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

C30H30N2O8 — CID 23124563

IUPAC4-(3-carboxypropanoyl)-8-[[4-(4-phenylbutoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
SMILESO=C(O)CCC(=O)N1CC(C(=O)O)Oc2c(NC(=O)c3ccc(OCCCCc4ccccc4)cc3)cccc21
InChIInChI=1S/C30H30N2O8/c33-26(16-17-27(34)35)32-19-25(30(37)38)40-28-23(10-6-11-24(28)32)31-29(36)21-12-14-22(15-13-21)39-18-5-4-9-20-7-2-1-3-8-20/h1-3,6-8,10-15,25H,4-5,9,16-19H2,(H,31,36)(H,34,35)(H,37,38)
InChIKeyXXFIWZPRMVGKBH-UHFFFAOYSA-N
MW546.58 g/mol
LogP4.38
Rot. Bonds12

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

4-(3-carboxypropanoyl)-8-[[4-(4-phenylbutoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid (PubChem CID 23124563) has the molecular formula C30H30N2O8 and a molecular weight of 546.58 g/mol. Its IUPAC name is 4-(3-carboxypropanoyl)-8-[[4-(4-phenylbutoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid.

Molecular Properties

Compound Name4-(3-carboxypropanoyl)-8-[[4-(4-phenylbutoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
PubChem CID23124563
Molecular FormulaC30H30N2O8
Molecular Weight546.58 g/mol
Exact Mass546.20
IUPAC Name4-(3-carboxypropanoyl)-8-[[4-(4-phenylbutoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
SMILESO=C(O)CCC(=O)N1CC(C(=O)O)Oc2c(NC(=O)c3ccc(OCCCCc4ccccc4)cc3)cccc21
InChIInChI=1S/C30H30N2O8/c33-26(16-17-27(34)35)32-19-25(30(37)38)40-28-23(10-6-11-24(28)32)31-29(36)21-12-14-22(15-13-21)39-18-5-4-9-20-7-2-1-3-8-20/h1-3,6-8,10-15,25H,4-5,9,16-19H2,(H,31,36)(H,34,35)(H,37,38)
InChIKeyXXFIWZPRMVGKBH-UHFFFAOYSA-N
XLogP4.38
TPSA142.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.58
LogP ≤ 54.38
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-(3-carboxypropanoyl)-8-[[4-(4-phenylbutoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
The IUPAC name of 4-(3-carboxypropanoyl)-8-[[4-(4-phenylbutoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid (CID 23124563) is 4-(3-carboxypropanoyl)-8-[[4-(4-phenylbutoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid.
What is the SMILES notation for 4-(3-carboxypropanoyl)-8-[[4-(4-phenylbutoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
The canonical SMILES for 4-(3-carboxypropanoyl)-8-[[4-(4-phenylbutoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid is O=C(O)CCC(=O)N1CC(C(=O)O)Oc2c(NC(=O)c3ccc(OCCCCc4ccccc4)cc3)cccc21.
What is the InChIKey of 4-(3-carboxypropanoyl)-8-[[4-(4-phenylbutoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
The InChIKey is XXFIWZPRMVGKBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O8/c33-26(16-17-27(34)35)32-19-25(30(37)38)40-28-23(10-6-11-24(28)32)31-29(36)21-12-14-22(15-13-21)39-18-5-4-9-20-7-2-1-3-8-20/h1-3,6-8,10-15,25H,4-5,9,16-19H2,(H,31,36)(H,34,35)(H,37,38).
What are the key properties of 4-(3-carboxypropanoyl)-8-[[4-(4-phenylbutoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
4-(3-carboxypropanoyl)-8-[[4-(4-phenylbutoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid has a molecular weight of 546.58 g/mol, XLogP of 4.38, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-carboxypropanoyl)-8-[[4-(4-phenylbutoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid is sourced from PubChem (CID 23124563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).