3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[5-(phenylcarbamoyl)-1,3-dioxolane-4-carbonyl]amino]propanoic acid

C27H24Cl2N2O7 — CID 11295932

About 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[5-(phenylcarbamoyl)-1,3-dioxolane-4-carbonyl]amino]propanoic acid

3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[5-(phenylcarbamoyl)-1,3-dioxolane-4-carbonyl]amino]propanoic acid (PubChem CID 11295932) has the molecular formula C27H24Cl2N2O7 and a molecular weight of 559.40 g/mol. Its IUPAC name is 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[5-(phenylcarbamoyl)-1,3-dioxolane-4-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[5-(phenylcarbamoyl)-1,3-dioxolane-4-carbonyl]amino]propanoic acid
• PubChem CID: 11295932
• Molecular Formula: C27H24Cl2N2O7
• Molecular Weight: 559.40 g/mol
• Exact Mass: 558.10
• IUPAC Name: 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[5-(phenylcarbamoyl)-1,3-dioxolane-4-carbonyl]amino]propanoic acid
• SMILES: O=C(O)C(Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)NC(=O)C1OCOC1C(=O)Nc1ccccc1
• InChI: InChI=1S/C27H24Cl2N2O7/c28-20-7-4-8-21(29)19(20)14-36-18-11-9-16(10-12-18)13-22(27(34)35)31-26(33)24-23(37-15-38-24)25(32)30-17-5-2-1-3-6-17/h1-12,22-24H,13-15H2,(H,30,32)(H,31,33)(H,34,35)
• InChIKey: SZOWGISRGUDCPN-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 123.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.40
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[5-(phenylcarbamoyl)-1,3-dioxolane-4-carbonyl]amino]propanoic acid?

The IUPAC name of 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[5-(phenylcarbamoyl)-1,3-dioxolane-4-carbonyl]amino]propanoic acid (CID 11295932) is 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[5-(phenylcarbamoyl)-1,3-dioxolane-4-carbonyl]amino]propanoic acid.

What is the SMILES notation for 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[5-(phenylcarbamoyl)-1,3-dioxolane-4-carbonyl]amino]propanoic acid?

The canonical SMILES for 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[5-(phenylcarbamoyl)-1,3-dioxolane-4-carbonyl]amino]propanoic acid is O=C(O)C(Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)NC(=O)C1OCOC1C(=O)Nc1ccccc1.

What is the InChIKey of 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[5-(phenylcarbamoyl)-1,3-dioxolane-4-carbonyl]amino]propanoic acid?

The InChIKey is SZOWGISRGUDCPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24Cl2N2O7/c28-20-7-4-8-21(29)19(20)14-36-18-11-9-16(10-12-18)13-22(27(34)35)31-26(33)24-23(37-15-38-24)25(32)30-17-5-2-1-3-6-17/h1-12,22-24H,13-15H2,(H,30,32)(H,31,33)(H,34,35).

What are the key properties of 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[5-(phenylcarbamoyl)-1,3-dioxolane-4-carbonyl]amino]propanoic acid?

3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[5-(phenylcarbamoyl)-1,3-dioxolane-4-carbonyl]amino]propanoic acid has a molecular weight of 559.40 g/mol, XLogP of 4.06, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[5-(phenylcarbamoyl)-1,3-dioxolane-4-carbonyl]amino]propanoic acid is sourced from PubChem (CID 11295932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).