4-(2-carboxyethyl)-8-[[4-(4-phenylbutoxy)phenyl]methoxy]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid

C29H31NO7 — CID 23124607

IUPAC4-(2-carboxyethyl)-8-[[4-(4-phenylbutoxy)phenyl]methoxy]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
SMILESO=C(O)CCN1CC(C(=O)O)Oc2c(OCc3ccc(OCCCCc4ccccc4)cc3)cccc21
InChIInChI=1S/C29H31NO7/c31-27(32)16-17-30-19-26(29(33)34)37-28-24(30)10-6-11-25(28)36-20-22-12-14-23(15-13-22)35-18-5-4-9-21-7-2-1-3-8-21/h1-3,6-8,10-15,26H,4-5,9,16-20H2,(H,31,32)(H,33,34)
InChIKeyUKDUHQUZXPVVTC-UHFFFAOYSA-N
MW505.57 g/mol
LogP4.79
Rot. Bonds13

About 4-(2-carboxyethyl)-8-[[4-(4-phenylbutoxy)phenyl]methoxy]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid

4-(2-carboxyethyl)-8-[[4-(4-phenylbutoxy)phenyl]methoxy]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid (PubChem CID 23124607) has the molecular formula C29H31NO7 and a molecular weight of 505.57 g/mol. Its IUPAC name is 4-(2-carboxyethyl)-8-[[4-(4-phenylbutoxy)phenyl]methoxy]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid.

Molecular Properties

Compound Name4-(2-carboxyethyl)-8-[[4-(4-phenylbutoxy)phenyl]methoxy]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
PubChem CID23124607
Molecular FormulaC29H31NO7
Molecular Weight505.57 g/mol
Exact Mass505.21
IUPAC Name4-(2-carboxyethyl)-8-[[4-(4-phenylbutoxy)phenyl]methoxy]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
SMILESO=C(O)CCN1CC(C(=O)O)Oc2c(OCc3ccc(OCCCCc4ccccc4)cc3)cccc21
InChIInChI=1S/C29H31NO7/c31-27(32)16-17-30-19-26(29(33)34)37-28-24(30)10-6-11-25(28)36-20-22-12-14-23(15-13-22)35-18-5-4-9-21-7-2-1-3-8-21/h1-3,6-8,10-15,26H,4-5,9,16-20H2,(H,31,32)(H,33,34)
InChIKeyUKDUHQUZXPVVTC-UHFFFAOYSA-N
XLogP4.79
TPSA105.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.57
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-(2-carboxyethyl)-8-[[4-(4-phenylbutoxy)phenyl]methoxy]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid with MolForge

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Related Compounds

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-(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-[[4-[4-(4-methylphenyl)butoxy]benzoyl]amino]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 23124693
4-(3-carboxypropyl)-8-[[4-(2-phenylmethoxyethoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 23124776
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-(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-(3-carboxypropyl)-8-[2-[4-[4-(2-chloro-6-methylphenoxy)butoxy]phenyl]ethenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 68509305
6-(4-phenylmethoxyphenyl)hexanoic acid
CID 138486172

Frequently Asked Questions

What is the IUPAC name of 4-(2-carboxyethyl)-8-[[4-(4-phenylbutoxy)phenyl]methoxy]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
The IUPAC name of 4-(2-carboxyethyl)-8-[[4-(4-phenylbutoxy)phenyl]methoxy]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid (CID 23124607) is 4-(2-carboxyethyl)-8-[[4-(4-phenylbutoxy)phenyl]methoxy]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid.
What is the SMILES notation for 4-(2-carboxyethyl)-8-[[4-(4-phenylbutoxy)phenyl]methoxy]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
The canonical SMILES for 4-(2-carboxyethyl)-8-[[4-(4-phenylbutoxy)phenyl]methoxy]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid is O=C(O)CCN1CC(C(=O)O)Oc2c(OCc3ccc(OCCCCc4ccccc4)cc3)cccc21.
What is the InChIKey of 4-(2-carboxyethyl)-8-[[4-(4-phenylbutoxy)phenyl]methoxy]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
The InChIKey is UKDUHQUZXPVVTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31NO7/c31-27(32)16-17-30-19-26(29(33)34)37-28-24(30)10-6-11-25(28)36-20-22-12-14-23(15-13-22)35-18-5-4-9-21-7-2-1-3-8-21/h1-3,6-8,10-15,26H,4-5,9,16-20H2,(H,31,32)(H,33,34).
What are the key properties of 4-(2-carboxyethyl)-8-[[4-(4-phenylbutoxy)phenyl]methoxy]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
4-(2-carboxyethyl)-8-[[4-(4-phenylbutoxy)phenyl]methoxy]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid has a molecular weight of 505.57 g/mol, XLogP of 4.79, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-carboxyethyl)-8-[[4-(4-phenylbutoxy)phenyl]methoxy]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid is sourced from PubChem (CID 23124607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).