4-oxo-4-[7-[[4-(4-phenylbutoxy)benzoyl]amino]-2-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]butanoic acid

C30H30N6O6 — CID 23124632

IUPAC4-oxo-4-[7-[[4-(4-phenylbutoxy)benzoyl]amino]-2-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]butanoic acid
SMILESO=C(O)CCC(=O)N1CC(c2nn[nH]n2)Oc2cc(NC(=O)c3ccc(OCCCCc4ccccc4)cc3)ccc21
InChIInChI=1S/C30H30N6O6/c37-27(15-16-28(38)39)36-19-26(29-32-34-35-33-29)42-25-18-22(11-14-24(25)36)31-30(40)21-9-12-23(13-10-21)41-17-5-4-8-20-6-2-1-3-7-20/h1-3,6-7,9-14,18,26H,4-5,8,15-17,19H2,(H,31,40)(H,38,39)(H,32,33,34,35)
InChIKeyVCDLJJALEZKKBH-UHFFFAOYSA-N
MW570.61 g/mol
LogP4.19
Rot. Bonds12

About 4-oxo-4-[7-[[4-(4-phenylbutoxy)benzoyl]amino]-2-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]butanoic acid

4-oxo-4-[7-[[4-(4-phenylbutoxy)benzoyl]amino]-2-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]butanoic acid (PubChem CID 23124632) has the molecular formula C30H30N6O6 and a molecular weight of 570.61 g/mol. Its IUPAC name is 4-oxo-4-[7-[[4-(4-phenylbutoxy)benzoyl]amino]-2-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]butanoic acid.

Molecular Properties

Compound Name4-oxo-4-[7-[[4-(4-phenylbutoxy)benzoyl]amino]-2-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]butanoic acid
PubChem CID23124632
Molecular FormulaC30H30N6O6
Molecular Weight570.61 g/mol
Exact Mass570.22
IUPAC Name4-oxo-4-[7-[[4-(4-phenylbutoxy)benzoyl]amino]-2-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]butanoic acid
SMILESO=C(O)CCC(=O)N1CC(c2nn[nH]n2)Oc2cc(NC(=O)c3ccc(OCCCCc4ccccc4)cc3)ccc21
InChIInChI=1S/C30H30N6O6/c37-27(15-16-28(38)39)36-19-26(29-32-34-35-33-29)42-25-18-22(11-14-24(25)36)31-30(40)21-9-12-23(13-10-21)41-17-5-4-8-20-6-2-1-3-7-20/h1-3,6-7,9-14,18,26H,4-5,8,15-17,19H2,(H,31,40)(H,38,39)(H,32,33,34,35)
InChIKeyVCDLJJALEZKKBH-UHFFFAOYSA-N
XLogP4.19
TPSA159.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.61
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-oxo-4-[7-[[4-(4-phenylbutoxy)benzoyl]amino]-2-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]butanoic acid with MolForge

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Related Compounds

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-(3-carboxypropyl)-7-[[4-(4-phenylbutoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 23124688
N-[4-(3-phenylpropoxy)phenyl]benzamide
CID 17130114
N-(3,4-dichlorophenyl)-4-(2-phenylethoxy)benzamide
CID 4956327
4-(4-phenylbutoxy)-N-[2-(2H-tetrazol-5-yl)-3,4-dihydro-1,2-benzoxazin-8-yl]benzamide
CID 19387973
3-[4-(3-phenylpropoxy)phenyl]-N-[3-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]prop-2-enamide
CID 54434575
4-butoxy-N-[4-(3-phenylpropoxy)phenyl]benzamide
CID 17130195
4-butoxy-N-[4-(2-phenylethoxy)phenyl]benzamide
CID 17066999
4-[2-methyl-4-[[4-(4-phenylbutoxy)benzoyl]amino]-3-(2H-tetrazol-5-ylmethyl)indol-1-yl]butanoic acid
CID 59339565
3-[4-(carboxymethoxy)-3-[[4-(4-phenylbutoxy)benzoyl]amino]anilino]-3-oxopropanoic acid
CID 15106511
N-[6-methyl-4-oxo-2-(2H-tetrazol-5-yl)chromen-8-yl]-4-(4-phenylbutoxy)benzamide
CID 15087141
4-octoxy-N-[2-(2H-tetrazol-5-yl)-2,3-dihydro-1-benzofuran-7-yl]benzamide
CID 14884523

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-[7-[[4-(4-phenylbutoxy)benzoyl]amino]-2-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]butanoic acid?
The IUPAC name of 4-oxo-4-[7-[[4-(4-phenylbutoxy)benzoyl]amino]-2-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]butanoic acid (CID 23124632) is 4-oxo-4-[7-[[4-(4-phenylbutoxy)benzoyl]amino]-2-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]butanoic acid.
What is the SMILES notation for 4-oxo-4-[7-[[4-(4-phenylbutoxy)benzoyl]amino]-2-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]butanoic acid?
The canonical SMILES for 4-oxo-4-[7-[[4-(4-phenylbutoxy)benzoyl]amino]-2-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]butanoic acid is O=C(O)CCC(=O)N1CC(c2nn[nH]n2)Oc2cc(NC(=O)c3ccc(OCCCCc4ccccc4)cc3)ccc21.
What is the InChIKey of 4-oxo-4-[7-[[4-(4-phenylbutoxy)benzoyl]amino]-2-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]butanoic acid?
The InChIKey is VCDLJJALEZKKBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N6O6/c37-27(15-16-28(38)39)36-19-26(29-32-34-35-33-29)42-25-18-22(11-14-24(25)36)31-30(40)21-9-12-23(13-10-21)41-17-5-4-8-20-6-2-1-3-7-20/h1-3,6-7,9-14,18,26H,4-5,8,15-17,19H2,(H,31,40)(H,38,39)(H,32,33,34,35).
What are the key properties of 4-oxo-4-[7-[[4-(4-phenylbutoxy)benzoyl]amino]-2-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]butanoic acid?
4-oxo-4-[7-[[4-(4-phenylbutoxy)benzoyl]amino]-2-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]butanoic acid has a molecular weight of 570.61 g/mol, XLogP of 4.19, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-[7-[[4-(4-phenylbutoxy)benzoyl]amino]-2-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]butanoic acid is sourced from PubChem (CID 23124632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).