N-[4-oxo-2-(2H-tetrazol-5-yl)chromen-8-yl]-4-(4-phenylbutoxy)benzamide

C27H23N5O4 — CID 4887

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IUPACN-[4-oxo-2-(2H-tetrazol-5-yl)chromen-8-yl]-4-(4-phenylbutoxy)benzamide
SMILESO=C(Nc1cccc2c(=O)cc(-c3nn[nH]n3)oc12)c1ccc(OCCCCc2ccccc2)cc1
InChIInChI=1S/C27H23N5O4/c33-23-17-24(26-29-31-32-30-26)36-25-21(23)10-6-11-22(25)28-27(34)19-12-14-20(15-13-19)35-16-5-4-9-18-7-2-1-3-8-18/h1-3,6-8,10-15,17H,4-5,9,16H2,(H,28,34)(H,29,30,31,32)
InChIKeyNBQKINXMPLXUET-UHFFFAOYSA-N
MW481.51 g/mol
LogP4.63
Rot. Bonds9

About N-[4-oxo-2-(2H-tetrazol-5-yl)chromen-8-yl]-4-(4-phenylbutoxy)benzamide

N-[4-oxo-2-(2H-tetrazol-5-yl)chromen-8-yl]-4-(4-phenylbutoxy)benzamide (PubChem CID 4887) has the molecular formula C27H23N5O4 and a molecular weight of 481.51 g/mol. Its IUPAC name is N-[4-oxo-2-(2H-tetrazol-5-yl)chromen-8-yl]-4-(4-phenylbutoxy)benzamide.

Molecular Properties

Compound NameN-[4-oxo-2-(2H-tetrazol-5-yl)chromen-8-yl]-4-(4-phenylbutoxy)benzamide
PubChem CID4887
Molecular FormulaC27H23N5O4
Molecular Weight481.51 g/mol
Exact Mass481.18
IUPAC NameN-[4-oxo-2-(2H-tetrazol-5-yl)chromen-8-yl]-4-(4-phenylbutoxy)benzamide
SMILESO=C(Nc1cccc2c(=O)cc(-c3nn[nH]n3)oc12)c1ccc(OCCCCc2ccccc2)cc1
InChIInChI=1S/C27H23N5O4/c33-23-17-24(26-29-31-32-30-26)36-25-21(23)10-6-11-22(25)28-27(34)19-12-14-20(15-13-19)35-16-5-4-9-18-7-2-1-3-8-18/h1-3,6-8,10-15,17H,4-5,9,16H2,(H,28,34)(H,29,30,31,32)
InChIKeyNBQKINXMPLXUET-UHFFFAOYSA-N
XLogP4.63
TPSA123.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.51
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[4-oxo-2-(2H-1,2,3,4-tetrazol-5-yl)-4H-chromen-7-yl]-4-(4-phenylbutoxy)benzamide
CID 115100
Ono-RS 347
CID 128237
4-[8-[[4-(4-phenylbutoxy)benzoyl]amino]-2-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]butanoic acid
CID 11398820
4-hexoxy-N-[4-oxo-2-(2H-tetrazol-5-yl)chromen-8-yl]benzamide
CID 13997719
4-heptoxy-N-[4-oxo-2-(2H-tetrazol-5-yl)chromen-8-yl]benzamide
CID 13997720
4-[(E)-hept-2-enoxy]-N-[4-oxo-2-(2H-tetrazol-5-yl)chromen-8-yl]benzamide
CID 13997757
4-[(E)-oct-2-enoxy]-N-[4-oxo-2-(2H-tetrazol-5-yl)chromen-8-yl]benzamide
CID 13997758
4-(7-Octen-1-yloxy)-N-[4-oxo-2-(2H-tetrazol-5-yl)-4H-1-benzopyran-8-yl]benzamide
CID 13997759
4-oct-2-ynoxy-N-[4-oxo-2-(2H-tetrazol-5-yl)chromen-8-yl]benzamide
CID 13997760
4-[(2E)-octa-2,7-dienoxy]-N-[4-oxo-2-(2H-tetrazol-5-yl)chromen-8-yl]benzamide
CID 13997761
N-[4-oxo-2-(2H-tetrazol-5-yl)chromen-8-yl]-4-(3-phenylpropoxy)benzamide
CID 15087130
Ultair
CID 5311184

Frequently Asked Questions

What is the IUPAC name of N-[4-oxo-2-(2H-tetrazol-5-yl)chromen-8-yl]-4-(4-phenylbutoxy)benzamide?
The IUPAC name of N-[4-oxo-2-(2H-tetrazol-5-yl)chromen-8-yl]-4-(4-phenylbutoxy)benzamide (CID 4887) is N-[4-oxo-2-(2H-tetrazol-5-yl)chromen-8-yl]-4-(4-phenylbutoxy)benzamide.
What is the SMILES notation for N-[4-oxo-2-(2H-tetrazol-5-yl)chromen-8-yl]-4-(4-phenylbutoxy)benzamide?
The canonical SMILES for N-[4-oxo-2-(2H-tetrazol-5-yl)chromen-8-yl]-4-(4-phenylbutoxy)benzamide is O=C(Nc1cccc2c(=O)cc(-c3nn[nH]n3)oc12)c1ccc(OCCCCc2ccccc2)cc1.
What is the InChIKey of N-[4-oxo-2-(2H-tetrazol-5-yl)chromen-8-yl]-4-(4-phenylbutoxy)benzamide?
The InChIKey is NBQKINXMPLXUET-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5O4/c33-23-17-24(26-29-31-32-30-26)36-25-21(23)10-6-11-22(25)28-27(34)19-12-14-20(15-13-19)35-16-5-4-9-18-7-2-1-3-8-18/h1-3,6-8,10-15,17H,4-5,9,16H2,(H,28,34)(H,29,30,31,32).
What are the key properties of N-[4-oxo-2-(2H-tetrazol-5-yl)chromen-8-yl]-4-(4-phenylbutoxy)benzamide?
N-[4-oxo-2-(2H-tetrazol-5-yl)chromen-8-yl]-4-(4-phenylbutoxy)benzamide has a molecular weight of 481.51 g/mol, XLogP of 4.63, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-oxo-2-(2H-tetrazol-5-yl)chromen-8-yl]-4-(4-phenylbutoxy)benzamide is sourced from PubChem (CID 4887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).