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

C29H30N2O8 — CID 23124716

IUPAC4-(3-carboxypropyl)-8-[[4-(3-phenoxypropoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
SMILESO=C(O)CCCN1CC(C(=O)O)Oc2c(NC(=O)c3ccc(OCCCOc4ccccc4)cc3)cccc21
InChIInChI=1S/C29H30N2O8/c32-26(33)11-5-16-31-19-25(29(35)36)39-27-23(9-4-10-24(27)31)30-28(34)20-12-14-22(15-13-20)38-18-6-17-37-21-7-2-1-3-8-21/h1-4,7-10,12-15,25H,5-6,11,16-19H2,(H,30,34)(H,32,33)(H,35,36)
InChIKeyQJLULXIBQDCMAN-UHFFFAOYSA-N
MW534.57 g/mol
LogP4.30
Rot. Bonds13

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

4-(3-carboxypropyl)-8-[[4-(3-phenoxypropoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid (PubChem CID 23124716) has the molecular formula C29H30N2O8 and a molecular weight of 534.57 g/mol. Its IUPAC name is 4-(3-carboxypropyl)-8-[[4-(3-phenoxypropoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid.

Molecular Properties

Compound Name4-(3-carboxypropyl)-8-[[4-(3-phenoxypropoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
PubChem CID23124716
Molecular FormulaC29H30N2O8
Molecular Weight534.57 g/mol
Exact Mass534.20
IUPAC Name4-(3-carboxypropyl)-8-[[4-(3-phenoxypropoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
SMILESO=C(O)CCCN1CC(C(=O)O)Oc2c(NC(=O)c3ccc(OCCCOc4ccccc4)cc3)cccc21
InChIInChI=1S/C29H30N2O8/c32-26(33)11-5-16-31-19-25(29(35)36)39-27-23(9-4-10-24(27)31)30-28(34)20-12-14-22(15-13-20)38-18-6-17-37-21-7-2-1-3-8-21/h1-4,7-10,12-15,25H,5-6,11,16-19H2,(H,30,34)(H,32,33)(H,35,36)
InChIKeyQJLULXIBQDCMAN-UHFFFAOYSA-N
XLogP4.30
TPSA134.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.57
LogP ≤ 54.30
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-(3-phenoxypropoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
The IUPAC name of 4-(3-carboxypropyl)-8-[[4-(3-phenoxypropoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid (CID 23124716) is 4-(3-carboxypropyl)-8-[[4-(3-phenoxypropoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid.
What is the SMILES notation for 4-(3-carboxypropyl)-8-[[4-(3-phenoxypropoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
The canonical SMILES for 4-(3-carboxypropyl)-8-[[4-(3-phenoxypropoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid is O=C(O)CCCN1CC(C(=O)O)Oc2c(NC(=O)c3ccc(OCCCOc4ccccc4)cc3)cccc21.
What is the InChIKey of 4-(3-carboxypropyl)-8-[[4-(3-phenoxypropoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
The InChIKey is QJLULXIBQDCMAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O8/c32-26(33)11-5-16-31-19-25(29(35)36)39-27-23(9-4-10-24(27)31)30-28(34)20-12-14-22(15-13-20)38-18-6-17-37-21-7-2-1-3-8-21/h1-4,7-10,12-15,25H,5-6,11,16-19H2,(H,30,34)(H,32,33)(H,35,36).
What are the key properties of 4-(3-carboxypropyl)-8-[[4-(3-phenoxypropoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
4-(3-carboxypropyl)-8-[[4-(3-phenoxypropoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid has a molecular weight of 534.57 g/mol, XLogP of 4.30, 13 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-(3-phenoxypropoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid is sourced from PubChem (CID 23124716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).