4-(5-carboxypentanoyl)-8-[[4-(4-phenylbutoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid

C32H34N2O8 — CID 23124629

IUPAC4-(5-carboxypentanoyl)-8-[[4-(4-phenylbutoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
SMILESO=C(O)CCCCC(=O)N1CC(C(=O)O)Oc2c(NC(=O)c3ccc(OCCCCc4ccccc4)cc3)cccc21
InChIInChI=1S/C32H34N2O8/c35-28(14-4-5-15-29(36)37)34-21-27(32(39)40)42-30-25(12-8-13-26(30)34)33-31(38)23-16-18-24(19-17-23)41-20-7-6-11-22-9-2-1-3-10-22/h1-3,8-10,12-13,16-19,27H,4-7,11,14-15,20-21H2,(H,33,38)(H,36,37)(H,39,40)
InChIKeyGDNFOLXYEODGCP-UHFFFAOYSA-N
MW574.63 g/mol
LogP5.16
Rot. Bonds14

About 4-(5-carboxypentanoyl)-8-[[4-(4-phenylbutoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid

4-(5-carboxypentanoyl)-8-[[4-(4-phenylbutoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid (PubChem CID 23124629) has the molecular formula C32H34N2O8 and a molecular weight of 574.63 g/mol. Its IUPAC name is 4-(5-carboxypentanoyl)-8-[[4-(4-phenylbutoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid.

Molecular Properties

Compound Name4-(5-carboxypentanoyl)-8-[[4-(4-phenylbutoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
PubChem CID23124629
Molecular FormulaC32H34N2O8
Molecular Weight574.63 g/mol
Exact Mass574.23
IUPAC Name4-(5-carboxypentanoyl)-8-[[4-(4-phenylbutoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
SMILESO=C(O)CCCCC(=O)N1CC(C(=O)O)Oc2c(NC(=O)c3ccc(OCCCCc4ccccc4)cc3)cccc21
InChIInChI=1S/C32H34N2O8/c35-28(14-4-5-15-29(36)37)34-21-27(32(39)40)42-30-25(12-8-13-26(30)34)33-31(38)23-16-18-24(19-17-23)41-20-7-6-11-22-9-2-1-3-10-22/h1-3,8-10,12-13,16-19,27H,4-7,11,14-15,20-21H2,(H,33,38)(H,36,37)(H,39,40)
InChIKeyGDNFOLXYEODGCP-UHFFFAOYSA-N
XLogP5.16
TPSA142.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.63
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(5-carboxypentanoyl)-8-[[4-(4-phenylbutoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
The IUPAC name of 4-(5-carboxypentanoyl)-8-[[4-(4-phenylbutoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid (CID 23124629) is 4-(5-carboxypentanoyl)-8-[[4-(4-phenylbutoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid.
What is the SMILES notation for 4-(5-carboxypentanoyl)-8-[[4-(4-phenylbutoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
The canonical SMILES for 4-(5-carboxypentanoyl)-8-[[4-(4-phenylbutoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid is O=C(O)CCCCC(=O)N1CC(C(=O)O)Oc2c(NC(=O)c3ccc(OCCCCc4ccccc4)cc3)cccc21.
What is the InChIKey of 4-(5-carboxypentanoyl)-8-[[4-(4-phenylbutoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
The InChIKey is GDNFOLXYEODGCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N2O8/c35-28(14-4-5-15-29(36)37)34-21-27(32(39)40)42-30-25(12-8-13-26(30)34)33-31(38)23-16-18-24(19-17-23)41-20-7-6-11-22-9-2-1-3-10-22/h1-3,8-10,12-13,16-19,27H,4-7,11,14-15,20-21H2,(H,33,38)(H,36,37)(H,39,40).
What are the key properties of 4-(5-carboxypentanoyl)-8-[[4-(4-phenylbutoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
4-(5-carboxypentanoyl)-8-[[4-(4-phenylbutoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid has a molecular weight of 574.63 g/mol, XLogP of 5.16, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-carboxypentanoyl)-8-[[4-(4-phenylbutoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid is sourced from PubChem (CID 23124629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).