6-chloro-7-[4-[chloro-[2-(cyclopropylmethoxy)-2-phenylethyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid

C29H27Cl2NO6 — CID 123439249

About 6-chloro-7-[4-[chloro-[2-(cyclopropylmethoxy)-2-phenylethyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid

6-chloro-7-[4-[chloro-[2-(cyclopropylmethoxy)-2-phenylethyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid (PubChem CID 123439249) has the molecular formula C29H27Cl2NO6 and a molecular weight of 556.44 g/mol. Its IUPAC name is 6-chloro-7-[4-[chloro-[2-(cyclopropylmethoxy)-2-phenylethyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid.

Molecular Properties

• Compound Name: 6-chloro-7-[4-[chloro-[2-(cyclopropylmethoxy)-2-phenylethyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
• PubChem CID: 123439249
• Molecular Formula: C29H27Cl2NO6
• Molecular Weight: 556.44 g/mol
• Exact Mass: 555.12
• IUPAC Name: 6-chloro-7-[4-[chloro-[2-(cyclopropylmethoxy)-2-phenylethyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
• SMILES: O=C(O)C1CCOc2cc(Oc3ccc(C(=O)N(Cl)CC(OCC4CC4)c4ccccc4)cc3)c(Cl)cc21
• InChI: InChI=1S/C29H27Cl2NO6/c30-24-14-23-22(29(34)35)12-13-36-25(23)15-26(24)38-21-10-8-20(9-11-21)28(33)32(31)16-27(37-17-18-6-7-18)19-4-2-1-3-5-19/h1-5,8-11,14-15,18,22,27H,6-7,12-13,16-17H2,(H,34,35)
• InChIKey: PMCBMRSFSZHKSS-UHFFFAOYSA-N
• XLogP: 6.85
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.44
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-[4-[chloro-[2-(cyclopropylmethoxy)-2-phenylethyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?

The IUPAC name of 6-chloro-7-[4-[chloro-[2-(cyclopropylmethoxy)-2-phenylethyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid (CID 123439249) is 6-chloro-7-[4-[chloro-[2-(cyclopropylmethoxy)-2-phenylethyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid.

What is the SMILES notation for 6-chloro-7-[4-[chloro-[2-(cyclopropylmethoxy)-2-phenylethyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?

The canonical SMILES for 6-chloro-7-[4-[chloro-[2-(cyclopropylmethoxy)-2-phenylethyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid is O=C(O)C1CCOc2cc(Oc3ccc(C(=O)N(Cl)CC(OCC4CC4)c4ccccc4)cc3)c(Cl)cc21.

What is the InChIKey of 6-chloro-7-[4-[chloro-[2-(cyclopropylmethoxy)-2-phenylethyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?

The InChIKey is PMCBMRSFSZHKSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27Cl2NO6/c30-24-14-23-22(29(34)35)12-13-36-25(23)15-26(24)38-21-10-8-20(9-11-21)28(33)32(31)16-27(37-17-18-6-7-18)19-4-2-1-3-5-19/h1-5,8-11,14-15,18,22,27H,6-7,12-13,16-17H2,(H,34,35).

What are the key properties of 6-chloro-7-[4-[chloro-[2-(cyclopropylmethoxy)-2-phenylethyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?

6-chloro-7-[4-[chloro-[2-(cyclopropylmethoxy)-2-phenylethyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid has a molecular weight of 556.44 g/mol, XLogP of 6.85, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-7-[4-[chloro-[2-(cyclopropylmethoxy)-2-phenylethyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid is sourced from PubChem (CID 123439249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).