1-[1-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yloxy)-2-methylpropan-2-yl]-3-phenylurea

C31H27N2O4P — CID 102273550

About 1-[1-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yloxy)-2-methylpropan-2-yl]-3-phenylurea

1-[1-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yloxy)-2-methylpropan-2-yl]-3-phenylurea (PubChem CID 102273550) has the molecular formula C31H27N2O4P and a molecular weight of 522.54 g/mol. Its IUPAC name is 1-[1-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yloxy)-2-methylpropan-2-yl]-3-phenylurea.

Molecular Properties

• Compound Name: 1-[1-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yloxy)-2-methylpropan-2-yl]-3-phenylurea
• PubChem CID: 102273550
• Molecular Formula: C31H27N2O4P
• Molecular Weight: 522.54 g/mol
• Exact Mass: 522.17
• IUPAC Name: 1-[1-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yloxy)-2-methylpropan-2-yl]-3-phenylurea
• SMILES: CC(C)(COp1oc2ccc3ccccc3c2c2c(ccc3ccccc32)o1)NC(=O)Nc1ccccc1
• InChI: InChI=1S/C31H27N2O4P/c1-31(2,33-30(34)32-23-12-4-3-5-13-23)20-35-38-36-26-18-16-21-10-6-8-14-24(21)28(26)29-25-15-9-7-11-22(25)17-19-27(29)37-38/h3-19H,20H2,1-2H3,(H2,32,33,34)
• InChIKey: OLVLYLKCFSXVGB-UHFFFAOYSA-N
• XLogP: 8.63
• TPSA: 76.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.54
LogP ≤ 5	8.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[1-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yloxy)-2-methylpropan-2-yl]-3-phenylurea?

The IUPAC name of 1-[1-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yloxy)-2-methylpropan-2-yl]-3-phenylurea (CID 102273550) is 1-[1-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yloxy)-2-methylpropan-2-yl]-3-phenylurea.

What is the SMILES notation for 1-[1-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yloxy)-2-methylpropan-2-yl]-3-phenylurea?

The canonical SMILES for 1-[1-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yloxy)-2-methylpropan-2-yl]-3-phenylurea is CC(C)(COp1oc2ccc3ccccc3c2c2c(ccc3ccccc32)o1)NC(=O)Nc1ccccc1.

What is the InChIKey of 1-[1-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yloxy)-2-methylpropan-2-yl]-3-phenylurea?

The InChIKey is OLVLYLKCFSXVGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N2O4P/c1-31(2,33-30(34)32-23-12-4-3-5-13-23)20-35-38-36-26-18-16-21-10-6-8-14-24(21)28(26)29-25-15-9-7-11-22(25)17-19-27(29)37-38/h3-19H,20H2,1-2H3,(H2,32,33,34).

What are the key properties of 1-[1-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yloxy)-2-methylpropan-2-yl]-3-phenylurea?

1-[1-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yloxy)-2-methylpropan-2-yl]-3-phenylurea has a molecular weight of 522.54 g/mol, XLogP of 8.63, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yloxy)-2-methylpropan-2-yl]-3-phenylurea is sourced from PubChem (CID 102273550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).