3-butyl-2-[2-[[3-butyl-5-(phenylcarbamoyl)-1,3-benzoxazol-2-ylidene]methyl]butylidene]-N-phenyl-1,3-benzoxazole-5-carboxamide

C41H44N4O4 — CID 91804061

IUPAC3-butyl-2-[2-[[3-butyl-5-(phenylcarbamoyl)-1,3-benzoxazol-2-ylidene]methyl]butylidene]-N-phenyl-1,3-benzoxazole-5-carboxamide
SMILESCCCCN1C(=CC(C=C2Oc3ccc(C(=O)Nc4ccccc4)cc3N2CCCC)CC)Oc2ccc(C(=O)Nc3ccccc3)cc21
InChIInChI=1S/C41H44N4O4/c1-4-7-23-44-34-27-30(40(46)42-32-15-11-9-12-16-32)19-21-36(34)48-38(44)25-29(6-3)26-39-45(24-8-5-2)35-28-31(20-22-37(35)49-39)41(47)43-33-17-13-10-14-18-33/h9-22,25-29H,4-8,23-24H2,1-3H3,(H,42,46)(H,43,47)
InChIKeyCWKWMQBEURQSCD-UHFFFAOYSA-N
MW656.83 g/mol
LogP9.60
Rot. Bonds13

About 3-butyl-2-[2-[[3-butyl-5-(phenylcarbamoyl)-1,3-benzoxazol-2-ylidene]methyl]butylidene]-N-phenyl-1,3-benzoxazole-5-carboxamide

3-butyl-2-[2-[[3-butyl-5-(phenylcarbamoyl)-1,3-benzoxazol-2-ylidene]methyl]butylidene]-N-phenyl-1,3-benzoxazole-5-carboxamide (PubChem CID 91804061) has the molecular formula C41H44N4O4 and a molecular weight of 656.83 g/mol. Its IUPAC name is 3-butyl-2-[2-[[3-butyl-5-(phenylcarbamoyl)-1,3-benzoxazol-2-ylidene]methyl]butylidene]-N-phenyl-1,3-benzoxazole-5-carboxamide.

Molecular Properties

Compound Name3-butyl-2-[2-[[3-butyl-5-(phenylcarbamoyl)-1,3-benzoxazol-2-ylidene]methyl]butylidene]-N-phenyl-1,3-benzoxazole-5-carboxamide
PubChem CID91804061
Molecular FormulaC41H44N4O4
Molecular Weight656.83 g/mol
Exact Mass656.34
IUPAC Name3-butyl-2-[2-[[3-butyl-5-(phenylcarbamoyl)-1,3-benzoxazol-2-ylidene]methyl]butylidene]-N-phenyl-1,3-benzoxazole-5-carboxamide
SMILESCCCCN1C(=CC(C=C2Oc3ccc(C(=O)Nc4ccccc4)cc3N2CCCC)CC)Oc2ccc(C(=O)Nc3ccccc3)cc21
InChIInChI=1S/C41H44N4O4/c1-4-7-23-44-34-27-30(40(46)42-32-15-11-9-12-16-32)19-21-36(34)48-38(44)25-29(6-3)26-39-45(24-8-5-2)35-28-31(20-22-37(35)49-39)41(47)43-33-17-13-10-14-18-33/h9-22,25-29H,4-8,23-24H2,1-3H3,(H,42,46)(H,43,47)
InChIKeyCWKWMQBEURQSCD-UHFFFAOYSA-N
XLogP9.60
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.83
LogP ≤ 59.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 59061816
2-butyl-1,3-dioxo-N-phenylisoindole-5-carboxamide
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3-[(2Z)-2-[(2E)-2-[[3-(3-methylsulfonylpropyl)-5-(phenylcarbamoyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-5-(phenylcarbamoyl)-1,3-benzoxazol-3-yl]propane-1-sulfonic acid
CID 20734705
3,3-dimethyl-2-oxo-N-phenyl-1-propylindole-6-carboxamide
CID 19832370
2-butyl-1,3-dioxo-N-[4-(phenylsulfamoyl)phenyl]isoindole-5-carboxamide
CID 24638088
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CID 53132952
4-(dodecanoylamino)-N-phenylbenzamide
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4-benzyl-N-(4-methylphenyl)-3-oxo-1,4-benzoxazine-6-carboxamide
CID 53023806
[2,5-bis(phenylcarbamoyl)phenyl]boronic acid
CID 68783755
(2E)-6-amino-2-benzylidene-4-butyl-1,4-benzoxazin-3-one
CID 28863048
4-(2-anilino-2-oxoethyl)-N-(2,6-dimethylphenyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 3-butyl-2-[2-[[3-butyl-5-(phenylcarbamoyl)-1,3-benzoxazol-2-ylidene]methyl]butylidene]-N-phenyl-1,3-benzoxazole-5-carboxamide?
The IUPAC name of 3-butyl-2-[2-[[3-butyl-5-(phenylcarbamoyl)-1,3-benzoxazol-2-ylidene]methyl]butylidene]-N-phenyl-1,3-benzoxazole-5-carboxamide (CID 91804061) is 3-butyl-2-[2-[[3-butyl-5-(phenylcarbamoyl)-1,3-benzoxazol-2-ylidene]methyl]butylidene]-N-phenyl-1,3-benzoxazole-5-carboxamide.
What is the SMILES notation for 3-butyl-2-[2-[[3-butyl-5-(phenylcarbamoyl)-1,3-benzoxazol-2-ylidene]methyl]butylidene]-N-phenyl-1,3-benzoxazole-5-carboxamide?
The canonical SMILES for 3-butyl-2-[2-[[3-butyl-5-(phenylcarbamoyl)-1,3-benzoxazol-2-ylidene]methyl]butylidene]-N-phenyl-1,3-benzoxazole-5-carboxamide is CCCCN1C(=CC(C=C2Oc3ccc(C(=O)Nc4ccccc4)cc3N2CCCC)CC)Oc2ccc(C(=O)Nc3ccccc3)cc21.
What is the InChIKey of 3-butyl-2-[2-[[3-butyl-5-(phenylcarbamoyl)-1,3-benzoxazol-2-ylidene]methyl]butylidene]-N-phenyl-1,3-benzoxazole-5-carboxamide?
The InChIKey is CWKWMQBEURQSCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H44N4O4/c1-4-7-23-44-34-27-30(40(46)42-32-15-11-9-12-16-32)19-21-36(34)48-38(44)25-29(6-3)26-39-45(24-8-5-2)35-28-31(20-22-37(35)49-39)41(47)43-33-17-13-10-14-18-33/h9-22,25-29H,4-8,23-24H2,1-3H3,(H,42,46)(H,43,47).
What are the key properties of 3-butyl-2-[2-[[3-butyl-5-(phenylcarbamoyl)-1,3-benzoxazol-2-ylidene]methyl]butylidene]-N-phenyl-1,3-benzoxazole-5-carboxamide?
3-butyl-2-[2-[[3-butyl-5-(phenylcarbamoyl)-1,3-benzoxazol-2-ylidene]methyl]butylidene]-N-phenyl-1,3-benzoxazole-5-carboxamide has a molecular weight of 656.83 g/mol, XLogP of 9.60, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-2-[2-[[3-butyl-5-(phenylcarbamoyl)-1,3-benzoxazol-2-ylidene]methyl]butylidene]-N-phenyl-1,3-benzoxazole-5-carboxamide is sourced from PubChem (CID 91804061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).