[2-oxo-3-[[4-[2-[4-(prop-1-en-2-yloxymethylamino)phenyl]ethyl]phenyl]carbamoyl]chromen-7-yl] 2-methylprop-2-enoate

C32H30N2O6 — CID 153429300

About [2-oxo-3-[[4-[2-[4-(prop-1-en-2-yloxymethylamino)phenyl]ethyl]phenyl]carbamoyl]chromen-7-yl] 2-methylprop-2-enoate

[2-oxo-3-[[4-[2-[4-(prop-1-en-2-yloxymethylamino)phenyl]ethyl]phenyl]carbamoyl]chromen-7-yl] 2-methylprop-2-enoate (PubChem CID 153429300) has the molecular formula C32H30N2O6 and a molecular weight of 538.60 g/mol. Its IUPAC name is [2-oxo-3-[[4-[2-[4-(prop-1-en-2-yloxymethylamino)phenyl]ethyl]phenyl]carbamoyl]chromen-7-yl] 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [2-oxo-3-[[4-[2-[4-(prop-1-en-2-yloxymethylamino)phenyl]ethyl]phenyl]carbamoyl]chromen-7-yl] 2-methylprop-2-enoate
• PubChem CID: 153429300
• Molecular Formula: C32H30N2O6
• Molecular Weight: 538.60 g/mol
• Exact Mass: 538.21
• IUPAC Name: [2-oxo-3-[[4-[2-[4-(prop-1-en-2-yloxymethylamino)phenyl]ethyl]phenyl]carbamoyl]chromen-7-yl] 2-methylprop-2-enoate
• SMILES: C=C(C)OCNc1ccc(CCc2ccc(NC(=O)c3cc4ccc(OC(=O)C(=C)C)cc4oc3=O)cc2)cc1
• InChI: InChI=1S/C32H30N2O6/c1-20(2)31(36)39-27-16-11-24-17-28(32(37)40-29(24)18-27)30(35)34-26-14-9-23(10-15-26)6-5-22-7-12-25(13-8-22)33-19-38-21(3)4/h7-18,33H,1,3,5-6,19H2,2,4H3,(H,34,35)
• InChIKey: FDPPCIGDDPLOTP-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 106.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.60
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-oxo-3-[[4-[2-[4-(prop-1-en-2-yloxymethylamino)phenyl]ethyl]phenyl]carbamoyl]chromen-7-yl] 2-methylprop-2-enoate?

The IUPAC name of [2-oxo-3-[[4-[2-[4-(prop-1-en-2-yloxymethylamino)phenyl]ethyl]phenyl]carbamoyl]chromen-7-yl] 2-methylprop-2-enoate (CID 153429300) is [2-oxo-3-[[4-[2-[4-(prop-1-en-2-yloxymethylamino)phenyl]ethyl]phenyl]carbamoyl]chromen-7-yl] 2-methylprop-2-enoate.

What is the SMILES notation for [2-oxo-3-[[4-[2-[4-(prop-1-en-2-yloxymethylamino)phenyl]ethyl]phenyl]carbamoyl]chromen-7-yl] 2-methylprop-2-enoate?

The canonical SMILES for [2-oxo-3-[[4-[2-[4-(prop-1-en-2-yloxymethylamino)phenyl]ethyl]phenyl]carbamoyl]chromen-7-yl] 2-methylprop-2-enoate is C=C(C)OCNc1ccc(CCc2ccc(NC(=O)c3cc4ccc(OC(=O)C(=C)C)cc4oc3=O)cc2)cc1.

What is the InChIKey of [2-oxo-3-[[4-[2-[4-(prop-1-en-2-yloxymethylamino)phenyl]ethyl]phenyl]carbamoyl]chromen-7-yl] 2-methylprop-2-enoate?

The InChIKey is FDPPCIGDDPLOTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N2O6/c1-20(2)31(36)39-27-16-11-24-17-28(32(37)40-29(24)18-27)30(35)34-26-14-9-23(10-15-26)6-5-22-7-12-25(13-8-22)33-19-38-21(3)4/h7-18,33H,1,3,5-6,19H2,2,4H3,(H,34,35).

What are the key properties of [2-oxo-3-[[4-[2-[4-(prop-1-en-2-yloxymethylamino)phenyl]ethyl]phenyl]carbamoyl]chromen-7-yl] 2-methylprop-2-enoate?

[2-oxo-3-[[4-[2-[4-(prop-1-en-2-yloxymethylamino)phenyl]ethyl]phenyl]carbamoyl]chromen-7-yl] 2-methylprop-2-enoate has a molecular weight of 538.60 g/mol, XLogP of 6.23, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-oxo-3-[[4-[2-[4-(prop-1-en-2-yloxymethylamino)phenyl]ethyl]phenyl]carbamoyl]chromen-7-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 153429300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).