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

C27H23N5O4 — CID 87656853

IUPACN-[4-oxo-2-(2H-tetrazol-5-yl)chromen-8-yl]-N-(4-phenylbutoxy)benzamide
SMILESO=C(c1ccccc1)N(OCCCCc1ccccc1)c1cccc2c(=O)cc(-c3nn[nH]n3)oc12
InChIInChI=1S/C27H23N5O4/c33-23-18-24(26-28-30-31-29-26)36-25-21(23)15-9-16-22(25)32(27(34)20-13-5-2-6-14-20)35-17-8-7-12-19-10-3-1-4-11-19/h1-6,9-11,13-16,18H,7-8,12,17H2,(H,28,29,30,31)
InChIKeyRKIUQVCXSHUYRL-UHFFFAOYSA-N
MW481.51 g/mol
LogP4.57
Rot. Bonds9

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

N-[4-oxo-2-(2H-tetrazol-5-yl)chromen-8-yl]-N-(4-phenylbutoxy)benzamide (PubChem CID 87656853) 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]-N-(4-phenylbutoxy)benzamide.

Molecular Properties

Compound NameN-[4-oxo-2-(2H-tetrazol-5-yl)chromen-8-yl]-N-(4-phenylbutoxy)benzamide
PubChem CID87656853
Molecular FormulaC27H23N5O4
Molecular Weight481.51 g/mol
Exact Mass481.18
IUPAC NameN-[4-oxo-2-(2H-tetrazol-5-yl)chromen-8-yl]-N-(4-phenylbutoxy)benzamide
SMILESO=C(c1ccccc1)N(OCCCCc1ccccc1)c1cccc2c(=O)cc(-c3nn[nH]n3)oc12
InChIInChI=1S/C27H23N5O4/c33-23-18-24(26-28-30-31-29-26)36-25-21(23)15-9-16-22(25)32(27(34)20-13-5-2-6-14-20)35-17-8-7-12-19-10-3-1-4-11-19/h1-6,9-11,13-16,18H,7-8,12,17H2,(H,28,29,30,31)
InChIKeyRKIUQVCXSHUYRL-UHFFFAOYSA-N
XLogP4.57
TPSA114.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.51
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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
8-[(E)-2-[4-[4-(4-fluorophenyl)butoxy]phenyl]ethenyl]-2-(2H-tetrazol-5-yl)chromen-4-one
CID 10322977
8-nitro-2-(2H-tetrazol-5-yl)chromen-4-one;hydrochloride
CID 25007818
N-[4-oxo-2-(2H-tetrazol-5-yl)chromen-8-yl]-2-(phenylmethoxymethyl)-2,3-dihydro-1-benzofuran-5-carboxamide
CID 19606263
(1R)-7-phenyl-1-(2H-tetrazol-5-yl)heptan-1-ol
CID 124566909
3-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamoyl]benzoic acid
CID 54108331
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
2-phenyl-6-(2H-tetrazol-5-yl)chromen-4-one
CID 2817492
methyl 4-oxo-8-[[4-(4-phenylbutoxy)benzoyl]amino]chromene-2-carboxylate
CID 10116174
1-N,3-N-dibenzyl-1-N,3-N-bis(2-hydroxyethyl)benzene-1,3-dicarboxamide
CID 3309530
2-[4-[2-[4-(4-phenylbutoxy)phenyl]ethenyl]-1-[3-(2H-tetrazol-5-yl)propyl]indol-3-yl]acetic acid
CID 68691923
2-[ethyl-[3-(2H-tetrazol-5-yl)benzoyl]amino]acetic acid
CID 61021113

Frequently Asked Questions

What is the IUPAC name of N-[4-oxo-2-(2H-tetrazol-5-yl)chromen-8-yl]-N-(4-phenylbutoxy)benzamide?
The IUPAC name of N-[4-oxo-2-(2H-tetrazol-5-yl)chromen-8-yl]-N-(4-phenylbutoxy)benzamide (CID 87656853) is N-[4-oxo-2-(2H-tetrazol-5-yl)chromen-8-yl]-N-(4-phenylbutoxy)benzamide.
What is the SMILES notation for N-[4-oxo-2-(2H-tetrazol-5-yl)chromen-8-yl]-N-(4-phenylbutoxy)benzamide?
The canonical SMILES for N-[4-oxo-2-(2H-tetrazol-5-yl)chromen-8-yl]-N-(4-phenylbutoxy)benzamide is O=C(c1ccccc1)N(OCCCCc1ccccc1)c1cccc2c(=O)cc(-c3nn[nH]n3)oc12.
What is the InChIKey of N-[4-oxo-2-(2H-tetrazol-5-yl)chromen-8-yl]-N-(4-phenylbutoxy)benzamide?
The InChIKey is RKIUQVCXSHUYRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5O4/c33-23-18-24(26-28-30-31-29-26)36-25-21(23)15-9-16-22(25)32(27(34)20-13-5-2-6-14-20)35-17-8-7-12-19-10-3-1-4-11-19/h1-6,9-11,13-16,18H,7-8,12,17H2,(H,28,29,30,31).
What are the key properties of N-[4-oxo-2-(2H-tetrazol-5-yl)chromen-8-yl]-N-(4-phenylbutoxy)benzamide?
N-[4-oxo-2-(2H-tetrazol-5-yl)chromen-8-yl]-N-(4-phenylbutoxy)benzamide has a molecular weight of 481.51 g/mol, XLogP of 4.57, 9 rotatable bonds, 1 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]-N-(4-phenylbutoxy)benzamide is sourced from PubChem (CID 87656853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).