4-(3-carboxypropyl)-8-[[4-(4-phenoxybutoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid

C30H32N2O8 — CID 11284237

IUPAC4-(3-carboxypropyl)-8-[[4-(4-phenoxybutoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
SMILESO=C(O)CCCN1CC(C(=O)O)Oc2c(NC(=O)c3ccc(OCCCCOc4ccccc4)cc3)cccc21
InChIInChI=1S/C30H32N2O8/c33-27(34)12-7-17-32-20-26(30(36)37)40-28-24(10-6-11-25(28)32)31-29(35)21-13-15-23(16-14-21)39-19-5-4-18-38-22-8-2-1-3-9-22/h1-3,6,8-11,13-16,26H,4-5,7,12,17-20H2,(H,31,35)(H,33,34)(H,36,37)
InChIKeyIRNLQQDWCBJNCF-UHFFFAOYSA-N
MW548.59 g/mol
LogP4.69
Rot. Bonds14

About 4-(3-carboxypropyl)-8-[[4-(4-phenoxybutoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid

4-(3-carboxypropyl)-8-[[4-(4-phenoxybutoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid (PubChem CID 11284237) has the molecular formula C30H32N2O8 and a molecular weight of 548.59 g/mol. Its IUPAC name is 4-(3-carboxypropyl)-8-[[4-(4-phenoxybutoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid.

Molecular Properties

Compound Name4-(3-carboxypropyl)-8-[[4-(4-phenoxybutoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
PubChem CID11284237
Molecular FormulaC30H32N2O8
Molecular Weight548.59 g/mol
Exact Mass548.22
IUPAC Name4-(3-carboxypropyl)-8-[[4-(4-phenoxybutoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
SMILESO=C(O)CCCN1CC(C(=O)O)Oc2c(NC(=O)c3ccc(OCCCCOc4ccccc4)cc3)cccc21
InChIInChI=1S/C30H32N2O8/c33-27(34)12-7-17-32-20-26(30(36)37)40-28-24(10-6-11-25(28)32)31-29(35)21-13-15-23(16-14-21)39-19-5-4-18-38-22-8-2-1-3-9-22/h1-3,6,8-11,13-16,26H,4-5,7,12,17-20H2,(H,31,35)(H,33,34)(H,36,37)
InChIKeyIRNLQQDWCBJNCF-UHFFFAOYSA-N
XLogP4.69
TPSA134.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.59
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-(3-carboxypropyl)-8-[[4-(4-phenoxybutoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
The IUPAC name of 4-(3-carboxypropyl)-8-[[4-(4-phenoxybutoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid (CID 11284237) is 4-(3-carboxypropyl)-8-[[4-(4-phenoxybutoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid.
What is the SMILES notation for 4-(3-carboxypropyl)-8-[[4-(4-phenoxybutoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
The canonical SMILES for 4-(3-carboxypropyl)-8-[[4-(4-phenoxybutoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid is O=C(O)CCCN1CC(C(=O)O)Oc2c(NC(=O)c3ccc(OCCCCOc4ccccc4)cc3)cccc21.
What is the InChIKey of 4-(3-carboxypropyl)-8-[[4-(4-phenoxybutoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
The InChIKey is IRNLQQDWCBJNCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O8/c33-27(34)12-7-17-32-20-26(30(36)37)40-28-24(10-6-11-25(28)32)31-29(35)21-13-15-23(16-14-21)39-19-5-4-18-38-22-8-2-1-3-9-22/h1-3,6,8-11,13-16,26H,4-5,7,12,17-20H2,(H,31,35)(H,33,34)(H,36,37).
What are the key properties of 4-(3-carboxypropyl)-8-[[4-(4-phenoxybutoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
4-(3-carboxypropyl)-8-[[4-(4-phenoxybutoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid has a molecular weight of 548.59 g/mol, XLogP of 4.69, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-carboxypropyl)-8-[[4-(4-phenoxybutoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid is sourced from PubChem (CID 11284237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).