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

C29H30N2O8 — CID 23124776

IUPAC4-(3-carboxypropyl)-8-[[4-(2-phenylmethoxyethoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
SMILESO=C(O)CCCN1CC(C(=O)O)Oc2c(NC(=O)c3ccc(OCCOCc4ccccc4)cc3)cccc21
InChIInChI=1S/C29H30N2O8/c32-26(33)10-5-15-31-18-25(29(35)36)39-27-23(8-4-9-24(27)31)30-28(34)21-11-13-22(14-12-21)38-17-16-37-19-20-6-2-1-3-7-20/h1-4,6-9,11-14,25H,5,10,15-19H2,(H,30,34)(H,32,33)(H,35,36)
InChIKeyYOHUQRFLSNARPK-UHFFFAOYSA-N
MW534.57 g/mol
LogP4.05
Rot. Bonds13

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

4-(3-carboxypropyl)-8-[[4-(2-phenylmethoxyethoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid (PubChem CID 23124776) has the molecular formula C29H30N2O8 and a molecular weight of 534.57 g/mol. Its IUPAC name is 4-(3-carboxypropyl)-8-[[4-(2-phenylmethoxyethoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid.

Molecular Properties

Compound Name4-(3-carboxypropyl)-8-[[4-(2-phenylmethoxyethoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
PubChem CID23124776
Molecular FormulaC29H30N2O8
Molecular Weight534.57 g/mol
Exact Mass534.20
IUPAC Name4-(3-carboxypropyl)-8-[[4-(2-phenylmethoxyethoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
SMILESO=C(O)CCCN1CC(C(=O)O)Oc2c(NC(=O)c3ccc(OCCOCc4ccccc4)cc3)cccc21
InChIInChI=1S/C29H30N2O8/c32-26(33)10-5-15-31-18-25(29(35)36)39-27-23(8-4-9-24(27)31)30-28(34)21-11-13-22(14-12-21)38-17-16-37-19-20-6-2-1-3-7-20/h1-4,6-9,11-14,25H,5,10,15-19H2,(H,30,34)(H,32,33)(H,35,36)
InChIKeyYOHUQRFLSNARPK-UHFFFAOYSA-N
XLogP4.05
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 ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-(3-carboxypropyl)-8-[[4-(2-phenylmethoxyethoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid with MolForge

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Related Compounds

4-(3-carboxypropyl)-8-[[4-[4-(4-methylphenyl)butoxy]benzoyl]amino]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 23124693
4-(3-carboxypropyl)-8-[[3-(2-phenylethoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 23124770
4-[2-(tert-butylsulfonylcarbamoyl)-8-[[4-(4-phenylbutoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]butanoic acid
CID 23124619
ethyl 4-(4-methoxy-4-oxobutyl)-8-[[4-(4-phenylbutoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 23124780
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
4-(3-carboxypropyl)-8-(quinoxaline-2-carbonylamino)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 23124602
4-(2-carboxyethyl)-8-[[4-(4-phenylbutoxy)phenyl]methoxy]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 23124607
4-(3-carboxypropyl)-8-[2-[4-(4-phenoxybutyl)phenyl]ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 11443758
4-(3-carboxypropyl)-8-[(E)-2-[4-(5-phenylpentoxy)phenyl]ethenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 23124674
4-(3-carboxypropyl)-8-[2-[4-[4-(2-chloro-6-methylphenoxy)butoxy]phenyl]ethenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 68509305
4-[2-(benzenesulfonylcarbamoyl)-8-[2-[4-(4-phenylbutoxy)phenyl]ethenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]butanoic acid
CID 68509299

Frequently Asked Questions

What is the IUPAC name of 4-(3-carboxypropyl)-8-[[4-(2-phenylmethoxyethoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
The IUPAC name of 4-(3-carboxypropyl)-8-[[4-(2-phenylmethoxyethoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid (CID 23124776) is 4-(3-carboxypropyl)-8-[[4-(2-phenylmethoxyethoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid.
What is the SMILES notation for 4-(3-carboxypropyl)-8-[[4-(2-phenylmethoxyethoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
The canonical SMILES for 4-(3-carboxypropyl)-8-[[4-(2-phenylmethoxyethoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid is O=C(O)CCCN1CC(C(=O)O)Oc2c(NC(=O)c3ccc(OCCOCc4ccccc4)cc3)cccc21.
What is the InChIKey of 4-(3-carboxypropyl)-8-[[4-(2-phenylmethoxyethoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
The InChIKey is YOHUQRFLSNARPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O8/c32-26(33)10-5-15-31-18-25(29(35)36)39-27-23(8-4-9-24(27)31)30-28(34)21-11-13-22(14-12-21)38-17-16-37-19-20-6-2-1-3-7-20/h1-4,6-9,11-14,25H,5,10,15-19H2,(H,30,34)(H,32,33)(H,35,36).
What are the key properties of 4-(3-carboxypropyl)-8-[[4-(2-phenylmethoxyethoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
4-(3-carboxypropyl)-8-[[4-(2-phenylmethoxyethoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid has a molecular weight of 534.57 g/mol, XLogP of 4.05, 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-(2-phenylmethoxyethoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid is sourced from PubChem (CID 23124776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).