sodium 6-chloro-7-[4-[[1-[(2-methylpropan-2-yl)oxy]-2-phenylethyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate

C29H29ClNNaO6 — CID 67081035

About sodium 6-chloro-7-[4-[[1-[(2-methylpropan-2-yl)oxy]-2-phenylethyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate

sodium 6-chloro-7-[4-[[1-[(2-methylpropan-2-yl)oxy]-2-phenylethyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate (PubChem CID 67081035) has the molecular formula C29H29ClNNaO6 and a molecular weight of 546.00 g/mol. Its IUPAC name is sodium 6-chloro-7-[4-[[1-[(2-methylpropan-2-yl)oxy]-2-phenylethyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate.

Molecular Properties

• Compound Name: sodium 6-chloro-7-[4-[[1-[(2-methylpropan-2-yl)oxy]-2-phenylethyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
• PubChem CID: 67081035
• Molecular Formula: C29H29ClNNaO6
• Molecular Weight: 546.00 g/mol
• Exact Mass: 545.16
• IUPAC Name: sodium 6-chloro-7-[4-[[1-[(2-methylpropan-2-yl)oxy]-2-phenylethyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
• SMILES: CC(C)(C)OC(Cc1ccccc1)NC(=O)c1ccc(Oc2cc3c(cc2Cl)C(C(=O)[O-])CCO3)cc1.[Na+]
• InChI: InChI=1S/C29H30ClNO6.Na/c1-29(2,3)37-26(15-18-7-5-4-6-8-18)31-27(32)19-9-11-20(12-10-19)36-25-17-24-22(16-23(25)30)21(28(33)34)13-14-35-24;/h4-12,16-17,21,26H,13-15H2,1-3H3,(H,31,32)(H,33,34);/q;+1/p-1
• InChIKey: QYKIMHQRIGPVIB-UHFFFAOYSA-M
• XLogP: 1.87
• TPSA: 96.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.00
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium 6-chloro-7-[4-[[1-[(2-methylpropan-2-yl)oxy]-2-phenylethyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate?

The IUPAC name of sodium 6-chloro-7-[4-[[1-[(2-methylpropan-2-yl)oxy]-2-phenylethyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate (CID 67081035) is sodium 6-chloro-7-[4-[[1-[(2-methylpropan-2-yl)oxy]-2-phenylethyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate.

What is the SMILES notation for sodium 6-chloro-7-[4-[[1-[(2-methylpropan-2-yl)oxy]-2-phenylethyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate?

The canonical SMILES for sodium 6-chloro-7-[4-[[1-[(2-methylpropan-2-yl)oxy]-2-phenylethyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate is CC(C)(C)OC(Cc1ccccc1)NC(=O)c1ccc(Oc2cc3c(cc2Cl)C(C(=O)[O-])CCO3)cc1.[Na+].

What is the InChIKey of sodium 6-chloro-7-[4-[[1-[(2-methylpropan-2-yl)oxy]-2-phenylethyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate?

The InChIKey is QYKIMHQRIGPVIB-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H30ClNO6.Na/c1-29(2,3)37-26(15-18-7-5-4-6-8-18)31-27(32)19-9-11-20(12-10-19)36-25-17-24-22(16-23(25)30)21(28(33)34)13-14-35-24;/h4-12,16-17,21,26H,13-15H2,1-3H3,(H,31,32)(H,33,34);/q;+1/p-1.

What are the key properties of sodium 6-chloro-7-[4-[[1-[(2-methylpropan-2-yl)oxy]-2-phenylethyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate?

sodium 6-chloro-7-[4-[[1-[(2-methylpropan-2-yl)oxy]-2-phenylethyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate has a molecular weight of 546.00 g/mol, XLogP of 1.87, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 6-chloro-7-[4-[[1-[(2-methylpropan-2-yl)oxy]-2-phenylethyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate is sourced from PubChem (CID 67081035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).