2-[(Z)-but-1-enyl]-3-methyl-4-[3-(1-phenylbenzimidazol-2-yl)phenyl]-1,4-benzoxazine

C32H27N3O — CID 130181334

IUPAC2-[(Z)-but-1-enyl]-3-methyl-4-[3-(1-phenylbenzimidazol-2-yl)phenyl]-1,4-benzoxazine
SMILESCC/C=C\C1=C(C)N(c2cccc(-c3nc4ccccc4n3-c3ccccc3)c2)c2ccccc2O1
InChIInChI=1S/C32H27N3O/c1-3-4-20-30-23(2)34(29-19-10-11-21-31(29)36-30)26-16-12-13-24(22-26)32-33-27-17-8-9-18-28(27)35(32)25-14-6-5-7-15-25/h4-22H,3H2,1-2H3/b20-4-
InChIKeyOGHULCBLMNTSLX-YQLNASGTSA-N
MW469.59 g/mol
LogP8.42
Rot. Bonds5

About 2-[(Z)-but-1-enyl]-3-methyl-4-[3-(1-phenylbenzimidazol-2-yl)phenyl]-1,4-benzoxazine

2-[(Z)-but-1-enyl]-3-methyl-4-[3-(1-phenylbenzimidazol-2-yl)phenyl]-1,4-benzoxazine (PubChem CID 130181334) has the molecular formula C32H27N3O and a molecular weight of 469.59 g/mol. Its IUPAC name is 2-[(Z)-but-1-enyl]-3-methyl-4-[3-(1-phenylbenzimidazol-2-yl)phenyl]-1,4-benzoxazine.

Molecular Properties

Compound Name2-[(Z)-but-1-enyl]-3-methyl-4-[3-(1-phenylbenzimidazol-2-yl)phenyl]-1,4-benzoxazine
PubChem CID130181334
Molecular FormulaC32H27N3O
Molecular Weight469.59 g/mol
Exact Mass469.22
IUPAC Name2-[(Z)-but-1-enyl]-3-methyl-4-[3-(1-phenylbenzimidazol-2-yl)phenyl]-1,4-benzoxazine
SMILESCC/C=C\C1=C(C)N(c2cccc(-c3nc4ccccc4n3-c3ccccc3)c2)c2ccccc2O1
InChIInChI=1S/C32H27N3O/c1-3-4-20-30-23(2)34(29-19-10-11-21-31(29)36-30)26-16-12-13-24(22-26)32-33-27-17-8-9-18-28(27)35(32)25-14-6-5-7-15-25/h4-22H,3H2,1-2H3/b20-4-
InChIKeyOGHULCBLMNTSLX-YQLNASGTSA-N
XLogP8.42
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.59
LogP ≤ 58.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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N,N-diphenyl-3-(1-phenylbenzimidazol-2-yl)aniline
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CID 122469089
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CID 118145553
10-[2,5,6-tri(phenoxazin-10-yl)-4-[2-(1-phenylbenzimidazol-2-yl)phenyl]-3-pyridinyl]phenoxazine
CID 152623651
15-methyl-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene
CID 122469243
10-[4-[4-phenothiazin-10-yl-2-(1-phenylbenzimidazol-2-yl)phenyl]-3-(1-phenylbenzimidazol-2-yl)phenyl]phenoxazine
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Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-but-1-enyl]-3-methyl-4-[3-(1-phenylbenzimidazol-2-yl)phenyl]-1,4-benzoxazine?
The IUPAC name of 2-[(Z)-but-1-enyl]-3-methyl-4-[3-(1-phenylbenzimidazol-2-yl)phenyl]-1,4-benzoxazine (CID 130181334) is 2-[(Z)-but-1-enyl]-3-methyl-4-[3-(1-phenylbenzimidazol-2-yl)phenyl]-1,4-benzoxazine.
What is the SMILES notation for 2-[(Z)-but-1-enyl]-3-methyl-4-[3-(1-phenylbenzimidazol-2-yl)phenyl]-1,4-benzoxazine?
The canonical SMILES for 2-[(Z)-but-1-enyl]-3-methyl-4-[3-(1-phenylbenzimidazol-2-yl)phenyl]-1,4-benzoxazine is CC/C=C\C1=C(C)N(c2cccc(-c3nc4ccccc4n3-c3ccccc3)c2)c2ccccc2O1.
What is the InChIKey of 2-[(Z)-but-1-enyl]-3-methyl-4-[3-(1-phenylbenzimidazol-2-yl)phenyl]-1,4-benzoxazine?
The InChIKey is OGHULCBLMNTSLX-YQLNASGTSA-N. The full InChI is InChI=1S/C32H27N3O/c1-3-4-20-30-23(2)34(29-19-10-11-21-31(29)36-30)26-16-12-13-24(22-26)32-33-27-17-8-9-18-28(27)35(32)25-14-6-5-7-15-25/h4-22H,3H2,1-2H3/b20-4-.
What are the key properties of 2-[(Z)-but-1-enyl]-3-methyl-4-[3-(1-phenylbenzimidazol-2-yl)phenyl]-1,4-benzoxazine?
2-[(Z)-but-1-enyl]-3-methyl-4-[3-(1-phenylbenzimidazol-2-yl)phenyl]-1,4-benzoxazine has a molecular weight of 469.59 g/mol, XLogP of 8.42, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-but-1-enyl]-3-methyl-4-[3-(1-phenylbenzimidazol-2-yl)phenyl]-1,4-benzoxazine is sourced from PubChem (CID 130181334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).