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

About 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

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 (PubChem CID 23124724) has the molecular formula C30H29NO6 and a molecular weight of 499.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name	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
PubChem CID	23124724
Molecular Formula	C30H29NO6
Molecular Weight	499.56 g/mol
Exact Mass	499.20
IUPAC Name	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
SMILES	O=C(O)CCCN1CC(C(=O)O)Oc2c(/C=C/c3ccc(OC4Cc5ccccc5C4)cc3)cccc21
InChI	InChI=1S/C30H29NO6/c32-28(33)9-4-16-31-19-27(30(34)35)37-29-21(7-3-8-26(29)31)13-10-20-11-14-24(15-12-20)36-25-17-22-5-1-2-6-23(22)18-25/h1-3,5-8,10-15,25,27H,4,9,16-19H2,(H,32,33)(H,34,35)/b13-10+
InChIKey	ISOXHSIOJBSRII-JLHYYAGUSA-N
XLogP	4.92
TPSA	96.30 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	9
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.56
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is O=C(O)CCCN1CC(C(=O)O)Oc2c(/C=C/c3ccc(OC4Cc5ccccc5C4)cc3)cccc21.

What is the InChIKey of 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?

The InChIKey is ISOXHSIOJBSRII-JLHYYAGUSA-N. The full InChI is InChI=1S/C30H29NO6/c32-28(33)9-4-16-31-19-27(30(34)35)37-29-21(7-3-8-26(29)31)13-10-20-11-14-24(15-12-20)36-25-17-22-5-1-2-6-23(22)18-25/h1-3,5-8,10-15,25,27H,4,9,16-19H2,(H,32,33)(H,34,35)/b13-10+.

What are the key properties of 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?

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 has a molecular weight of 499.56 g/mol, XLogP of 4.92, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 23124724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).