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

C28H28N2O7 — CID 23124770

IUPAC4-(3-carboxypropyl)-8-[[3-(2-phenylethoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
SMILESO=C(O)CCCN1CC(C(=O)O)Oc2c(NC(=O)c3cccc(OCCc4ccccc4)c3)cccc21
InChIInChI=1S/C28H28N2O7/c31-25(32)13-6-15-30-18-24(28(34)35)37-26-22(11-5-12-23(26)30)29-27(33)20-9-4-10-21(17-20)36-16-14-19-7-2-1-3-8-19/h1-5,7-12,17,24H,6,13-16,18H2,(H,29,33)(H,31,32)(H,34,35)
InChIKeyHHMYVCRIKDUKEO-UHFFFAOYSA-N
MW504.54 g/mol
LogP4.08
Rot. Bonds11

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

4-(3-carboxypropyl)-8-[[3-(2-phenylethoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid (PubChem CID 23124770) has the molecular formula C28H28N2O7 and a molecular weight of 504.54 g/mol. Its IUPAC name is 4-(3-carboxypropyl)-8-[[3-(2-phenylethoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid.

Molecular Properties

Compound Name4-(3-carboxypropyl)-8-[[3-(2-phenylethoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
PubChem CID23124770
Molecular FormulaC28H28N2O7
Molecular Weight504.54 g/mol
Exact Mass504.19
IUPAC Name4-(3-carboxypropyl)-8-[[3-(2-phenylethoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
SMILESO=C(O)CCCN1CC(C(=O)O)Oc2c(NC(=O)c3cccc(OCCc4ccccc4)c3)cccc21
InChIInChI=1S/C28H28N2O7/c31-25(32)13-6-15-30-18-24(28(34)35)37-26-22(11-5-12-23(26)30)29-27(33)20-9-4-10-21(17-20)36-16-14-19-7-2-1-3-8-19/h1-5,7-12,17,24H,6,13-16,18H2,(H,29,33)(H,31,32)(H,34,35)
InChIKeyHHMYVCRIKDUKEO-UHFFFAOYSA-N
XLogP4.08
TPSA125.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.54
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Related Compounds

4-(3-carboxypropyl)-8-[[4-(2-phenylmethoxyethoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 23124776
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)-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
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-[(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-(2-carboxyethyl)-8-[[4-(4-phenylbutoxy)phenyl]methoxy]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 23124607
4-[2-(benzenesulfonylcarbamoyl)-8-[2-[4-(4-phenylbutoxy)phenyl]ethenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]butanoic acid
CID 68509299
N-(4-benzamido-3-methylphenyl)-3-(2-phenylethoxy)benzamide
CID 54781723
3-(2-phenylethoxy)-N-[8-[[3-(2-phenylethoxy)benzoyl]amino]octyl]benzamide
CID 17233441
4-(3-carboxypropyl)-8-[(E)-2-[4-(2,3-dihydro-1H-inden-2-yloxy)phenyl]ethenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 23124724

Frequently Asked Questions

What is the IUPAC name of 4-(3-carboxypropyl)-8-[[3-(2-phenylethoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
The IUPAC name of 4-(3-carboxypropyl)-8-[[3-(2-phenylethoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid (CID 23124770) is 4-(3-carboxypropyl)-8-[[3-(2-phenylethoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid.
What is the SMILES notation for 4-(3-carboxypropyl)-8-[[3-(2-phenylethoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
The canonical SMILES for 4-(3-carboxypropyl)-8-[[3-(2-phenylethoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid is O=C(O)CCCN1CC(C(=O)O)Oc2c(NC(=O)c3cccc(OCCc4ccccc4)c3)cccc21.
What is the InChIKey of 4-(3-carboxypropyl)-8-[[3-(2-phenylethoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
The InChIKey is HHMYVCRIKDUKEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O7/c31-25(32)13-6-15-30-18-24(28(34)35)37-26-22(11-5-12-23(26)30)29-27(33)20-9-4-10-21(17-20)36-16-14-19-7-2-1-3-8-19/h1-5,7-12,17,24H,6,13-16,18H2,(H,29,33)(H,31,32)(H,34,35).
What are the key properties of 4-(3-carboxypropyl)-8-[[3-(2-phenylethoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
4-(3-carboxypropyl)-8-[[3-(2-phenylethoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid has a molecular weight of 504.54 g/mol, XLogP of 4.08, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-carboxypropyl)-8-[[3-(2-phenylethoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid is sourced from PubChem (CID 23124770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).