N-[6-methyl-4-oxo-2-(2H-tetrazol-5-yl)chromen-8-yl]-4-(4-phenylbutoxy)benzamide

C28H25N5O4 — CID 15087141

IUPACN-[6-methyl-4-oxo-2-(2H-tetrazol-5-yl)chromen-8-yl]-4-(4-phenylbutoxy)benzamide
SMILESCc1cc(NC(=O)c2ccc(OCCCCc3ccccc3)cc2)c2oc(-c3nn[nH]n3)cc(=O)c2c1
InChIInChI=1S/C28H25N5O4/c1-18-15-22-24(34)17-25(27-30-32-33-31-27)37-26(22)23(16-18)29-28(35)20-10-12-21(13-11-20)36-14-6-5-9-19-7-3-2-4-8-19/h2-4,7-8,10-13,15-17H,5-6,9,14H2,1H3,(H,29,35)(H,30,31,32,33)
InChIKeyNHNNCNBKKPJZKE-UHFFFAOYSA-N
MW495.54 g/mol
LogP4.94
Rot. Bonds9

About N-[6-methyl-4-oxo-2-(2H-tetrazol-5-yl)chromen-8-yl]-4-(4-phenylbutoxy)benzamide

N-[6-methyl-4-oxo-2-(2H-tetrazol-5-yl)chromen-8-yl]-4-(4-phenylbutoxy)benzamide (PubChem CID 15087141) has the molecular formula C28H25N5O4 and a molecular weight of 495.54 g/mol. Its IUPAC name is N-[6-methyl-4-oxo-2-(2H-tetrazol-5-yl)chromen-8-yl]-4-(4-phenylbutoxy)benzamide.

Molecular Properties

Compound NameN-[6-methyl-4-oxo-2-(2H-tetrazol-5-yl)chromen-8-yl]-4-(4-phenylbutoxy)benzamide
PubChem CID15087141
Molecular FormulaC28H25N5O4
Molecular Weight495.54 g/mol
Exact Mass495.19
IUPAC NameN-[6-methyl-4-oxo-2-(2H-tetrazol-5-yl)chromen-8-yl]-4-(4-phenylbutoxy)benzamide
SMILESCc1cc(NC(=O)c2ccc(OCCCCc3ccccc3)cc2)c2oc(-c3nn[nH]n3)cc(=O)c2c1
InChIInChI=1S/C28H25N5O4/c1-18-15-22-24(34)17-25(27-30-32-33-31-27)37-26(22)23(16-18)29-28(35)20-10-12-21(13-11-20)36-14-6-5-9-19-7-3-2-4-8-19/h2-4,7-8,10-13,15-17H,5-6,9,14H2,1H3,(H,29,35)(H,30,31,32,33)
InChIKeyNHNNCNBKKPJZKE-UHFFFAOYSA-N
XLogP4.94
TPSA123.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.54
LogP ≤ 54.94
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-[6-methyl-4-oxo-2-(2H-tetrazol-5-yl)chromen-8-yl]-4-[(E)-oct-1-enoxy]benzamide
CID 67876173
methyl 4-oxo-8-[[4-(4-phenylbutoxy)benzoyl]amino]chromene-2-carboxylate
CID 10116174
tert-butyl 4-oxo-8-[[4-(4-phenylbutoxy)benzoyl]amino]chromene-2-carboxylate
CID 139926708
N-[4-oxo-2-(2H-tetrazol-5-yl)chromen-8-yl]-N-(4-phenylbutoxy)benzamide
CID 87656853
cyclopentyl N-[3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methylindol-5-yl]carbamate;N-[4-oxo-2-(2H-tetrazol-5-yl)chromen-8-yl]-4-(4-phenylbutoxy)benzamide
CID 87344093
8-[(E)-2-[4-[4-(4-fluorophenyl)butoxy]phenyl]ethenyl]-2-(2H-tetrazol-5-yl)chromen-4-one
CID 10322977
ethyl 4-oxo-6-[[4-(3-phenylpropoxy)benzoyl]amino]chromene-2-carboxylate
CID 22924435
4-[2-methyl-4-[[4-(4-phenylbutoxy)benzoyl]amino]-3-(2H-tetrazol-5-ylmethyl)indol-1-yl]butanoic acid
CID 59339565
4-(2-phenylethoxy)-N-[2-[[4-(2-phenylethoxy)benzoyl]amino]phenyl]benzamide
CID 4957348
N-[4-oxo-2-(2H-tetrazol-5-yl)chromen-8-yl]-2-(phenylmethoxymethyl)-2,3-dihydro-1-benzofuran-5-carboxamide
CID 19606263
4-(4-phenylbutoxy)-N-[2-(2H-tetrazol-5-yl)-3,4-dihydro-1,2-benzoxazin-8-yl]benzamide
CID 19387973
4-[8-[[4-(4-phenylbutoxy)benzoyl]amino]-2-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]butanoic acid
CID 11398820

Frequently Asked Questions

What is the IUPAC name of N-[6-methyl-4-oxo-2-(2H-tetrazol-5-yl)chromen-8-yl]-4-(4-phenylbutoxy)benzamide?
The IUPAC name of N-[6-methyl-4-oxo-2-(2H-tetrazol-5-yl)chromen-8-yl]-4-(4-phenylbutoxy)benzamide (CID 15087141) is N-[6-methyl-4-oxo-2-(2H-tetrazol-5-yl)chromen-8-yl]-4-(4-phenylbutoxy)benzamide.
What is the SMILES notation for N-[6-methyl-4-oxo-2-(2H-tetrazol-5-yl)chromen-8-yl]-4-(4-phenylbutoxy)benzamide?
The canonical SMILES for N-[6-methyl-4-oxo-2-(2H-tetrazol-5-yl)chromen-8-yl]-4-(4-phenylbutoxy)benzamide is Cc1cc(NC(=O)c2ccc(OCCCCc3ccccc3)cc2)c2oc(-c3nn[nH]n3)cc(=O)c2c1.
What is the InChIKey of N-[6-methyl-4-oxo-2-(2H-tetrazol-5-yl)chromen-8-yl]-4-(4-phenylbutoxy)benzamide?
The InChIKey is NHNNCNBKKPJZKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5O4/c1-18-15-22-24(34)17-25(27-30-32-33-31-27)37-26(22)23(16-18)29-28(35)20-10-12-21(13-11-20)36-14-6-5-9-19-7-3-2-4-8-19/h2-4,7-8,10-13,15-17H,5-6,9,14H2,1H3,(H,29,35)(H,30,31,32,33).
What are the key properties of N-[6-methyl-4-oxo-2-(2H-tetrazol-5-yl)chromen-8-yl]-4-(4-phenylbutoxy)benzamide?
N-[6-methyl-4-oxo-2-(2H-tetrazol-5-yl)chromen-8-yl]-4-(4-phenylbutoxy)benzamide has a molecular weight of 495.54 g/mol, XLogP of 4.94, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-methyl-4-oxo-2-(2H-tetrazol-5-yl)chromen-8-yl]-4-(4-phenylbutoxy)benzamide is sourced from PubChem (CID 15087141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).