2-(8-methylidene-3-oxa-22-azahexacyclo[15.8.1.02,15.04,13.05,10.022,26]hexacosa-1(26),2(15),4,6,9,11,13,16-octaen-14-yl)terephthalic acid

C33H27NO5 — CID 118145799

About 2-(8-methylidene-3-oxa-22-azahexacyclo[15.8.1.02,15.04,13.05,10.022,26]hexacosa-1(26),2(15),4,6,9,11,13,16-octaen-14-yl)terephthalic acid

2-(8-methylidene-3-oxa-22-azahexacyclo[15.8.1.02,15.04,13.05,10.022,26]hexacosa-1(26),2(15),4,6,9,11,13,16-octaen-14-yl)terephthalic acid (PubChem CID 118145799) has the molecular formula C33H27NO5 and a molecular weight of 517.58 g/mol. Its IUPAC name is 2-(8-methylidene-3-oxa-22-azahexacyclo[15.8.1.02,15.04,13.05,10.022,26]hexacosa-1(26),2(15),4,6,9,11,13,16-octaen-14-yl)terephthalic acid.

Molecular Properties

• Compound Name: 2-(8-methylidene-3-oxa-22-azahexacyclo[15.8.1.02,15.04,13.05,10.022,26]hexacosa-1(26),2(15),4,6,9,11,13,16-octaen-14-yl)terephthalic acid
• PubChem CID: 118145799
• Molecular Formula: C33H27NO5
• Molecular Weight: 517.58 g/mol
• Exact Mass: 517.19
• IUPAC Name: 2-(8-methylidene-3-oxa-22-azahexacyclo[15.8.1.02,15.04,13.05,10.022,26]hexacosa-1(26),2(15),4,6,9,11,13,16-octaen-14-yl)terephthalic acid
• SMILES: C=c1ccc2c3c(ccc2c1)=C(c1cc(C(=O)O)ccc1C(=O)O)c1cc2c4c(c1O3)CCCN4CCCC2
• InChI: InChI=1S/C33H27NO5/c1-18-7-10-22-19(15-18)8-12-24-28(26-17-21(32(35)36)9-11-23(26)33(37)38)27-16-20-5-2-3-13-34-14-4-6-25(29(20)34)31(27)39-30(22)24/h7-12,15-17H,1-6,13-14H2,(H,35,36)(H,37,38)
• InChIKey: BRCQMJICSGLKRB-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 87.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.58
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(8-methylidene-3-oxa-22-azahexacyclo[15.8.1.02,15.04,13.05,10.022,26]hexacosa-1(26),2(15),4,6,9,11,13,16-octaen-14-yl)terephthalic acid?

The IUPAC name of 2-(8-methylidene-3-oxa-22-azahexacyclo[15.8.1.02,15.04,13.05,10.022,26]hexacosa-1(26),2(15),4,6,9,11,13,16-octaen-14-yl)terephthalic acid (CID 118145799) is 2-(8-methylidene-3-oxa-22-azahexacyclo[15.8.1.02,15.04,13.05,10.022,26]hexacosa-1(26),2(15),4,6,9,11,13,16-octaen-14-yl)terephthalic acid.

What is the SMILES notation for 2-(8-methylidene-3-oxa-22-azahexacyclo[15.8.1.02,15.04,13.05,10.022,26]hexacosa-1(26),2(15),4,6,9,11,13,16-octaen-14-yl)terephthalic acid?

The canonical SMILES for 2-(8-methylidene-3-oxa-22-azahexacyclo[15.8.1.02,15.04,13.05,10.022,26]hexacosa-1(26),2(15),4,6,9,11,13,16-octaen-14-yl)terephthalic acid is C=c1ccc2c3c(ccc2c1)=C(c1cc(C(=O)O)ccc1C(=O)O)c1cc2c4c(c1O3)CCCN4CCCC2.

What is the InChIKey of 2-(8-methylidene-3-oxa-22-azahexacyclo[15.8.1.02,15.04,13.05,10.022,26]hexacosa-1(26),2(15),4,6,9,11,13,16-octaen-14-yl)terephthalic acid?

The InChIKey is BRCQMJICSGLKRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27NO5/c1-18-7-10-22-19(15-18)8-12-24-28(26-17-21(32(35)36)9-11-23(26)33(37)38)27-16-20-5-2-3-13-34-14-4-6-25(29(20)34)31(27)39-30(22)24/h7-12,15-17H,1-6,13-14H2,(H,35,36)(H,37,38).

What are the key properties of 2-(8-methylidene-3-oxa-22-azahexacyclo[15.8.1.02,15.04,13.05,10.022,26]hexacosa-1(26),2(15),4,6,9,11,13,16-octaen-14-yl)terephthalic acid?

2-(8-methylidene-3-oxa-22-azahexacyclo[15.8.1.02,15.04,13.05,10.022,26]hexacosa-1(26),2(15),4,6,9,11,13,16-octaen-14-yl)terephthalic acid has a molecular weight of 517.58 g/mol, XLogP of 5.09, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(8-methylidene-3-oxa-22-azahexacyclo[15.8.1.02,15.04,13.05,10.022,26]hexacosa-1(26),2(15),4,6,9,11,13,16-octaen-14-yl)terephthalic acid is sourced from PubChem (CID 118145799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).