4-[2-[8-(cyclopropylamino)-5,5,8-trimethyl-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid

C25H29NO2 — CID 70259589

IUPAC4-[2-[8-(cyclopropylamino)-5,5,8-trimethyl-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid
SMILESCC1(C)CCC(C)(NC2CC2)c2cc(C=Cc3ccc(C(=O)O)cc3)ccc21
InChIInChI=1S/C25H29NO2/c1-24(2)14-15-25(3,26-20-11-12-20)22-16-18(8-13-21(22)24)5-4-17-6-9-19(10-7-17)23(27)28/h4-10,13,16,20,26H,11-12,14-15H2,1-3H3,(H,27,28)
InChIKeyXIYDJRSXJIBDLA-UHFFFAOYSA-N
MW375.51 g/mol
LogP5.59
Rot. Bonds5

About 4-[2-[8-(cyclopropylamino)-5,5,8-trimethyl-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid

4-[2-[8-(cyclopropylamino)-5,5,8-trimethyl-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid (PubChem CID 70259589) has the molecular formula C25H29NO2 and a molecular weight of 375.51 g/mol. Its IUPAC name is 4-[2-[8-(cyclopropylamino)-5,5,8-trimethyl-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[8-(cyclopropylamino)-5,5,8-trimethyl-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid
PubChem CID70259589
Molecular FormulaC25H29NO2
Molecular Weight375.51 g/mol
Exact Mass375.22
IUPAC Name4-[2-[8-(cyclopropylamino)-5,5,8-trimethyl-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid
SMILESCC1(C)CCC(C)(NC2CC2)c2cc(C=Cc3ccc(C(=O)O)cc3)ccc21
InChIInChI=1S/C25H29NO2/c1-24(2)14-15-25(3,26-20-11-12-20)22-16-18(8-13-21(22)24)5-4-17-6-9-19(10-7-17)23(27)28/h4-10,13,16,20,26H,11-12,14-15H2,1-3H3,(H,27,28)
InChIKeyXIYDJRSXJIBDLA-UHFFFAOYSA-N
XLogP5.59
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.51
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[8-(cyclopropylamino)-5,5,8-trimethyl-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid?
The IUPAC name of 4-[2-[8-(cyclopropylamino)-5,5,8-trimethyl-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid (CID 70259589) is 4-[2-[8-(cyclopropylamino)-5,5,8-trimethyl-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid.
What is the SMILES notation for 4-[2-[8-(cyclopropylamino)-5,5,8-trimethyl-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid?
The canonical SMILES for 4-[2-[8-(cyclopropylamino)-5,5,8-trimethyl-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid is CC1(C)CCC(C)(NC2CC2)c2cc(C=Cc3ccc(C(=O)O)cc3)ccc21.
What is the InChIKey of 4-[2-[8-(cyclopropylamino)-5,5,8-trimethyl-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid?
The InChIKey is XIYDJRSXJIBDLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO2/c1-24(2)14-15-25(3,26-20-11-12-20)22-16-18(8-13-21(22)24)5-4-17-6-9-19(10-7-17)23(27)28/h4-10,13,16,20,26H,11-12,14-15H2,1-3H3,(H,27,28).
What are the key properties of 4-[2-[8-(cyclopropylamino)-5,5,8-trimethyl-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid?
4-[2-[8-(cyclopropylamino)-5,5,8-trimethyl-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid has a molecular weight of 375.51 g/mol, XLogP of 5.59, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[8-(cyclopropylamino)-5,5,8-trimethyl-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid is sourced from PubChem (CID 70259589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).