6-(3,4-dihydro-2H-chromen-8-yl)-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid

About 6-(3,4-dihydro-2H-chromen-8-yl)-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid

6-(3,4-dihydro-2H-chromen-8-yl)-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid (PubChem CID 169239787) has the molecular formula C34H36FNO3 and a molecular weight of 525.66 g/mol. Its IUPAC name is 6-(3,4-dihydro-2H-chromen-8-yl)-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid.

Molecular Properties

Compound Name	6-(3,4-dihydro-2H-chromen-8-yl)-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
PubChem CID	169239787
Molecular Formula	C34H36FNO3
Molecular Weight	525.66 g/mol
Exact Mass	525.27
IUPAC Name	6-(3,4-dihydro-2H-chromen-8-yl)-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
SMILES	O=C(O)c1ccc2c(c1)CCCC(c1cccc3c1OCCC3)=C2c1ccc(CC2CN(CCCF)C2)cc1
InChI	InChI=1S/C34H36FNO3/c35-16-4-17-36-21-24(22-36)19-23-10-12-25(13-11-23)32-29-15-14-28(34(37)38)20-27(29)6-2-8-30(32)31-9-1-5-26-7-3-18-39-33(26)31/h1,5,9-15,20,24H,2-4,6-8,16-19,21-22H2,(H,37,38)
InChIKey	JBCSVHGEJSCZPI-UHFFFAOYSA-N
XLogP	6.84
TPSA	49.77 Å²
H-Bond Donors	1
H-Bond Acceptors	3
Rotatable Bonds	8
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.66
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dihydro-2H-chromen-8-yl)-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?

The IUPAC name of 6-(3,4-dihydro-2H-chromen-8-yl)-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid (CID 169239787) is 6-(3,4-dihydro-2H-chromen-8-yl)-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid.

What is the SMILES notation for 6-(3,4-dihydro-2H-chromen-8-yl)-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?

The canonical SMILES for 6-(3,4-dihydro-2H-chromen-8-yl)-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid is O=C(O)c1ccc2c(c1)CCCC(c1cccc3c1OCCC3)=C2c1ccc(CC2CN(CCCF)C2)cc1.

What is the InChIKey of 6-(3,4-dihydro-2H-chromen-8-yl)-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?

The InChIKey is JBCSVHGEJSCZPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36FNO3/c35-16-4-17-36-21-24(22-36)19-23-10-12-25(13-11-23)32-29-15-14-28(34(37)38)20-27(29)6-2-8-30(32)31-9-1-5-26-7-3-18-39-33(26)31/h1,5,9-15,20,24H,2-4,6-8,16-19,21-22H2,(H,37,38).

What are the key properties of 6-(3,4-dihydro-2H-chromen-8-yl)-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?

6-(3,4-dihydro-2H-chromen-8-yl)-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid has a molecular weight of 525.66 g/mol, XLogP of 6.84, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3,4-dihydro-2H-chromen-8-yl)-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid is sourced from PubChem (CID 169239787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).