2-[3-oxo-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylamino)propyl]benzoic acid

C21H23NO3 — CID 166201852

IUPAC2-[3-oxo-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylamino)propyl]benzoic acid
SMILESO=C(CCc1ccccc1C(=O)O)NC1CCCCc2ccccc21
InChIInChI=1S/C21H23NO3/c23-20(14-13-16-9-2-5-11-18(16)21(24)25)22-19-12-6-3-8-15-7-1-4-10-17(15)19/h1-2,4-5,7,9-11,19H,3,6,8,12-14H2,(H,22,23)(H,24,25)
InChIKeyOIXCGWAEXCVDNV-UHFFFAOYSA-N
MW337.42 g/mol
LogP3.90
Rot. Bonds5

About 2-[3-oxo-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylamino)propyl]benzoic acid

2-[3-oxo-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylamino)propyl]benzoic acid (PubChem CID 166201852) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is 2-[3-oxo-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylamino)propyl]benzoic acid.

Molecular Properties

Compound Name2-[3-oxo-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylamino)propyl]benzoic acid
PubChem CID166201852
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC Name2-[3-oxo-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylamino)propyl]benzoic acid
SMILESO=C(CCc1ccccc1C(=O)O)NC1CCCCc2ccccc21
InChIInChI=1S/C21H23NO3/c23-20(14-13-16-9-2-5-11-18(16)21(24)25)22-19-12-6-3-8-15-7-1-4-10-17(15)19/h1-2,4-5,7,9-11,19H,3,6,8,12-14H2,(H,22,23)(H,24,25)
InChIKeyOIXCGWAEXCVDNV-UHFFFAOYSA-N
XLogP3.90
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-[3-oxo-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylamino)propyl]benzoic acid with MolForge

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Related Compounds

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3-methylsulfanyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
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Frequently Asked Questions

What is the IUPAC name of 2-[3-oxo-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylamino)propyl]benzoic acid?
The IUPAC name of 2-[3-oxo-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylamino)propyl]benzoic acid (CID 166201852) is 2-[3-oxo-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylamino)propyl]benzoic acid.
What is the SMILES notation for 2-[3-oxo-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylamino)propyl]benzoic acid?
The canonical SMILES for 2-[3-oxo-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylamino)propyl]benzoic acid is O=C(CCc1ccccc1C(=O)O)NC1CCCCc2ccccc21.
What is the InChIKey of 2-[3-oxo-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylamino)propyl]benzoic acid?
The InChIKey is OIXCGWAEXCVDNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO3/c23-20(14-13-16-9-2-5-11-18(16)21(24)25)22-19-12-6-3-8-15-7-1-4-10-17(15)19/h1-2,4-5,7,9-11,19H,3,6,8,12-14H2,(H,22,23)(H,24,25).
What are the key properties of 2-[3-oxo-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylamino)propyl]benzoic acid?
2-[3-oxo-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylamino)propyl]benzoic acid has a molecular weight of 337.42 g/mol, XLogP of 3.90, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-oxo-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylamino)propyl]benzoic acid is sourced from PubChem (CID 166201852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).