N-[6-methyl-4-oxo-2-(2H-tetrazol-5-yl)chromen-8-yl]-4-[(E)-oct-1-enoxy]benzamide

C26H27N5O4 — CID 67876173

IUPACN-[6-methyl-4-oxo-2-(2H-tetrazol-5-yl)chromen-8-yl]-4-[(E)-oct-1-enoxy]benzamide
SMILESCCCCCC/C=C/Oc1ccc(C(=O)Nc2cc(C)cc3c(=O)cc(-c4nn[nH]n4)oc23)cc1
InChIInChI=1S/C26H27N5O4/c1-3-4-5-6-7-8-13-34-19-11-9-18(10-12-19)26(33)27-21-15-17(2)14-20-22(32)16-23(35-24(20)21)25-28-30-31-29-25/h8-16H,3-7H2,1-2H3,(H,27,33)(H,28,29,30,31)/b13-8+
InChIKeySUBWWPPJYPCVJL-MDWZMJQESA-N
MW473.53 g/mol
LogP5.40
Rot. Bonds10

About N-[6-methyl-4-oxo-2-(2H-tetrazol-5-yl)chromen-8-yl]-4-[(E)-oct-1-enoxy]benzamide

N-[6-methyl-4-oxo-2-(2H-tetrazol-5-yl)chromen-8-yl]-4-[(E)-oct-1-enoxy]benzamide (PubChem CID 67876173) has the molecular formula C26H27N5O4 and a molecular weight of 473.53 g/mol. Its IUPAC name is N-[6-methyl-4-oxo-2-(2H-tetrazol-5-yl)chromen-8-yl]-4-[(E)-oct-1-enoxy]benzamide.

Molecular Properties

Compound NameN-[6-methyl-4-oxo-2-(2H-tetrazol-5-yl)chromen-8-yl]-4-[(E)-oct-1-enoxy]benzamide
PubChem CID67876173
Molecular FormulaC26H27N5O4
Molecular Weight473.53 g/mol
Exact Mass473.21
IUPAC NameN-[6-methyl-4-oxo-2-(2H-tetrazol-5-yl)chromen-8-yl]-4-[(E)-oct-1-enoxy]benzamide
SMILESCCCCCC/C=C/Oc1ccc(C(=O)Nc2cc(C)cc3c(=O)cc(-c4nn[nH]n4)oc23)cc1
InChIInChI=1S/C26H27N5O4/c1-3-4-5-6-7-8-13-34-19-11-9-18(10-12-19)26(33)27-21-15-17(2)14-20-22(32)16-23(35-24(20)21)25-28-30-31-29-25/h8-16H,3-7H2,1-2H3,(H,27,33)(H,28,29,30,31)/b13-8+
InChIKeySUBWWPPJYPCVJL-MDWZMJQESA-N
XLogP5.40
TPSA123.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.53
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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-(4-phenylbutoxy)benzamide
CID 15087141
4-[(E)-pent-1-enoxy]-N-[3-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]benzamide
CID 18795847
3-chloro-4-[(E)-oct-1-enoxy]-N-[3-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]benzamide
CID 70460243
N-(4-octoxyphenyl)-4-(2H-tetrazol-5-yl)benzamide
CID 11372797
ethyl 8-[(4-hexoxybenzoyl)amino]-4-oxochromene-2-carboxylate
CID 139926727
4-[(E)-dec-2-enoxy]-N-[3-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]benzamide
CID 15087031
8-[(4-heptoxybenzoyl)amino]-N-hydroxy-4-oxochromene-2-carboxamide
CID 139926820
N-(2,4-dimethoxyphenyl)-4-(6,8-dimethyl-4-oxochromen-2-yl)benzamide
CID 108799946
N-hydroxy-8-[(4-nonoxybenzoyl)amino]-4-oxochromene-2-carboxamide
CID 139926830
methyl 8-[(4-hexoxybenzoyl)amino]-4-oxochromene-2-carboxylate
CID 139926774
N-(4-bromo-2-methylphenyl)-4-(6,8-dimethyl-4-oxochromen-2-yl)benzamide
CID 108799914
pentyl 8-[(4-octoxybenzoyl)amino]-4-oxochromene-2-carboxylate
CID 139926778

Frequently Asked Questions

What is the IUPAC name of N-[6-methyl-4-oxo-2-(2H-tetrazol-5-yl)chromen-8-yl]-4-[(E)-oct-1-enoxy]benzamide?
The IUPAC name of N-[6-methyl-4-oxo-2-(2H-tetrazol-5-yl)chromen-8-yl]-4-[(E)-oct-1-enoxy]benzamide (CID 67876173) is N-[6-methyl-4-oxo-2-(2H-tetrazol-5-yl)chromen-8-yl]-4-[(E)-oct-1-enoxy]benzamide.
What is the SMILES notation for N-[6-methyl-4-oxo-2-(2H-tetrazol-5-yl)chromen-8-yl]-4-[(E)-oct-1-enoxy]benzamide?
The canonical SMILES for N-[6-methyl-4-oxo-2-(2H-tetrazol-5-yl)chromen-8-yl]-4-[(E)-oct-1-enoxy]benzamide is CCCCCC/C=C/Oc1ccc(C(=O)Nc2cc(C)cc3c(=O)cc(-c4nn[nH]n4)oc23)cc1.
What is the InChIKey of N-[6-methyl-4-oxo-2-(2H-tetrazol-5-yl)chromen-8-yl]-4-[(E)-oct-1-enoxy]benzamide?
The InChIKey is SUBWWPPJYPCVJL-MDWZMJQESA-N. The full InChI is InChI=1S/C26H27N5O4/c1-3-4-5-6-7-8-13-34-19-11-9-18(10-12-19)26(33)27-21-15-17(2)14-20-22(32)16-23(35-24(20)21)25-28-30-31-29-25/h8-16H,3-7H2,1-2H3,(H,27,33)(H,28,29,30,31)/b13-8+.
What are the key properties of N-[6-methyl-4-oxo-2-(2H-tetrazol-5-yl)chromen-8-yl]-4-[(E)-oct-1-enoxy]benzamide?
N-[6-methyl-4-oxo-2-(2H-tetrazol-5-yl)chromen-8-yl]-4-[(E)-oct-1-enoxy]benzamide has a molecular weight of 473.53 g/mol, XLogP of 5.40, 10 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-[(E)-oct-1-enoxy]benzamide is sourced from PubChem (CID 67876173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).