2-[5-[3-(N-benzhydrylanilino)-3-oxopropyl]-5,6,7,8-tetrahydronaphthalen-1-yl]-2-oxoacetic acid

C34H31NO4 — CID 54302374

IUPAC2-[5-[3-(N-benzhydrylanilino)-3-oxopropyl]-5,6,7,8-tetrahydronaphthalen-1-yl]-2-oxoacetic acid
SMILESO=C(O)C(=O)c1cccc2c1CCCC2CCC(=O)N(c1ccccc1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H31NO4/c36-31(23-22-24-16-10-20-29-28(24)19-11-21-30(29)33(37)34(38)39)35(27-17-8-3-9-18-27)32(25-12-4-1-5-13-25)26-14-6-2-7-15-26/h1-9,11-15,17-19,21,24,32H,10,16,20,22-23H2,(H,38,39)
InChIKeySFDJHWPNFRTYAZ-UHFFFAOYSA-N
MW517.63 g/mol
LogP6.98
Rot. Bonds9

About 2-[5-[3-(N-benzhydrylanilino)-3-oxopropyl]-5,6,7,8-tetrahydronaphthalen-1-yl]-2-oxoacetic acid

2-[5-[3-(N-benzhydrylanilino)-3-oxopropyl]-5,6,7,8-tetrahydronaphthalen-1-yl]-2-oxoacetic acid (PubChem CID 54302374) has the molecular formula C34H31NO4 and a molecular weight of 517.63 g/mol. Its IUPAC name is 2-[5-[3-(N-benzhydrylanilino)-3-oxopropyl]-5,6,7,8-tetrahydronaphthalen-1-yl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[5-[3-(N-benzhydrylanilino)-3-oxopropyl]-5,6,7,8-tetrahydronaphthalen-1-yl]-2-oxoacetic acid
PubChem CID54302374
Molecular FormulaC34H31NO4
Molecular Weight517.63 g/mol
Exact Mass517.23
IUPAC Name2-[5-[3-(N-benzhydrylanilino)-3-oxopropyl]-5,6,7,8-tetrahydronaphthalen-1-yl]-2-oxoacetic acid
SMILESO=C(O)C(=O)c1cccc2c1CCCC2CCC(=O)N(c1ccccc1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H31NO4/c36-31(23-22-24-16-10-20-29-28(24)19-11-21-30(29)33(37)34(38)39)35(27-17-8-3-9-18-27)32(25-12-4-1-5-13-25)26-14-6-2-7-15-26/h1-9,11-15,17-19,21,24,32H,10,16,20,22-23H2,(H,38,39)
InChIKeySFDJHWPNFRTYAZ-UHFFFAOYSA-N
XLogP6.98
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.63
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-(N-benzhydrylanilino)-3-oxopropyl]-5,6,7,8-tetrahydronaphthalen-1-yl]-2-oxoacetic acid?
The IUPAC name of 2-[5-[3-(N-benzhydrylanilino)-3-oxopropyl]-5,6,7,8-tetrahydronaphthalen-1-yl]-2-oxoacetic acid (CID 54302374) is 2-[5-[3-(N-benzhydrylanilino)-3-oxopropyl]-5,6,7,8-tetrahydronaphthalen-1-yl]-2-oxoacetic acid.
What is the SMILES notation for 2-[5-[3-(N-benzhydrylanilino)-3-oxopropyl]-5,6,7,8-tetrahydronaphthalen-1-yl]-2-oxoacetic acid?
The canonical SMILES for 2-[5-[3-(N-benzhydrylanilino)-3-oxopropyl]-5,6,7,8-tetrahydronaphthalen-1-yl]-2-oxoacetic acid is O=C(O)C(=O)c1cccc2c1CCCC2CCC(=O)N(c1ccccc1)C(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[5-[3-(N-benzhydrylanilino)-3-oxopropyl]-5,6,7,8-tetrahydronaphthalen-1-yl]-2-oxoacetic acid?
The InChIKey is SFDJHWPNFRTYAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31NO4/c36-31(23-22-24-16-10-20-29-28(24)19-11-21-30(29)33(37)34(38)39)35(27-17-8-3-9-18-27)32(25-12-4-1-5-13-25)26-14-6-2-7-15-26/h1-9,11-15,17-19,21,24,32H,10,16,20,22-23H2,(H,38,39).
What are the key properties of 2-[5-[3-(N-benzhydrylanilino)-3-oxopropyl]-5,6,7,8-tetrahydronaphthalen-1-yl]-2-oxoacetic acid?
2-[5-[3-(N-benzhydrylanilino)-3-oxopropyl]-5,6,7,8-tetrahydronaphthalen-1-yl]-2-oxoacetic acid has a molecular weight of 517.63 g/mol, XLogP of 6.98, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-(N-benzhydrylanilino)-3-oxopropyl]-5,6,7,8-tetrahydronaphthalen-1-yl]-2-oxoacetic acid is sourced from PubChem (CID 54302374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).