phenyl-1,3-benzoxazole
CID 6768103
CID 10864994
CID 10864994
(2R)-2-(dimethylamino)-1-[(2S)-2-[5-[2-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenyl-acetyl]pyrrolidin-2-yl]-1,3-benzoxazol-5-yl]ethynyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-2-phenyl-ethanone
CID 76314762
2-phenyl-1-[(2S)-2-[5-[2-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-1,3-benzoxazol-5-yl]ethynyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]ethanone
CID 76318351
(2R)-2-(dimethylamino)-1-[(2S)-2-[6-[2-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenyl-acetyl]pyrrolidin-2-yl]-1,3-benzoxazol-6-yl]ethynyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-2-phenyl-ethanone
CID 76318352
2-phenyl-1-[(2S)-2-[6-[2-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-1,3-benzoxazol-6-yl]ethynyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]ethanone
CID 76332883
Benzoxazolium, 3-ethyl-2-(2-((3-ethyl-5-phenyl-2(3H)-benzoxazolylidene)methyl)-1-buten-1-yl)-5-phenyl-, bromide (1:1)
CID 119821
2-[4-(1,3-Benzoxazol-2-ylmethyl)benzyl]-1,3-benzoxazole
CID 902237
3-Ethyl-2-[3-(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-5-phenyl-1,3-benzoxazole
CID 1626592

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(9-methylcarbazol-3-yl)ethenyl]-1,3-benzoxazole?
The IUPAC name of 2-[(E)-2-(9-methylcarbazol-3-yl)ethenyl]-1,3-benzoxazole (CID 139185382) is 2-[(E)-2-(9-methylcarbazol-3-yl)ethenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[(E)-2-(9-methylcarbazol-3-yl)ethenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[(E)-2-(9-methylcarbazol-3-yl)ethenyl]-1,3-benzoxazole is Cn1c2ccccc2c2cc(/C=C/c3nc4ccccc4o3)ccc21.Cn1c2ccccc2c2cc(/C=C/c3nc4ccccc4o3)ccc21.
What is the InChIKey of 2-[(E)-2-(9-methylcarbazol-3-yl)ethenyl]-1,3-benzoxazole?
The InChIKey is CTFVZPGHRDCYCG-YRMFLQSYSA-N. The full InChI is InChI=1S/2C22H16N2O/c2*1-24-19-8-4-2-6-16(19)17-14-15(10-12-20(17)24)11-13-22-23-18-7-3-5-9-21(18)25-22/h2*2-14H,1H3/b2*13-11+.
What are the key properties of 2-[(E)-2-(9-methylcarbazol-3-yl)ethenyl]-1,3-benzoxazole?
2-[(E)-2-(9-methylcarbazol-3-yl)ethenyl]-1,3-benzoxazole has a molecular weight of 648.77 g/mol, XLogP of 11.29, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(9-methylcarbazol-3-yl)ethenyl]-1,3-benzoxazole is sourced from PubChem (CID 139185382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).