2-[[6-[3-[4-[(3-chlorophenyl)-phenylmethyl]pyrazol-1-yl]prop-1-enyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid

C31H29ClN2O3 — CID 67699755

About 2-[[6-[3-[4-[(3-chlorophenyl)-phenylmethyl]pyrazol-1-yl]prop-1-enyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid

2-[[6-[3-[4-[(3-chlorophenyl)-phenylmethyl]pyrazol-1-yl]prop-1-enyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid (PubChem CID 67699755) has the molecular formula C31H29ClN2O3 and a molecular weight of 513.04 g/mol. Its IUPAC name is 2-[[6-[3-[4-[(3-chlorophenyl)-phenylmethyl]pyrazol-1-yl]prop-1-enyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid.

Molecular Properties

• Compound Name: 2-[[6-[3-[4-[(3-chlorophenyl)-phenylmethyl]pyrazol-1-yl]prop-1-enyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
• PubChem CID: 67699755
• Molecular Formula: C31H29ClN2O3
• Molecular Weight: 513.04 g/mol
• Exact Mass: 512.19
• IUPAC Name: 2-[[6-[3-[4-[(3-chlorophenyl)-phenylmethyl]pyrazol-1-yl]prop-1-enyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
• SMILES: O=C(O)COc1cccc2c1CCC(C=CCn1cc(C(c3ccccc3)c3cccc(Cl)c3)cn1)C2
• InChI: InChI=1S/C31H29ClN2O3/c32-27-12-4-11-25(18-27)31(23-8-2-1-3-9-23)26-19-33-34(20-26)16-6-7-22-14-15-28-24(17-22)10-5-13-29(28)37-21-30(35)36/h1-13,18-20,22,31H,14-17,21H2,(H,35,36)
• InChIKey: QQUTYPZBLYGKPI-UHFFFAOYSA-N
• XLogP: 6.54
• TPSA: 64.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.04
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[3-[4-[(3-chlorophenyl)-phenylmethyl]pyrazol-1-yl]prop-1-enyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?

The IUPAC name of 2-[[6-[3-[4-[(3-chlorophenyl)-phenylmethyl]pyrazol-1-yl]prop-1-enyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid (CID 67699755) is 2-[[6-[3-[4-[(3-chlorophenyl)-phenylmethyl]pyrazol-1-yl]prop-1-enyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid.

What is the SMILES notation for 2-[[6-[3-[4-[(3-chlorophenyl)-phenylmethyl]pyrazol-1-yl]prop-1-enyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?

The canonical SMILES for 2-[[6-[3-[4-[(3-chlorophenyl)-phenylmethyl]pyrazol-1-yl]prop-1-enyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid is O=C(O)COc1cccc2c1CCC(C=CCn1cc(C(c3ccccc3)c3cccc(Cl)c3)cn1)C2.

What is the InChIKey of 2-[[6-[3-[4-[(3-chlorophenyl)-phenylmethyl]pyrazol-1-yl]prop-1-enyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?

The InChIKey is QQUTYPZBLYGKPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClN2O3/c32-27-12-4-11-25(18-27)31(23-8-2-1-3-9-23)26-19-33-34(20-26)16-6-7-22-14-15-28-24(17-22)10-5-13-29(28)37-21-30(35)36/h1-13,18-20,22,31H,14-17,21H2,(H,35,36).

What are the key properties of 2-[[6-[3-[4-[(3-chlorophenyl)-phenylmethyl]pyrazol-1-yl]prop-1-enyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?

2-[[6-[3-[4-[(3-chlorophenyl)-phenylmethyl]pyrazol-1-yl]prop-1-enyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid has a molecular weight of 513.04 g/mol, XLogP of 6.54, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[3-[4-[(3-chlorophenyl)-phenylmethyl]pyrazol-1-yl]prop-1-enyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid is sourced from PubChem (CID 67699755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).