5-[4-(4-formylpiperidin-1-yl)phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid

C24H25NO3 — CID 170705620

IUPAC5-[4-(4-formylpiperidin-1-yl)phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
SMILESO=CC1CCN(c2ccc(C3=CCCCc4cc(C(=O)O)ccc43)cc2)CC1
InChIInChI=1S/C24H25NO3/c26-16-17-11-13-25(14-12-17)21-8-5-18(6-9-21)22-4-2-1-3-19-15-20(24(27)28)7-10-23(19)22/h4-10,15-17H,1-3,11-14H2,(H,27,28)
InChIKeyCNGMMTZDLQBUSU-UHFFFAOYSA-N
MW375.47 g/mol
LogP4.57
Rot. Bonds4

About 5-[4-(4-formylpiperidin-1-yl)phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid

5-[4-(4-formylpiperidin-1-yl)phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid (PubChem CID 170705620) has the molecular formula C24H25NO3 and a molecular weight of 375.47 g/mol. Its IUPAC name is 5-[4-(4-formylpiperidin-1-yl)phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid.

Molecular Properties

Compound Name5-[4-(4-formylpiperidin-1-yl)phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
PubChem CID170705620
Molecular FormulaC24H25NO3
Molecular Weight375.47 g/mol
Exact Mass375.18
IUPAC Name5-[4-(4-formylpiperidin-1-yl)phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
SMILESO=CC1CCN(c2ccc(C3=CCCCc4cc(C(=O)O)ccc43)cc2)CC1
InChIInChI=1S/C24H25NO3/c26-16-17-11-13-25(14-12-17)21-8-5-18(6-9-21)22-4-2-1-3-19-15-20(24(27)28)7-10-23(19)22/h4-10,15-17H,1-3,11-14H2,(H,27,28)
InChIKeyCNGMMTZDLQBUSU-UHFFFAOYSA-N
XLogP4.57
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-formylpiperidin-1-yl)phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?
The IUPAC name of 5-[4-(4-formylpiperidin-1-yl)phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid (CID 170705620) is 5-[4-(4-formylpiperidin-1-yl)phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid.
What is the SMILES notation for 5-[4-(4-formylpiperidin-1-yl)phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?
The canonical SMILES for 5-[4-(4-formylpiperidin-1-yl)phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid is O=CC1CCN(c2ccc(C3=CCCCc4cc(C(=O)O)ccc43)cc2)CC1.
What is the InChIKey of 5-[4-(4-formylpiperidin-1-yl)phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?
The InChIKey is CNGMMTZDLQBUSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO3/c26-16-17-11-13-25(14-12-17)21-8-5-18(6-9-21)22-4-2-1-3-19-15-20(24(27)28)7-10-23(19)22/h4-10,15-17H,1-3,11-14H2,(H,27,28).
What are the key properties of 5-[4-(4-formylpiperidin-1-yl)phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?
5-[4-(4-formylpiperidin-1-yl)phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid has a molecular weight of 375.47 g/mol, XLogP of 4.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-formylpiperidin-1-yl)phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid is sourced from PubChem (CID 170705620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).