4-(3-carboxypropyl)-8-[2-[4-(4-phenoxybutyl)phenyl]ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid

C31H35NO6 — CID 11443758

IUPAC4-(3-carboxypropyl)-8-[2-[4-(4-phenoxybutyl)phenyl]ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
SMILESO=C(O)CCCN1CC(C(=O)O)Oc2c(CCc3ccc(CCCCOc4ccccc4)cc3)cccc21
InChIInChI=1S/C31H35NO6/c33-29(34)13-7-20-32-22-28(31(35)36)38-30-25(9-6-12-27(30)32)19-18-24-16-14-23(15-17-24)8-4-5-21-37-26-10-2-1-3-11-26/h1-3,6,9-12,14-17,28H,4-5,7-8,13,18-22H2,(H,33,34)(H,35,36)
InChIKeyPBHFHKGWGIKMPW-UHFFFAOYSA-N
MW517.62 g/mol
LogP5.39
Rot. Bonds14

About 4-(3-carboxypropyl)-8-[2-[4-(4-phenoxybutyl)phenyl]ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid

4-(3-carboxypropyl)-8-[2-[4-(4-phenoxybutyl)phenyl]ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid (PubChem CID 11443758) has the molecular formula C31H35NO6 and a molecular weight of 517.62 g/mol. Its IUPAC name is 4-(3-carboxypropyl)-8-[2-[4-(4-phenoxybutyl)phenyl]ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid.

Molecular Properties

Compound Name4-(3-carboxypropyl)-8-[2-[4-(4-phenoxybutyl)phenyl]ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
PubChem CID11443758
Molecular FormulaC31H35NO6
Molecular Weight517.62 g/mol
Exact Mass517.25
IUPAC Name4-(3-carboxypropyl)-8-[2-[4-(4-phenoxybutyl)phenyl]ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
SMILESO=C(O)CCCN1CC(C(=O)O)Oc2c(CCc3ccc(CCCCOc4ccccc4)cc3)cccc21
InChIInChI=1S/C31H35NO6/c33-29(34)13-7-20-32-22-28(31(35)36)38-30-25(9-6-12-27(30)32)19-18-24-16-14-23(15-17-24)8-4-5-21-37-26-10-2-1-3-11-26/h1-3,6,9-12,14-17,28H,4-5,7-8,13,18-22H2,(H,33,34)(H,35,36)
InChIKeyPBHFHKGWGIKMPW-UHFFFAOYSA-N
XLogP5.39
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.62
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(3-carboxypropyl)-8-[2-[4-(4-phenoxybutyl)phenyl]ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid with MolForge

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Related Compounds

4-(3-carboxypropyl)-8-[(E)-2-[4-(5-phenylpentoxy)phenyl]ethenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 23124674
4-(2-carboxyethyl)-8-[[4-(4-phenylbutoxy)phenyl]methoxy]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 23124607
4-(3-carboxypropyl)-8-[[4-[4-(4-methylphenyl)butoxy]benzoyl]amino]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 23124693
4-(4-methoxy-4-oxobutyl)-8-[[4-(4-phenylbutoxy)phenyl]methylamino]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 90899571
4-(3-carboxypropyl)-8-[[3-(2-phenylethoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 23124770
4-(3-carboxypropyl)-7-[[4-(4-phenylbutoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 23124688
4-[2-(benzenesulfonylcarbamoyl)-8-[2-[4-(4-phenylbutoxy)phenyl]ethenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]butanoic acid
CID 68509299
4-[2-(tert-butylsulfonylcarbamoyl)-8-[[4-(4-phenylbutoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]butanoic acid
CID 23124619
4-(3-carboxypropyl)-8-[[4-(2-phenylmethoxyethoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 23124776
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
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

Frequently Asked Questions

What is the IUPAC name of 4-(3-carboxypropyl)-8-[2-[4-(4-phenoxybutyl)phenyl]ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
The IUPAC name of 4-(3-carboxypropyl)-8-[2-[4-(4-phenoxybutyl)phenyl]ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid (CID 11443758) is 4-(3-carboxypropyl)-8-[2-[4-(4-phenoxybutyl)phenyl]ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid.
What is the SMILES notation for 4-(3-carboxypropyl)-8-[2-[4-(4-phenoxybutyl)phenyl]ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
The canonical SMILES for 4-(3-carboxypropyl)-8-[2-[4-(4-phenoxybutyl)phenyl]ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid is O=C(O)CCCN1CC(C(=O)O)Oc2c(CCc3ccc(CCCCOc4ccccc4)cc3)cccc21.
What is the InChIKey of 4-(3-carboxypropyl)-8-[2-[4-(4-phenoxybutyl)phenyl]ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
The InChIKey is PBHFHKGWGIKMPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35NO6/c33-29(34)13-7-20-32-22-28(31(35)36)38-30-25(9-6-12-27(30)32)19-18-24-16-14-23(15-17-24)8-4-5-21-37-26-10-2-1-3-11-26/h1-3,6,9-12,14-17,28H,4-5,7-8,13,18-22H2,(H,33,34)(H,35,36).
What are the key properties of 4-(3-carboxypropyl)-8-[2-[4-(4-phenoxybutyl)phenyl]ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
4-(3-carboxypropyl)-8-[2-[4-(4-phenoxybutyl)phenyl]ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid has a molecular weight of 517.62 g/mol, XLogP of 5.39, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-carboxypropyl)-8-[2-[4-(4-phenoxybutyl)phenyl]ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid is sourced from PubChem (CID 11443758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).