3-[4-(2-cyclopropyloxy-4,5-difluorophenyl)naphthalen-1-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid

C29H21Cl2F2NO4 — CID 146584486

IUPAC3-[4-(2-cyclopropyloxy-4,5-difluorophenyl)naphthalen-1-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
SMILESO=C(NC(Cc1ccc(-c2cc(F)c(F)cc2OC2CC2)c2ccccc12)C(=O)O)c1c(Cl)cccc1Cl
InChIInChI=1S/C29H21Cl2F2NO4/c30-21-6-3-7-22(31)27(21)28(35)34-25(29(36)37)12-15-8-11-19(18-5-2-1-4-17(15)18)20-13-23(32)24(33)14-26(20)38-16-9-10-16/h1-8,11,13-14,16,25H,9-10,12H2,(H,34,35)(H,36,37)
InChIKeyIWPMCVXCTKUSMY-UHFFFAOYSA-N
MW556.39 g/mol
LogP7.06
Rot. Bonds8

About 3-[4-(2-cyclopropyloxy-4,5-difluorophenyl)naphthalen-1-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid

3-[4-(2-cyclopropyloxy-4,5-difluorophenyl)naphthalen-1-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid (PubChem CID 146584486) has the molecular formula C29H21Cl2F2NO4 and a molecular weight of 556.39 g/mol. Its IUPAC name is 3-[4-(2-cyclopropyloxy-4,5-difluorophenyl)naphthalen-1-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[4-(2-cyclopropyloxy-4,5-difluorophenyl)naphthalen-1-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
PubChem CID146584486
Molecular FormulaC29H21Cl2F2NO4
Molecular Weight556.39 g/mol
Exact Mass555.08
IUPAC Name3-[4-(2-cyclopropyloxy-4,5-difluorophenyl)naphthalen-1-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
SMILESO=C(NC(Cc1ccc(-c2cc(F)c(F)cc2OC2CC2)c2ccccc12)C(=O)O)c1c(Cl)cccc1Cl
InChIInChI=1S/C29H21Cl2F2NO4/c30-21-6-3-7-22(31)27(21)28(35)34-25(29(36)37)12-15-8-11-19(18-5-2-1-4-17(15)18)20-13-23(32)24(33)14-26(20)38-16-9-10-16/h1-8,11,13-14,16,25H,9-10,12H2,(H,34,35)(H,36,37)
InChIKeyIWPMCVXCTKUSMY-UHFFFAOYSA-N
XLogP7.06
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.39
LogP ≤ 57.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-cyclopropyloxy-4,5-difluorophenyl)naphthalen-1-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid?
The IUPAC name of 3-[4-(2-cyclopropyloxy-4,5-difluorophenyl)naphthalen-1-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid (CID 146584486) is 3-[4-(2-cyclopropyloxy-4,5-difluorophenyl)naphthalen-1-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid.
What is the SMILES notation for 3-[4-(2-cyclopropyloxy-4,5-difluorophenyl)naphthalen-1-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid?
The canonical SMILES for 3-[4-(2-cyclopropyloxy-4,5-difluorophenyl)naphthalen-1-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid is O=C(NC(Cc1ccc(-c2cc(F)c(F)cc2OC2CC2)c2ccccc12)C(=O)O)c1c(Cl)cccc1Cl.
What is the InChIKey of 3-[4-(2-cyclopropyloxy-4,5-difluorophenyl)naphthalen-1-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid?
The InChIKey is IWPMCVXCTKUSMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21Cl2F2NO4/c30-21-6-3-7-22(31)27(21)28(35)34-25(29(36)37)12-15-8-11-19(18-5-2-1-4-17(15)18)20-13-23(32)24(33)14-26(20)38-16-9-10-16/h1-8,11,13-14,16,25H,9-10,12H2,(H,34,35)(H,36,37).
What are the key properties of 3-[4-(2-cyclopropyloxy-4,5-difluorophenyl)naphthalen-1-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid?
3-[4-(2-cyclopropyloxy-4,5-difluorophenyl)naphthalen-1-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid has a molecular weight of 556.39 g/mol, XLogP of 7.06, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-cyclopropyloxy-4,5-difluorophenyl)naphthalen-1-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid is sourced from PubChem (CID 146584486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).